LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52422 3.52422 3.52422 Created orthogonal box = (0 0 0) to (4.31627 2.492 118.013) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75503 4.984 6.10413 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 2 1 38 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) = 4.347 | 4.347 | 4.347 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -516.50957 -516.50957 2841.9606 -722.07219 -722.07219 9970.0262 -516.50957 0 100 -516.95512 -516.95512 165.44875 -523.37422 789.28527 230.4352 -516.95512 0 200 -516.96479 -516.96479 -226.757 -88.909106 -344.82637 -246.53552 -516.96479 0 300 -516.96663 -516.96663 -5.241077 -10.096056 1.0644752 -6.6916506 -516.96663 0 400 -516.96667 -516.96667 27.458367 76.1451 19.99511 -13.765111 -516.96667 0 500 -516.96669 -516.96669 0.19647719 0.25422353 0.24273386 0.092474178 -516.96669 0 600 -516.96669 -516.96669 0.0035138384 -0.018574453 0.04458676 -0.015470792 -516.96669 0 700 -516.96669 -516.96669 -5.5089502e-06 -5.7310161e-05 3.2829464e-05 7.9538463e-06 -516.96669 0 800 -516.96669 -516.96669 7.4857748e-08 -1.6666035e-07 3.6310342e-07 2.8130178e-08 -516.96669 0 900 -516.96669 -516.96669 -1.8169641e-08 4.2101451e-08 -6.7723712e-08 -2.8886661e-08 -516.96669 0 986 -516.96669 -516.96669 7.4885961e-09 6.4212378e-08 -4.534861e-08 3.6020203e-09 -516.96669 0 Loop time of 0.799582 on 1 procs for 986 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.509574585 -516.96669417 -516.96669417 Force two-norm initial, final = 8.86135 6.60315e-11 Force max component initial, final = 7.89902 5.09666e-11 Final line search alpha, max atom move = 1 5.09666e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5663 | 0.5663 | 0.5663 | 0.0 | 70.82 Neigh | 0.11661 | 0.11661 | 0.11661 | 0.0 | 14.58 Comm | 0.038349 | 0.038349 | 0.038349 | 0.0 | 4.80 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07816 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 256 Dangerous builds = 169 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.472 | 4.472 | 4.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986 -516.95264 -516.95264 -1005.268 1114.5436 900.06296 -5030.4104 -516.95264 0 1000 -517.16886 -517.16886 -20.79884 1914.9198 -626.06751 -1351.2488 -517.16886 0 1100 -517.21961 -517.21961 25.524254 -2.7296827 82.521285 -3.2188385 -517.21961 0 1200 -517.22376 -517.22376 -200.04905 -541.30757 -575.79271 516.95314 -517.22376 0 1300 -517.22654 -517.22654 9.343306 6.2479822 4.2315028 17.550433 -517.22654 0 1400 -517.22656 -517.22656 -14.089058 -5.6180075 -24.026651 -12.622515 -517.22656 0 1500 -517.22656 -517.22656 -10.674357 -14.895059 -12.901986 -4.226026 -517.22656 0 1600 -517.22656 -517.22656 0.22528988 -2.2654818 3.3316471 -0.39029572 -517.22656 0 1700 -517.22656 -517.22656 0.10590526 -1.2165974 1.2728437 0.26146947 -517.22656 0 1800 -517.22656 -517.22656 0.10617398 -0.30517516 0.49738115 0.12631596 -517.22656 0 1900 -517.22656 -517.22656 0.75921139 0.88330036 0.0046742044 1.3896596 -517.22656 0 2000 -517.22656 -517.22656 0.037684661 0.08208846 0.045407522 -0.014441999 -517.22656 0 2100 -517.22656 -517.22656 -0.092086514 -0.074855619 -0.10659269 -0.094811237 -517.22656 0 2200 -517.22656 -517.22656 -0.004515348 -0.0028967264 -0.020879326 0.010230008 -517.22656 0 2300 -517.22656 -517.22656 -0.00021429827 -0.0010259728 0.00025004402 0.00013303394 -517.22656 0 2400 -517.22656 -517.22656 -2.4925842e-07 3.1672204e-05 -2.2073397e-05 -1.0346582e-05 -517.22656 0 2500 -517.22656 -517.22656 -2.1449658e-08 1.7857882e-06 8.13657e-07 -2.6637942e-06 -517.22656 0 Loop time of 0.960284 on 1 procs for 1514 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.952635009 -517.226563572 -517.226563572 Force two-norm initial, final = 4.55395 9.56276e-09 Force max component initial, final = 3.99072 2.66226e-09 Final line search alpha, max atom move = 1 2.66226e-09 Iterations, force evaluations = 1514 3028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74876 | 0.74876 | 0.74876 | 0.0 | 77.97 Neigh | 0.062282 | 0.062282 | 0.062282 | 0.0 | 6.49 Comm | 0.037462 | 0.037462 | 0.037462 | 0.0 | 3.90 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1115 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9412 Ave neighs/atom = 81.1379 Neighbor list builds = 205 Dangerous builds = 114 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2500 -517.22656 -517.22656 -2.1426679e-08 1.7857927e-06 8.1365869e-07 -2.6637314e-06 -517.22656 0 2573 -517.22656 -517.22656 -6.0574324e-11 7.8053881e-09 -2.9896738e-10 -7.6881437e-09 -517.22656 0 Loop time of 0.07917 on 1 procs for 73 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 = -517.226563572 -517.226563572 -517.226563572 Force two-norm initial, final = 8.66145e-09 4.28874e-11 Force max component initial, final = 2.66226e-09 1.20318e-11 Final line search alpha, max atom move = 1 1.20318e-11 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073018 | 0.073018 | 0.073018 | 0.0 | 92.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.08 Other | | 0.004699 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2573 -517.20545 -517.20545 196.28376 -371.80263 670.4762 290.17771 -517.20545 0 2600 -517.20574 -517.20574 -21.419583 -59.764993 -19.509573 15.015819 -517.20574 0 2700 -517.20576 -517.20576 0.41927242 1.9410731 -0.982745 0.29948921 -517.20576 0 2800 -517.20576 -517.20576 0.058243011 -0.39335066 0.83826509 -0.2701854 -517.20576 0 2900 -517.20576 -517.20576 -0.39963558 -0.19810147 -0.35096171 -0.64984357 -517.20576 0 3000 -517.20576 -517.20576 2.9601736e-05 -0.00015495209 -0.00045257083 0.00069632813 -517.20576 0 3100 -517.20576 -517.20576 -8.1193745e-06 -0.0004619853 0.00023039144 0.00020723574 -517.20576 0 3200 -517.20576 -517.20576 -6.3931739e-06 -1.954495e-06 -8.6724656e-06 -8.5525612e-06 -517.20576 0 3234 -517.20576 -517.20576 -1.5506572e-06 -1.5855547e-06 -1.155646e-07 -2.9508524e-06 -517.20576 0 Loop time of 0.45667 on 1 procs for 661 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.205453582 -517.205762818 -517.205762818 Force two-norm initial, final = 0.65297 2.67754e-09 Force max component initial, final = 0.531248 2.33817e-09 Final line search alpha, max atom move = 1 2.33817e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36525 | 0.36525 | 0.36525 | 0.0 | 79.98 Neigh | 0.010042 | 0.010042 | 0.010042 | 0.0 | 2.20 Comm | 0.014115 | 0.014115 | 0.014115 | 0.0 | 3.09 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.15 Other | | 0.06646 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 3234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3234 -517.14306 -517.14306 494.7816 -131.1669 845.78668 769.72502 -517.14306 0 3300 -517.14459 -517.14459 -10.674341 -7.3120228 -3.0563934 -21.654605 -517.14459 0 3400 -517.14463 -517.14463 0.25508481 -0.085922433 -2.066195 2.9173719 -517.14463 0 3500 -517.14463 -517.14463 1.2955672 0.9583265 2.8118225 0.11655272 -517.14463 0 3600 -517.14463 -517.14463 -0.0086201718 0.0023879455 0.049522448 -0.077770909 -517.14463 0 3617 -517.14463 -517.14463 0.10237815 0.37716701 0.010611635 -0.080644192 -517.14463 0 Loop time of 0.208202 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.143062272 -517.144627151 -517.144627151 Force two-norm initial, final = 0.929761 0.000307685 Force max component initial, final = 0.670221 0.000299003 Final line search alpha, max atom move = 1 0.000299003 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15774 | 0.15774 | 0.15774 | 0.0 | 75.76 Neigh | 0.014984 | 0.014984 | 0.014984 | 0.0 | 7.20 Comm | 0.0089867 | 0.0089867 | 0.0089867 | 0.0 | 4.32 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.03 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.18 Other | | 0.02605 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 Neighbor list builds = 58 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 : 3617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3617 -517.05016 -517.05016 564.88625 -105.19798 765.10089 1034.7558 -517.05016 0 3700 -517.05294 -517.05294 25.884088 -8.3387341 31.996549 53.994449 -517.05294 0 3800 -517.05296 -517.05296 0.82905196 0.89848188 0.54855189 1.0401221 -517.05296 0 3900 -517.05296 -517.05296 -0.44790937 -0.67327776 -0.13574121 -0.53470915 -517.05296 0 4000 -517.05296 -517.05296 0.0084401847 0.016441112 0.03740822 -0.028528778 -517.05296 0 4013 -517.05296 -517.05296 -0.0024263112 -0.00059419463 0.0070791406 -0.01376388 -517.05296 0 Loop time of 0.240544 on 1 procs for 396 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.050155435 -517.05296487 -517.05296487 Force two-norm initial, final = 1.05154 3.31075e-05 Force max component initial, final = 0.820168 1.091e-05 Final line search alpha, max atom move = 1 1.091e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.166 | 0.166 | 0.166 | 0.0 | 69.01 Neigh | 0.038626 | 0.038626 | 0.038626 | 0.0 | 16.06 Comm | 0.0095754 | 0.0095754 | 0.0095754 | 0.0 | 3.98 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.16 Other | | 0.02589 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4013 -516.94277 -516.94277 637.22649 10.391143 652.38313 1248.9052 -516.94277 0 4100 -516.94702 -516.94702 -33.965992 -44.483176 -3.9514904 -53.463311 -516.94702 0 4200 -516.94707 -516.94707 2.6482621 2.5981314 4.1251688 1.2214861 -516.94707 0 4300 -516.94707 -516.94707 0.13329694 0.0095972474 0.22709012 0.16320344 -516.94707 0 4376 -516.94707 -516.94707 0.015204127 0.012292771 0.025272975 0.0080466339 -516.94707 0 Loop time of 0.193035 on 1 procs for 363 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 = -516.942765884 -516.947074032 -516.947074032 Force two-norm initial, final = 1.15511 2.56412e-05 Force max component initial, final = 0.990201 2.00427e-05 Final line search alpha, max atom move = 1 2.00427e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14027 | 0.14027 | 0.14027 | 0.0 | 72.67 Neigh | 0.021202 | 0.021202 | 0.021202 | 0.0 | 10.98 Comm | 0.0086975 | 0.0086975 | 0.0086975 | 0.0 | 4.51 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.17 Other | | 0.0225 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 4376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4376 -516.83883 -516.83883 775.51207 304.48105 545.46874 1476.5864 -516.83883 0 4400 -516.8448 -516.8448 34.103077 397.4717 -31.013585 -264.14889 -516.8448 0 4500 -516.8455 -516.8455 2.8907713 -34.12375 20.224932 22.571132 -516.8455 0 4600 -516.84553 -516.84553 -5.9189234 -3.4150453 -2.3778942 -11.963831 -516.84553 0 4700 -516.84553 -516.84553 0.20539858 0.66988795 -0.17109687 0.11740466 -516.84553 0 4800 -516.84553 -516.84553 -0.072403816 -0.10427174 0.0099374018 -0.12287711 -516.84553 0 4900 -516.84553 -516.84553 -0.037106991 0.030270237 -0.1589294 0.017338191 -516.84553 0 5000 -516.84553 -516.84553 -0.0057001471 -0.0065551706 -0.0082578444 -0.0022874262 -516.84553 0 5100 -516.84553 -516.84553 0.00012750179 -0.00017970913 0.0016047122 -0.0010424977 -516.84553 0 5200 -516.84553 -516.84553 -4.865586e-08 8.9326518e-08 -1.1459025e-07 -1.2070384e-07 -516.84553 0 5287 -516.84553 -516.84553 -1.6741156e-08 -6.4194564e-08 1.7882484e-08 -3.9113885e-09 -516.84553 0 Loop time of 0.441539 on 1 procs for 911 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 = -516.838828138 -516.845527498 -516.845527498 Force two-norm initial, final = 1.31966 5.66557e-11 Force max component initial, final = 1.17115 5.09376e-11 Final line search alpha, max atom move = 1 5.09376e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34226 | 0.34226 | 0.34226 | 0.0 | 77.52 Neigh | 0.026241 | 0.026241 | 0.026241 | 0.0 | 5.94 Comm | 0.018489 | 0.018489 | 0.018489 | 0.0 | 4.19 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.17 Other | | 0.05366 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 5287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5287 -516.75907 -516.75907 968.91926 742.37529 455.41258 1708.9699 -516.75907 0 5300 -516.76743 -516.76743 101.10464 164.01165 90.168839 49.133416 -516.76743 0 5400 -516.76983 -516.76983 -14.727456 -32.733817 -0.34267809 -11.105873 -516.76983 0 5500 -516.76987 -516.76987 -1.6738083 -2.5360472 -2.0583264 -0.42705124 -516.76987 0 5600 -516.76987 -516.76987 -0.094942315 -0.091113762 -0.014415089 -0.17929809 -516.76987 0 5700 -516.76987 -516.76987 0.033760232 0.049332128 -0.0033293669 0.055277936 -516.76987 0 5800 -516.76987 -516.76987 0.00033256083 -0.00068083028 0.0015202937 0.00015821911 -516.76987 0 5900 -516.76987 -516.76987 1.5307417e-05 1.409161e-05 -1.2564471e-05 4.4395113e-05 -516.76987 0 6000 -516.76987 -516.76987 -4.4024614e-07 1.0083956e-06 -8.8523612e-07 -1.4438979e-06 -516.76987 0 6100 -516.76987 -516.76987 -6.5208331e-08 -5.4001923e-08 -1.0448918e-07 -3.7133889e-08 -516.76987 0 6151 -516.76987 -516.76987 -1.2401217e-08 -1.1520624e-08 -6.101846e-09 -1.9581181e-08 -516.76987 0 Loop time of 0.840116 on 1 procs for 864 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 = -516.759067914 -516.769867871 -516.769867871 Force two-norm initial, final = 1.57798 1.92054e-11 Force max component initial, final = 1.35615 1.55423e-11 Final line search alpha, max atom move = 1 1.55423e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61996 | 0.61996 | 0.61996 | 0.0 | 73.79 Neigh | 0.049654 | 0.049654 | 0.049654 | 0.0 | 5.91 Comm | 0.0595 | 0.0595 | 0.0595 | 0.0 | 7.08 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.10 Other | | 0.11 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6151 -516.7248 -516.7248 865.99796 793.5996 398.68059 1405.7137 -516.7248 0 6200 -516.73205 -516.73205 -53.572116 -83.255834 -39.046618 -38.413895 -516.73205 0 6300 -516.73267 -516.73267 -1.8500624 -4.0227104 2.6662965 -4.1937734 -516.73267 0 6400 -516.73268 -516.73268 0.88989598 1.643342 0.14467565 0.88167033 -516.73268 0 6500 -516.73268 -516.73268 0.21264854 0.34441736 0.24915868 0.044369566 -516.73268 0 6600 -516.73268 -516.73268 0.15107439 0.34745918 0.17190246 -0.066138484 -516.73268 0 6700 -516.73268 -516.73268 0.0094140946 0.0068766588 -0.00015916655 0.021524791 -516.73268 0 6800 -516.73268 -516.73268 0.0004466808 0.00016142771 0.00087953595 0.00029907873 -516.73268 0 6900 -516.73268 -516.73268 2.0047804e-05 6.5680615e-05 -2.9249755e-05 2.3712551e-05 -516.73268 0 6993 -516.73268 -516.73268 -1.1201983e-08 -2.4495975e-08 -1.673212e-08 7.622145e-09 -516.73268 0 Loop time of 0.620619 on 1 procs for 842 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.724802459 -516.732681854 -516.732681854 Force two-norm initial, final = 1.36403 3.32164e-11 Force max component initial, final = 1.11634 1.94613e-11 Final line search alpha, max atom move = 1 1.94613e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48322 | 0.48322 | 0.48322 | 0.0 | 77.86 Neigh | 0.055166 | 0.055166 | 0.055166 | 0.0 | 8.89 Comm | 0.030368 | 0.030368 | 0.030368 | 0.0 | 4.89 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.11 Other | | 0.05104 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6993 -516.71984 -516.71984 383.61928 353.45436 184.72865 612.67483 -516.71984 0 7000 -516.72073 -516.72073 7.1015852 18.641512 23.516268 -20.853024 -516.72073 0 7100 -516.72126 -516.72126 -0.43858445 1.4682447 -4.4981213 1.7141233 -516.72126 0 7200 -516.72127 -516.72127 -0.093236743 -0.041088218 -0.034518493 -0.20410352 -516.72127 0 7300 -516.72127 -516.72127 -0.031272111 -0.056488295 -0.051189912 0.013861875 -516.72127 0 7390 -516.72127 -516.72127 0.0010350348 0.0015933022 0.00090380543 0.00060799663 -516.72127 0 Loop time of 0.244138 on 1 procs for 397 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.719837688 -516.721271038 -516.721271038 Force two-norm initial, final = 0.597979 2.84645e-06 Force max component initial, final = 0.486902 1.26645e-06 Final line search alpha, max atom move = 1 1.26645e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17925 | 0.17925 | 0.17925 | 0.0 | 73.42 Neigh | 0.024695 | 0.024695 | 0.024695 | 0.0 | 10.12 Comm | 0.0088458 | 0.0088458 | 0.0088458 | 0.0 | 3.62 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.13 Other | | 0.03098 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 7390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7390 -516.72607 -516.72607 -151.11093 -179.92443 -92.095791 -181.31256 -516.72607 0 7400 -516.72625 -516.72625 2.4748494 -44.729126 41.355647 10.798028 -516.72625 0 7500 -516.72629 -516.72629 -0.012510176 -0.021842338 -0.29514232 0.27945413 -516.72629 0 7600 -516.72629 -516.72629 -0.094863323 -0.47541904 0.10472083 0.086108241 -516.72629 0 7700 -516.72629 -516.72629 -0.024750015 0.086016049 -0.01974042 -0.14052567 -516.72629 0 7800 -516.72629 -516.72629 -0.092107209 -0.064281788 -0.082858648 -0.12918119 -516.72629 0 7900 -516.72629 -516.72629 -7.1404824e-05 -7.3280704e-05 -9.9840202e-05 -4.1093567e-05 -516.72629 0 8000 -516.72629 -516.72629 -6.0217324e-06 -1.8547112e-06 5.0546298e-06 -2.1265116e-05 -516.72629 0 Loop time of 0.581337 on 1 procs for 610 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 = -516.726065908 -516.726288765 -516.726288765 Force two-norm initial, final = 0.224729 1.82955e-08 Force max component initial, final = 0.144137 1.69038e-08 Final line search alpha, max atom move = 1 1.69038e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44857 | 0.44857 | 0.44857 | 0.0 | 77.16 Neigh | 0.018914 | 0.018914 | 0.018914 | 0.0 | 3.25 Comm | 0.028214 | 0.028214 | 0.028214 | 0.0 | 4.85 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.10 Other | | 0.08494 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 8000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8000 -516.74676 -516.74676 -664.76129 -703.91499 -365.9751 -924.39378 -516.74676 0 8100 -516.75092 -516.75092 -6.0111965 21.78739 -67.075283 27.254303 -516.75092 0 8200 -516.75095 -516.75095 -3.6097235 -8.6173941 -1.665273 -0.54650339 -516.75095 0 8300 -516.75095 -516.75095 0.014657979 0.023651316 0.024762564 -0.0044399411 -516.75095 0 8400 -516.75095 -516.75095 0.0015432059 0.0021402323 0.00074154541 0.0017478401 -516.75095 0 8500 -516.75095 -516.75095 -2.3236695e-07 9.1787113e-07 -8.9013974e-07 -7.2483225e-07 -516.75095 0 8577 -516.75095 -516.75095 -3.4271295e-09 -4.3466834e-08 -1.3846981e-08 4.7032426e-08 -516.75095 0 Loop time of 0.473047 on 1 procs for 577 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.746761852 -516.750947888 -516.750947888 Force two-norm initial, final = 1.0023 5.30157e-11 Force max component initial, final = 0.73477 3.73748e-11 Final line search alpha, max atom move = 1 3.73748e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32681 | 0.32681 | 0.32681 | 0.0 | 69.09 Neigh | 0.040717 | 0.040717 | 0.040717 | 0.0 | 8.61 Comm | 0.026315 | 0.026315 | 0.026315 | 0.0 | 5.56 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.10 Other | | 0.07863 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8577 -516.79767 -516.79767 -930.05962 -904.94171 -493.86898 -1391.3682 -516.79767 0 8600 -516.80594 -516.80594 31.812812 -28.557399 89.161977 34.833857 -516.80594 0 8700 -516.8071 -516.8071 2.4082884 2.4249694 2.6913605 2.1085353 -516.8071 0 8800 -516.8071 -516.8071 -1.3181237 -0.84144589 0.28088117 -3.3938064 -516.8071 0 8900 -516.8071 -516.8071 -0.39703156 -1.0891233 1.0965318 -1.1985032 -516.8071 0 9000 -516.8071 -516.8071 0.36771802 0.29792268 0.48353174 0.32169963 -516.8071 0 9100 -516.8071 -516.8071 -0.012967673 0.02807456 0.0011099032 -0.068087482 -516.8071 0 9158 -516.8071 -516.8071 0.0027713592 0.0018312952 0.0031531475 0.0033296349 -516.8071 0 Loop time of 0.308513 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.79766778 -516.807101528 -516.807101528 Force two-norm initial, final = 1.42944 3.97384e-06 Force max component initial, final = 1.10538 2.64443e-06 Final line search alpha, max atom move = 1 2.64443e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23351 | 0.23351 | 0.23351 | 0.0 | 75.69 Neigh | 0.023154 | 0.023154 | 0.023154 | 0.0 | 7.50 Comm | 0.013304 | 0.013304 | 0.013304 | 0.0 | 4.31 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.03 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.17 Other | | 0.03793 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 9158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9158 -516.8875 -516.8875 -822.9912 -566.35142 -548.08181 -1354.5404 -516.8875 0 9200 -516.89482 -516.89482 -100.60797 -184.786 -242.57433 125.53644 -516.89482 0 9300 -516.89516 -516.89516 1.9075644 0.33699272 9.5647332 -4.1790328 -516.89516 0 9400 -516.89518 -516.89518 1.1721581 1.3998348 0.012862571 2.103777 -516.89518 0 9500 -516.89518 -516.89518 -0.087886785 0.13798831 -0.28687221 -0.11477645 -516.89518 0 9600 -516.89518 -516.89518 0.027899183 0.063869356 -0.015529937 0.035358131 -516.89518 0 9700 -516.89518 -516.89518 0.0026385259 -0.0028985404 0.015822445 -0.005008327 -516.89518 0 9800 -516.89518 -516.89518 0.00038965473 0.00045767389 0.00037843232 0.00033285799 -516.89518 0 9844 -516.89518 -516.89518 0.00011523884 0.00018329686 0.00016586412 -3.4444619e-06 -516.89518 0 Loop time of 0.356051 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.887497859 -516.895176093 -516.895176093 Force two-norm initial, final = 1.29819 2.67491e-07 Force max component initial, final = 1.07534 1.45456e-07 Final line search alpha, max atom move = 1 1.45456e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26563 | 0.26563 | 0.26563 | 0.0 | 74.60 Neigh | 0.03136 | 0.03136 | 0.03136 | 0.0 | 8.81 Comm | 0.015473 | 0.015473 | 0.015473 | 0.0 | 4.35 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.04 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.17 Other | | 0.04285 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9844 -516.99043 -516.99043 -652.4265 -194.81989 -631.61822 -1130.8414 -516.99043 0 9900 -516.99513 -516.99513 -7.6848194 84.384433 -28.013512 -79.425379 -516.99513 0 10000 -516.99527 -516.99527 -0.86061069 -0.88641335 -0.32044451 -1.3749742 -516.99527 0 10100 -516.99527 -516.99527 1.236066 1.4433286 2.2611823 0.0036870325 -516.99527 0 10200 -516.99527 -516.99527 0.036319165 1.599472 -1.6575858 0.16707122 -516.99527 0 10300 -516.99527 -516.99527 -0.028375039 -0.056915398 -0.014877309 -0.01333241 -516.99527 0 10400 -516.99527 -516.99527 0.00075917553 0.00065149611 0.00074279397 0.00088323649 -516.99527 0 10435 -516.99527 -516.99527 -0.00034936026 0.00083985065 -0.00084844832 -0.0010394831 -516.99527 0 Loop time of 0.319237 on 1 procs for 591 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.990425209 -516.995274801 -516.995274801 Force two-norm initial, final = 1.08363 1.26252e-06 Force max component initial, final = 0.897235 8.24685e-07 Final line search alpha, max atom move = 1 8.24685e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23922 | 0.23922 | 0.23922 | 0.0 | 74.94 Neigh | 0.025789 | 0.025789 | 0.025789 | 0.0 | 8.08 Comm | 0.01384 | 0.01384 | 0.01384 | 0.0 | 4.34 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.18 Other | | 0.03971 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 10435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10435 -517.08531 -517.08531 -557.26552 -3.9843168 -730.90578 -936.90646 -517.08531 0 10500 -517.08837 -517.08837 -52.130103 -50.701041 18.274263 -123.96353 -517.08837 0 10600 -517.08846 -517.08846 3.9320555 8.4876894 -2.5828387 5.8913158 -517.08846 0 10700 -517.08846 -517.08846 -0.77255732 1.1062182 -0.67385095 -2.7500392 -517.08846 0 10800 -517.08846 -517.08846 -0.29206361 -0.42814919 -0.21739356 -0.23064808 -517.08846 0 10900 -517.08846 -517.08846 0.0042346234 -0.018192186 -0.0031516912 0.034047747 -517.08846 0 11000 -517.08846 -517.08846 0.00010657625 -5.8144748e-05 0.0004628106 -8.4937114e-05 -517.08846 0 11100 -517.08846 -517.08846 1.5812919e-05 3.711934e-05 1.4346496e-05 -4.027078e-06 -517.08846 0 11107 -517.08846 -517.08846 -2.1109969e-05 9.6688614e-08 -1.7257803e-05 -4.6168793e-05 -517.08846 0 Loop time of 0.347432 on 1 procs for 672 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.085306353 -517.088463515 -517.088463515 Force two-norm initial, final = 0.975774 6.60957e-08 Force max component initial, final = 0.743053 3.66142e-08 Final line search alpha, max atom move = 1 3.66142e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26435 | 0.26435 | 0.26435 | 0.0 | 76.09 Neigh | 0.025362 | 0.025362 | 0.025362 | 0.0 | 7.30 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 4.31 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.17 Other | | 0.04202 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9430 ave 9430 max 9430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9430 Ave neighs/atom = 81.2931 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11107 -517.15583 -517.15583 -492.83069 68.116739 -820.95859 -725.65023 -517.15583 0 11200 -517.1577 -517.1577 -14.623105 -15.95178 -8.9259913 -18.991543 -517.1577 0 11300 -517.15772 -517.15772 -0.74422442 -0.90230743 -0.40380988 -0.92655595 -517.15772 0 11400 -517.15772 -517.15772 0.12438381 0.042653161 -0.041567291 0.37206555 -517.15772 0 11425 -517.15772 -517.15772 -0.20201488 -0.14205774 -0.34065467 -0.12333224 -517.15772 0 Loop time of 0.188187 on 1 procs for 318 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.15583495 -517.157720657 -517.157720657 Force two-norm initial, final = 0.892111 0.000375562 Force max component initial, final = 0.650881 0.000270071 Final line search alpha, max atom move = 1 0.000270071 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13867 | 0.13867 | 0.13867 | 0.0 | 73.69 Neigh | 0.021193 | 0.021193 | 0.021193 | 0.0 | 11.26 Comm | 0.007812 | 0.007812 | 0.007812 | 0.0 | 4.15 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.15 Other | | 0.02018 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9470 ave 9470 max 9470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9470 Ave neighs/atom = 81.6379 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 : 11425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11425 -517.18999 -517.18999 -260.76469 284.9224 -705.07821 -362.13827 -517.18999 0 11500 -517.19053 -517.19053 -2.2002946 6.938209 -23.119117 9.5800241 -517.19053 0 11600 -517.19054 -517.19054 0.7811281 0.50727922 -0.03638736 1.8724924 -517.19054 0 11700 -517.19054 -517.19054 0.45954594 0.4106636 0.094376985 0.87359723 -517.19054 0 11800 -517.19054 -517.19054 -0.10480692 -0.1580728 -0.042472067 -0.11387588 -517.19054 0 11900 -517.19054 -517.19054 -0.048311562 -0.10918681 -0.10225616 0.066508277 -517.19054 0 12000 -517.19054 -517.19054 0.0012086357 -0.0065074819 0.0075039376 0.0026294516 -517.19054 0 12100 -517.19054 -517.19054 2.0838852e-05 3.4321472e-05 -3.7292052e-05 6.5487138e-05 -517.19054 0 12200 -517.19054 -517.19054 -9.8409241e-08 1.7861317e-06 -1.3640343e-07 -1.944956e-06 -517.19054 0 12253 -517.19054 -517.19054 7.6962145e-09 1.5140169e-08 6.9119985e-09 1.0364759e-09 -517.19054 0 Loop time of 0.474278 on 1 procs for 828 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 = -517.189993707 -517.190540958 -517.190540958 Force two-norm initial, final = 0.67473 1.39122e-11 Force max component initial, final = 0.558853 1.1996e-11 Final line search alpha, max atom move = 1 1.1996e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38563 | 0.38563 | 0.38563 | 0.0 | 81.31 Neigh | 0.012466 | 0.012466 | 0.012466 | 0.0 | 2.63 Comm | 0.017944 | 0.017944 | 0.017944 | 0.0 | 3.78 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.17 Other | | 0.05731 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9470 ave 9470 max 9470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9470 Ave neighs/atom = 81.6379 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12253 -517.18301 -517.18301 77.374417 647.71207 -510.16563 94.576813 -517.18301 0 12300 -517.18316 -517.18316 -0.3704352 -0.67202467 -0.79544359 0.35616266 -517.18316 0 12400 -517.18316 -517.18316 -0.0061993881 -0.010804222 0.023191316 -0.030985259 -517.18316 0 12500 -517.18316 -517.18316 0.0095031883 0.0045826925 0.0079299546 0.015996918 -517.18316 0 12600 -517.18316 -517.18316 2.3157304e-05 3.033316e-05 1.5862557e-05 2.3276194e-05 -517.18316 0 12700 -517.18316 -517.18316 -7.4581307e-09 -6.4133104e-09 -1.4462994e-08 -1.4980875e-09 -517.18316 0 12719 -517.18316 -517.18316 4.3983649e-09 1.5468867e-08 -1.0373657e-08 8.0998846e-09 -517.18316 0 Loop time of 0.24952 on 1 procs for 466 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 = -517.183005858 -517.183160328 -517.183160328 Force two-norm initial, final = 0.658194 2.0775e-11 Force max component initial, final = 0.513306 1.2256e-11 Final line search alpha, max atom move = 1 1.2256e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20806 | 0.20806 | 0.20806 | 0.0 | 83.38 Neigh | 0.0020161 | 0.0020161 | 0.0020161 | 0.0 | 0.81 Comm | 0.0090227 | 0.0090227 | 0.0090227 | 0.0 | 3.62 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.17 Other | | 0.02992 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9468 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9468 Ave neighs/atom = 81.6207 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 : 12719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12719 -517.12832 -517.12832 426.14547 1087.7147 -392.4427 583.16443 -517.12832 0 12800 -517.12967 -517.12967 -2.9006126 -3.8536183 -2.8033846 -2.0448349 -517.12967 0 12900 -517.12969 -517.12969 -0.19960523 0.083398359 -0.68833593 0.0061218823 -517.12969 0 13000 -517.12969 -517.12969 0.023189472 0.18149217 -0.090935567 -0.020988186 -517.12969 0 13100 -517.12969 -517.12969 0.18216738 0.21067769 0.30063361 0.035190836 -517.12969 0 13200 -517.12969 -517.12969 0.013286245 0.019949788 0.0097719864 0.010136959 -517.12969 0 13300 -517.12969 -517.12969 0.00038154565 -4.3651759e-05 0.0035349895 -0.0023467008 -517.12969 0 13378 -517.12969 -517.12969 0.00077784725 0.0011728119 0.00022034157 0.00094038824 -517.12969 0 Loop time of 0.614425 on 1 procs for 659 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.128317197 -517.129686751 -517.129686751 Force two-norm initial, final = 1.03848 1.21715e-06 Force max component initial, final = 0.862042 9.29357e-07 Final line search alpha, max atom move = 1 9.29357e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49179 | 0.49179 | 0.49179 | 0.0 | 80.04 Neigh | 0.017555 | 0.017555 | 0.017555 | 0.0 | 2.86 Comm | 0.014506 | 0.014506 | 0.014506 | 0.0 | 2.36 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.11 Other | | 0.08979 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9452 ave 9452 max 9452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9452 Ave neighs/atom = 81.4828 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 : 13378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13378 -517.03024 -517.03024 424.07866 790.16185 -353.07784 835.15199 -517.03024 0 13400 -517.03252 -517.03252 -52.833473 -21.261967 -159.90157 22.663123 -517.03252 0 13500 -517.03284 -517.03284 -0.6654698 -7.5746542 3.4213778 2.156867 -517.03284 0 13600 -517.03284 -517.03284 -0.92715504 -2.6070855 -2.4349647 2.2605851 -517.03284 0 13700 -517.03284 -517.03284 0.81877052 1.1444827 0.049618682 1.2622102 -517.03284 0 13800 -517.03284 -517.03284 -0.0028182687 -0.093602532 0.002459587 0.082688139 -517.03284 0 13900 -517.03284 -517.03284 -0.00015435687 -0.0024175848 0.0037404096 -0.0017858955 -517.03284 0 14000 -517.03284 -517.03284 -2.880316e-05 8.2629102e-05 0.00029448354 -0.00046352212 -517.03284 0 14050 -517.03284 -517.03284 -1.1719835e-05 9.575258e-05 -3.5157215e-05 -9.575487e-05 -517.03284 0 Loop time of 0.42549 on 1 procs for 672 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.030235025 -517.032839143 -517.032839143 Force two-norm initial, final = 0.979831 1.25001e-07 Force max component initial, final = 0.66204 7.59071e-08 Final line search alpha, max atom move = 1 7.59071e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32815 | 0.32815 | 0.32815 | 0.0 | 77.12 Neigh | 0.023143 | 0.023143 | 0.023143 | 0.0 | 5.44 Comm | 0.017873 | 0.017873 | 0.017873 | 0.0 | 4.20 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.17 Other | | 0.05546 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9484 ave 9484 max 9484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9484 Ave neighs/atom = 81.7586 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 : 14050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14050 -516.90419 -516.90419 397.57993 456.23753 -312.5138 1049.0161 -516.90419 0 14100 -516.90821 -516.90821 16.65643 -9.7014909 48.738283 10.932498 -516.90821 0 14200 -516.90838 -516.90838 18.634815 46.436982 6.4883718 2.9790901 -516.90838 0 14300 -516.90839 -516.90839 0.67673925 1.3649831 1.2677519 -0.60251733 -516.90839 0 14400 -516.90839 -516.90839 0.68162038 0.47374591 1.2303828 0.34073241 -516.90839 0 14500 -516.90839 -516.90839 0.0091577936 0.079732012 -0.00268328 -0.049575351 -516.90839 0 14585 -516.90839 -516.90839 -0.0039685555 0.0056252193 -0.013910605 -0.0036202807 -516.90839 0 Loop time of 0.384994 on 1 procs for 535 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.904188761 -516.908385954 -516.908385954 Force two-norm initial, final = 0.982489 1.32003e-05 Force max component initial, final = 0.831799 1.10358e-05 Final line search alpha, max atom move = 1 1.10358e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28642 | 0.28642 | 0.28642 | 0.0 | 74.40 Neigh | 0.034064 | 0.034064 | 0.034064 | 0.0 | 8.85 Comm | 0.013242 | 0.013242 | 0.013242 | 0.0 | 3.44 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.14 Other | | 0.05065 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9484 ave 9484 max 9484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9484 Ave neighs/atom = 81.7586 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 : 14585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14585 -516.77003 -516.77003 409.82607 229.64266 -254.73538 1254.5709 -516.77003 0 14600 -516.77513 -516.77513 -310.18877 -196.82448 -174.54333 -559.19851 -516.77513 0 14700 -516.77634 -516.77634 11.154266 15.298387 17.155373 1.0090392 -516.77634 0 14800 -516.77638 -516.77638 0.47021178 0.4718797 0.45304192 0.48571371 -516.77638 0 14900 -516.77638 -516.77638 -0.29925921 -0.20047415 -0.52093054 -0.17637294 -516.77638 0 15000 -516.77638 -516.77638 -0.064922833 -0.11766906 -0.024955269 -0.052144171 -516.77638 0 15100 -516.77638 -516.77638 -0.0055568742 -0.0037303084 -0.018553312 0.0056129975 -516.77638 0 15134 -516.77638 -516.77638 -0.0095630357 -0.032026775 0.0098643501 -0.0065266821 -516.77638 0 Loop time of 0.335904 on 1 procs for 549 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 = -516.77002701 -516.776381452 -516.776381452 Force two-norm initial, final = 1.08715 2.89228e-05 Force max component initial, final = 0.995091 2.54098e-05 Final line search alpha, max atom move = 1 2.54098e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24937 | 0.24937 | 0.24937 | 0.0 | 74.24 Neigh | 0.033067 | 0.033067 | 0.033067 | 0.0 | 9.84 Comm | 0.014159 | 0.014159 | 0.014159 | 0.0 | 4.22 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.03 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.16 Other | | 0.03868 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9446 ave 9446 max 9446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9446 Ave neighs/atom = 81.431 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15134 -516.64694 -516.64694 297.88272 -230.41004 -179.6204 1303.6786 -516.64694 0 15200 -516.65421 -516.65421 -0.76788157 -21.989184 73.900111 -54.214572 -516.65421 0 15300 -516.65434 -516.65434 -3.0533657 -2.4743523 -1.104533 -5.5812117 -516.65434 0 15400 -516.65434 -516.65434 0.80249567 1.2679111 0.60872181 0.53085412 -516.65434 0 15500 -516.65434 -516.65434 -0.18668854 -0.086262196 -0.19708214 -0.2767213 -516.65434 0 15600 -516.65434 -516.65434 0.00038033522 0.0040996243 0.0028573099 -0.0058159286 -516.65434 0 15700 -516.65434 -516.65434 0.00010659023 0.00012484164 9.0473084e-05 0.00010445596 -516.65434 0 15754 -516.65434 -516.65434 3.8030753e-06 4.9249212e-05 -6.12536e-05 2.3413614e-05 -516.65434 0 Loop time of 0.56545 on 1 procs for 620 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.646939965 -516.654342855 -516.654342855 Force two-norm initial, final = 1.12017 6.64159e-08 Force max component initial, final = 1.03443 4.86232e-08 Final line search alpha, max atom move = 1 4.86232e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4472 | 0.4472 | 0.4472 | 0.0 | 79.09 Neigh | 0.041818 | 0.041818 | 0.041818 | 0.0 | 7.40 Comm | 0.017139 | 0.017139 | 0.017139 | 0.0 | 3.03 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.12 Other | | 0.05852 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9430 ave 9430 max 9430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9430 Ave neighs/atom = 81.2931 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 : 15754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15754 -516.5463 -516.5463 177.20714 -677.54867 -92.893241 1302.0633 -516.5463 0 15800 -516.55419 -516.55419 10.653944 104.33722 -15.859312 -56.516073 -516.55419 0 15900 -516.55472 -516.55472 -12.242133 -0.018240327 -21.315389 -15.392769 -516.55472 0 16000 -516.55473 -516.55473 1.1424477 1.2169733 1.0945584 1.1158114 -516.55473 0 16100 -516.55473 -516.55473 0.033087885 0.16851015 -0.056678007 -0.012568489 -516.55473 0 16200 -516.55473 -516.55473 -0.0014775109 -0.014879711 -0.052958738 0.063405917 -516.55473 0 16300 -516.55473 -516.55473 0.0043389678 0.0036682536 0.0041299551 0.0052186948 -516.55473 0 16400 -516.55473 -516.55473 0.0021555034 0.0027396452 0.001830085 0.0018967799 -516.55473 0 16449 -516.55473 -516.55473 7.9173089e-05 0.00038767461 -0.0014040975 0.0012539422 -516.55473 0 Loop time of 0.451036 on 1 procs for 695 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.54630173 -516.554730434 -516.554730434 Force two-norm initial, final = 1.22486 1.67515e-06 Force max component initial, final = 1.03352 1.11488e-06 Final line search alpha, max atom move = 1 1.11488e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35321 | 0.35321 | 0.35321 | 0.0 | 78.31 Neigh | 0.027649 | 0.027649 | 0.027649 | 0.0 | 6.13 Comm | 0.01729 | 0.01729 | 0.01729 | 0.0 | 3.83 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.16 Other | | 0.05202 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9430 ave 9430 max 9430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9430 Ave neighs/atom = 81.2931 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 : 16449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16449 -516.4824 -516.4824 151.41766 -964.66428 11.308033 1407.6092 -516.4824 0 16500 -516.49404 -516.49404 -44.869446 2.166016 -6.0903347 -130.68402 -516.49404 0 16600 -516.49504 -516.49504 7.2929063 1.4865129 9.1552381 11.236968 -516.49504 0 16700 -516.49505 -516.49505 -0.5714719 -1.0546781 -0.80963344 0.14989586 -516.49505 0 16800 -516.49505 -516.49505 0.23643832 0.23834813 0.3119636 0.15900322 -516.49505 0 16900 -516.49505 -516.49505 -0.00083276019 0.0017314166 0.0016893922 -0.0059190893 -516.49505 0 17000 -516.49505 -516.49505 -0.00045587422 -0.00098134436 -0.0006291585 0.00024288021 -516.49505 0 17100 -516.49505 -516.49505 -2.8303279e-05 -0.00019672266 -4.7857868e-05 0.00015967069 -516.49505 0 17163 -516.49505 -516.49505 2.0282524e-05 1.9777035e-05 2.1467391e-05 1.9603147e-05 -516.49505 0 Loop time of 0.489442 on 1 procs for 714 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 = -516.482400282 -516.495048342 -516.495048342 Force two-norm initial, final = 1.41041 3.54188e-08 Force max component initial, final = 1.11772 1.70557e-08 Final line search alpha, max atom move = 1 1.70557e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38011 | 0.38011 | 0.38011 | 0.0 | 77.66 Neigh | 0.032538 | 0.032538 | 0.032538 | 0.0 | 6.65 Comm | 0.019059 | 0.019059 | 0.019059 | 0.0 | 3.89 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.17 Other | | 0.05679 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9398 Ave neighs/atom = 81.0172 Neighbor list builds = 95 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 : 17163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17163 -516.47476 -516.47476 51.380595 -1082.551 0.50822234 1236.1845 -516.47476 0 17200 -516.4819 -516.4819 -26.565125 -6.3293702 -24.36689 -48.999114 -516.4819 0 17300 -516.48263 -516.48263 -5.4534323 -2.7636202 -7.1848623 -6.4118143 -516.48263 0 17400 -516.48264 -516.48264 1.2636001 0.80049817 1.0350729 1.9552292 -516.48264 0 17500 -516.48264 -516.48264 -0.40663452 -0.47996787 -0.44734592 -0.29258978 -516.48264 0 17600 -516.48264 -516.48264 -0.0020264062 -0.0017530454 -0.0020838576 -0.0022423156 -516.48264 0 17693 -516.48264 -516.48264 -1.0224678e-05 -1.7404199e-05 -8.6932186e-06 -4.5766156e-06 -516.48264 0 Loop time of 0.384042 on 1 procs for 530 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 = -516.474760349 -516.482636485 -516.482636485 Force two-norm initial, final = 1.344 3.92043e-08 Force max component initial, final = 0.98226 1.38393e-08 Final line search alpha, max atom move = 1 1.38393e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27111 | 0.27111 | 0.27111 | 0.0 | 70.59 Neigh | 0.050037 | 0.050037 | 0.050037 | 0.0 | 13.03 Comm | 0.022697 | 0.022697 | 0.022697 | 0.0 | 5.91 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.14 Other | | 0.03956 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 111 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 : 17693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17693 -516.49731 -516.49731 -8.9527529 -743.16912 -113.0111 829.32196 -516.49731 0 17700 -516.4992 -516.4992 16.125194 34.548055 -99.005172 112.8327 -516.4992 0 17800 -516.50023 -516.50023 0.74904925 13.704585 -25.063069 13.605632 -516.50023 0 17900 -516.50024 -516.50024 -1.9979833 -2.5967325 -1.7588365 -1.638381 -516.50024 0 18000 -516.50024 -516.50024 -0.49192767 1.5969391 -2.5532973 -0.51942481 -516.50024 0 18100 -516.50024 -516.50024 0.0038113349 -0.0007415858 -0.014659374 0.026834965 -516.50024 0 18137 -516.50024 -516.50024 0.07531301 0.067057772 0.07592031 0.082960947 -516.50024 0 Loop time of 0.276969 on 1 procs for 444 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 = -516.497310442 -516.500236218 -516.500236218 Force two-norm initial, final = 0.914978 0.000104302 Force max component initial, final = 0.659233 6.59325e-05 Final line search alpha, max atom move = 1 6.59325e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20959 | 0.20959 | 0.20959 | 0.0 | 75.67 Neigh | 0.024298 | 0.024298 | 0.024298 | 0.0 | 8.77 Comm | 0.011164 | 0.011164 | 0.011164 | 0.0 | 4.03 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.15 Other | | 0.03142 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 18137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18137 -516.53525 -516.53525 -147.5543 -674.08636 -195.82237 427.24584 -516.53525 0 18200 -516.53595 -516.53595 11.33898 25.39653 6.3426654 2.2777434 -516.53595 0 18300 -516.53597 -516.53597 0.062995923 -0.22376705 -2.2145119 2.6272667 -516.53597 0 18400 -516.53597 -516.53597 0.14847664 -0.50450444 0.69483335 0.255101 -516.53597 0 18500 -516.53597 -516.53597 -0.1907039 -0.1254273 -0.11412322 -0.33256118 -516.53597 0 18600 -516.53597 -516.53597 -0.18626614 -0.63075744 0.30377937 -0.23182034 -516.53597 0 18700 -516.53597 -516.53597 -0.013348055 -0.012015057 0.027094746 -0.055123855 -516.53597 0 18723 -516.53597 -516.53597 0.0092126579 -0.016495781 0.062137366 -0.018003612 -516.53597 0 Loop time of 0.288402 on 1 procs for 586 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 = -516.535247288 -516.535966454 -516.535966454 Force two-norm initial, final = 0.662985 5.41329e-05 Force max component initial, final = 0.53592 4.93999e-05 Final line search alpha, max atom move = 1 4.93999e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23435 | 0.23435 | 0.23435 | 0.0 | 81.26 Neigh | 0.0094652 | 0.0094652 | 0.0094652 | 0.0 | 3.28 Comm | 0.010935 | 0.010935 | 0.010935 | 0.0 | 3.79 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.17 Other | | 0.03306 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 18723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18723 -516.57799 -516.57799 -291.2967 -679.43264 -261.47345 67.01599 -516.57799 0 18800 -516.57807 -516.57807 -0.32678978 -0.78565843 -0.39125307 0.19654217 -516.57807 0 18900 -516.57807 -516.57807 -0.16053226 -0.2884791 0.078331328 -0.27144901 -516.57807 0 19000 -516.57807 -516.57807 0.086843028 0.079389938 0.063521169 0.11761798 -516.57807 0 19100 -516.57807 -516.57807 1.7832396e-05 -0.00067115089 0.00062192667 0.00010272141 -516.57807 0 19200 -516.57807 -516.57807 0.0002075411 0.00021355332 0.0001952344 0.00021383558 -516.57807 0 19275 -516.57807 -516.57807 -4.4195801e-08 -6.8920066e-08 -4.0556012e-08 -2.3111326e-08 -516.57807 0 Loop time of 0.296935 on 1 procs for 552 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 = -516.577993498 -516.578074383 -516.578074383 Force two-norm initial, final = 0.581711 2.9347e-10 Force max component initial, final = 0.540155 6.24636e-11 Final line search alpha, max atom move = 1 6.24636e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24562 | 0.24562 | 0.24562 | 0.0 | 82.72 Neigh | 0.0020192 | 0.0020192 | 0.0020192 | 0.0 | 0.68 Comm | 0.011211 | 0.011211 | 0.011211 | 0.0 | 3.78 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.18 Other | | 0.03746 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 19275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19275 -516.61599 -516.61599 -423.9436 -722.94943 -308.41974 -240.46164 -516.61599 0 19300 -516.61617 -516.61617 -29.48854 -57.648076 -16.541158 -14.276386 -516.61617 0 19400 -516.61618 -516.61618 -0.12573811 -0.29252255 -0.10468815 0.019996369 -516.61618 0 19500 -516.61618 -516.61618 -0.1828148 -0.14296883 -0.089383049 -0.31609253 -516.61618 0 19600 -516.61618 -516.61618 -0.24911978 -0.47653007 -0.42933754 0.15850829 -516.61618 0 19618 -516.61618 -516.61618 -0.079962282 -0.01598157 -0.18928629 -0.034618986 -516.61618 0 Loop time of 0.181959 on 1 procs for 343 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 = -516.615991572 -516.616181712 -516.616181712 Force two-norm initial, final = 0.655454 0.000196043 Force max component initial, final = 0.574666 0.000150431 Final line search alpha, max atom move = 1 0.000150431 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14337 | 0.14337 | 0.14337 | 0.0 | 78.79 Neigh | 0.0089817 | 0.0089817 | 0.0089817 | 0.0 | 4.94 Comm | 0.0072014 | 0.0072014 | 0.0072014 | 0.0 | 3.96 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.05 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.15 Other | | 0.02204 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 19618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19618 -516.64408 -516.64408 -341.21784 -581.13816 -247.24599 -195.26937 -516.64408 0 19700 -516.6442 -516.6442 5.6370536 4.3879674 19.556529 -7.0333358 -516.6442 0 19800 -516.6442 -516.6442 -0.12104518 -0.12164585 -0.17058024 -0.070909455 -516.6442 0 19900 -516.6442 -516.6442 -0.0049172067 -0.010226112 -0.014721103 0.010195595 -516.6442 0 20000 -516.6442 -516.6442 0.00029032566 9.1583391e-05 -0.0022247999 0.0030041935 -516.6442 0 20100 -516.6442 -516.6442 -4.2415276e-09 2.8337246e-07 -6.2816131e-07 3.3206427e-07 -516.6442 0 20200 -516.6442 -516.6442 1.7216726e-07 7.9218802e-08 1.6350324e-07 2.7377974e-07 -516.6442 0 20212 -516.6442 -516.6442 3.030895e-07 1.7156974e-07 5.4249721e-07 1.9520156e-07 -516.6442 0 Loop time of 0.283843 on 1 procs for 594 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.644079059 -516.644202301 -516.644202301 Force two-norm initial, final = 0.527052 4.78727e-10 Force max component initial, final = 0.461836 4.31056e-10 Final line search alpha, max atom move = 1 4.31056e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22971 | 0.22971 | 0.22971 | 0.0 | 80.93 Neigh | 0.0080957 | 0.0080957 | 0.0080957 | 0.0 | 2.85 Comm | 0.011138 | 0.011138 | 0.011138 | 0.0 | 3.92 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.17 Other | | 0.03432 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 20212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20212 -516.66258 -516.66258 -195.89065 -366.00568 -154.15931 -67.506949 -516.66258 0 20300 -516.6626 -516.6626 -0.25022824 -0.43112493 -0.012058955 -0.30750084 -516.6626 0 20400 -516.6626 -516.6626 0.011175266 0.19153612 -0.083823745 -0.074186576 -516.6626 0 20500 -516.6626 -516.6626 -0.0041221459 -0.0045284956 -0.0035448421 -0.0042930999 -516.6626 0 20544 -516.6626 -516.6626 -0.0004399806 0.00092825547 -0.0029259753 0.00067777803 -516.6626 0 Loop time of 0.160316 on 1 procs for 332 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.662576803 -516.662601232 -516.662601232 Force two-norm initial, final = 0.320334 2.66414e-06 Force max component initial, final = 0.290815 2.32466e-06 Final line search alpha, max atom move = 1 2.32466e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13147 | 0.13147 | 0.13147 | 0.0 | 82.01 Neigh | 0.0033307 | 0.0033307 | 0.0033307 | 0.0 | 2.08 Comm | 0.0060551 | 0.0060551 | 0.0060551 | 0.0 | 3.78 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.03 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.17 Other | | 0.01914 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 20544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20544 -516.6725 -516.6725 -93.599143 -185.71108 -78.402243 -16.68411 -516.6725 0 20600 -516.67251 -516.67251 0.5914858 0.2966393 1.2196436 0.25817446 -516.67251 0 20700 -516.67251 -516.67251 -0.0068279846 -0.0075872014 -0.011863815 -0.0010329371 -516.67251 0 20800 -516.67251 -516.67251 1.1880815e-05 1.6307652e-05 1.2771987e-05 6.5628069e-06 -516.67251 0 20900 -516.67251 -516.67251 -6.0007671e-08 1.2255377e-07 -1.1692393e-06 8.6666257e-07 -516.67251 0 20972 -516.67251 -516.67251 9.5808376e-09 1.1985346e-08 8.4138365e-09 8.3433301e-09 -516.67251 0 Loop time of 0.211806 on 1 procs for 428 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 = -516.672504475 -516.672509014 -516.672509014 Force two-norm initial, final = 0.160714 1.70077e-11 Force max component initial, final = 0.147544 9.5222e-12 Final line search alpha, max atom move = 1 9.5222e-12 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17557 | 0.17557 | 0.17557 | 0.0 | 82.89 Neigh | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.58 Comm | 0.0080178 | 0.0080178 | 0.0080178 | 0.0 | 3.79 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.17 Other | | 0.02658 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 20972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20972 -516.6739 -516.6739 -13.021412 -25.975946 -10.971504 -2.1167854 -516.6739 0 21000 -516.6739 -516.6739 -0.026444446 -0.045682801 -0.0078724721 -0.025778064 -516.6739 0 21100 -516.6739 -516.6739 -0.0013450711 0.0020621355 -0.0023643978 -0.0037329512 -516.6739 0 21190 -516.6739 -516.6739 -0.00036920479 -0.00017642883 -0.00066203067 -0.00026915489 -516.6739 0 Loop time of 0.0976388 on 1 procs for 218 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 = -516.673901445 -516.673901533 -516.673901533 Force two-norm initial, final = 0.0224659 5.86853e-07 Force max component initial, final = 0.0206364 5.25942e-07 Final line search alpha, max atom move = 1 5.25942e-07 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082062 | 0.082062 | 0.082062 | 0.0 | 84.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036025 | 0.0036025 | 0.0036025 | 0.0 | 3.69 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.03 Modify | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.17 Other | | 0.01178 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21190 -516.66675 -516.66675 67.191858 133.68718 56.465746 11.422652 -516.66675 0 21200 -516.66675 -516.66675 1.8192229 1.0408317 1.4082635 3.0085736 -516.66675 0 21300 -516.66675 -516.66675 0.074683017 0.186593 0.54500076 -0.50754472 -516.66675 0 21400 -516.66675 -516.66675 -0.00094337286 0.062535635 0.011196741 -0.076562495 -516.66675 0 21500 -516.66675 -516.66675 -0.0035604131 0.010770497 0.00090396403 -0.0223557 -516.66675 0 21521 -516.66675 -516.66675 0.0059155714 0.0074687297 0.023558823 -0.013280839 -516.66675 0 Loop time of 0.167576 on 1 procs for 331 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 = -516.666747254 -516.666749585 -516.666749585 Force two-norm initial, final = 0.115655 2.62601e-05 Force max component initial, final = 0.106206 1.87166e-05 Final line search alpha, max atom move = 1 1.87166e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13913 | 0.13913 | 0.13913 | 0.0 | 83.03 Neigh | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.46 Comm | 0.0062587 | 0.0062587 | 0.0062587 | 0.0 | 3.73 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.05 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.17 Other | | 0.02104 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 21521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21521 -516.65115 -516.65115 155.81091 300.71192 126.82954 39.891259 -516.65115 0 21600 -516.65117 -516.65117 -0.05093137 0.13571799 0.53780506 -0.82631717 -516.65117 0 21700 -516.65117 -516.65117 0.067043069 0.048892667 0.11224469 0.039991852 -516.65117 0 21800 -516.65117 -516.65117 -0.00026457657 0.00022716064 -0.00037564036 -0.00064525 -516.65117 0 21862 -516.65117 -516.65117 -0.00011162611 -0.00034128857 -6.2596806e-05 6.9007042e-05 -516.65117 0 Loop time of 0.171647 on 1 procs for 341 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.651152402 -516.651165844 -516.651165844 Force two-norm initial, final = 0.261294 2.81895e-07 Force max component initial, final = 0.238905 2.7114e-07 Final line search alpha, max atom move = 1 2.7114e-07 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14243 | 0.14243 | 0.14243 | 0.0 | 82.98 Neigh | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.57 Comm | 0.0064967 | 0.0064967 | 0.0064967 | 0.0 | 3.78 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.17 Other | | 0.02139 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 21862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21862 -516.62635 -516.62635 294.27224 513.75675 217.7992 151.26077 -516.62635 0 21900 -516.62642 -516.62642 14.0859 12.289778 14.354127 15.613796 -516.62642 0 22000 -516.62643 -516.62643 2.3142112 1.6432855 3.4173018 1.8820463 -516.62643 0 22100 -516.62643 -516.62643 0.6188905 0.60203351 0.45381028 0.8008277 -516.62643 0 22200 -516.62643 -516.62643 0.0058516448 -0.083505966 0.19287007 -0.091809174 -516.62643 0 22300 -516.62643 -516.62643 0.0030987696 0.0033144988 0.003472633 0.0025091771 -516.62643 0 22400 -516.62643 -516.62643 1.988115e-06 9.3564303e-06 -1.1445861e-06 -2.2474993e-06 -516.62643 0 22500 -516.62643 -516.62643 4.4857505e-08 -8.5285286e-08 -4.0950568e-08 2.6080837e-07 -516.62643 0 22546 -516.62643 -516.62643 4.3213461e-09 -5.0903048e-09 4.0383743e-09 1.4015969e-08 -516.62643 0 Loop time of 0.370815 on 1 procs for 684 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.626345966 -516.62642565 -516.62642565 Force two-norm initial, final = 0.460482 3.05787e-11 Force max component initial, final = 0.408195 1.11379e-11 Final line search alpha, max atom move = 1 1.11379e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30251 | 0.30251 | 0.30251 | 0.0 | 81.58 Neigh | 0.0061638 | 0.0061638 | 0.0061638 | 0.0 | 1.66 Comm | 0.013705 | 0.013705 | 0.013705 | 0.0 | 3.70 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.17 Other | | 0.0477 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 22546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22546 -516.59116 -516.59116 416.5592 696.66011 299.39117 253.62633 -516.59116 0 22600 -516.59136 -516.59136 -2.9757513 4.7438092 -9.2762371 -4.3948259 -516.59136 0 22700 -516.59137 -516.59137 -0.83958753 -0.90020707 -1.5943929 -0.02416262 -516.59137 0 22800 -516.59137 -516.59137 -0.11266084 -0.33401733 0.15978243 -0.16374762 -516.59137 0 22900 -516.59137 -516.59137 -2.4371721e-06 4.7619674e-05 -2.2077211e-05 -3.2853979e-05 -516.59137 0 22946 -516.59137 -516.59137 4.5510625e-07 4.6828993e-06 -4.020057e-06 7.024765e-07 -516.59137 0 Loop time of 0.206455 on 1 procs for 400 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 = -516.591158136 -516.591367211 -516.591367211 Force two-norm initial, final = 0.637836 4.88413e-08 Force max component initial, final = 0.553604 9.69384e-09 Final line search alpha, max atom move = 1 9.69384e-09 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16202 | 0.16202 | 0.16202 | 0.0 | 78.48 Neigh | 0.011132 | 0.011132 | 0.011132 | 0.0 | 5.39 Comm | 0.0083253 | 0.0083253 | 0.0083253 | 0.0 | 4.03 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.17 Other | | 0.02457 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 22946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22946 -516.5494 -516.5494 336.53709 690.07952 279.4555 40.076239 -516.5494 0 23000 -516.54946 -516.54946 -0.34257579 -0.43657369 -0.39785224 -0.19330144 -516.54946 0 23100 -516.54946 -516.54946 -0.2609029 -0.30709206 -0.25510265 -0.22051399 -516.54946 0 23200 -516.54946 -516.54946 -0.0027826198 -0.16842642 0.1293777 0.030700863 -516.54946 0 23300 -516.54946 -516.54946 -0.0059030236 -0.0088057606 -0.0056137769 -0.0032895333 -516.54946 0 23400 -516.54946 -516.54946 -0.00014075252 -0.00044963618 0.00022008694 -0.00019270831 -516.54946 0 23500 -516.54946 -516.54946 7.3907951e-07 1.8554953e-06 6.5210772e-07 -2.9036451e-07 -516.54946 0 23520 -516.54946 -516.54946 1.5420067e-06 6.0186956e-07 2.3104249e-06 1.7137255e-06 -516.54946 0 Loop time of 0.384232 on 1 procs for 574 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.549396263 -516.549457865 -516.549457865 Force two-norm initial, final = 0.592637 2.5162e-09 Force max component initial, final = 0.5485 1.83671e-09 Final line search alpha, max atom move = 1 1.83671e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31664 | 0.31664 | 0.31664 | 0.0 | 82.41 Neigh | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.26 Comm | 0.023235 | 0.023235 | 0.023235 | 0.0 | 6.05 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.14 Other | | 0.04274 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 23520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23520 -516.51011 -516.51011 220.60326 688.43688 229.56649 -256.19359 -516.51011 0 23600 -516.51045 -516.51045 4.1630915 11.340486 -1.9061895 3.0549776 -516.51045 0 23700 -516.51045 -516.51045 -0.094932963 -0.22248501 -0.21259745 0.15028356 -516.51045 0 23800 -516.51045 -516.51045 0.034452971 0.018521255 0.054954716 0.029882941 -516.51045 0 23900 -516.51045 -516.51045 -0.0011703507 -0.0047349296 -0.00052195422 0.0017458319 -516.51045 0 24000 -516.51045 -516.51045 -9.3279659e-05 -0.00065478581 0.00015771275 0.00021723408 -516.51045 0 24100 -516.51045 -516.51045 -4.1860435e-06 2.2592594e-07 8.6342805e-06 -2.1418337e-05 -516.51045 0 24111 -516.51045 -516.51045 1.614043e-06 1.8997499e-06 1.789801e-06 1.1525779e-06 -516.51045 0 Loop time of 0.50223 on 1 procs for 591 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.510108185 -516.510451268 -516.510451268 Force two-norm initial, final = 0.61585 1.00164e-08 Force max component initial, final = 0.547293 1.94928e-09 Final line search alpha, max atom move = 1 1.94928e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38353 | 0.38353 | 0.38353 | 0.0 | 76.37 Neigh | 0.011287 | 0.011287 | 0.011287 | 0.0 | 2.25 Comm | 0.030399 | 0.030399 | 0.030399 | 0.0 | 6.05 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.12 Other | | 0.0763 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9382 Ave neighs/atom = 80.8793 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 : 24111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24111 -516.48394 -516.48394 120.33099 746.1484 173.76443 -558.91988 -516.48394 0 24200 -516.48553 -516.48553 4.9967001 0.46140554 19.098636 -4.5699408 -516.48553 0 24300 -516.48555 -516.48555 -0.40484088 -0.90467167 -1.5580623 1.2482114 -516.48555 0 24400 -516.48555 -516.48555 0.14600907 0.38655847 -0.0041432812 0.055612012 -516.48555 0 24500 -516.48555 -516.48555 -0.0088756599 -0.0209425 0.089895026 -0.095579506 -516.48555 0 24600 -516.48555 -516.48555 -0.00026485133 -5.7221858e-05 -0.0036916088 0.0029542767 -516.48555 0 24700 -516.48555 -516.48555 -9.4697902e-06 -3.3114893e-05 4.8721378e-05 -4.4015855e-05 -516.48555 0 24800 -516.48555 -516.48555 -2.566522e-08 -3.9001855e-08 2.0551561e-07 -2.4350942e-07 -516.48555 0 24892 -516.48555 -516.48555 -1.3902382e-08 -2.8334225e-08 -3.637953e-09 -9.734966e-09 -516.48555 0 Loop time of 0.466358 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 = -516.483940171 -516.485551289 -516.485551289 Force two-norm initial, final = 0.76777 2.66746e-11 Force max component initial, final = 0.593216 2.25197e-11 Final line search alpha, max atom move = 1 2.25197e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3688 | 0.3688 | 0.3688 | 0.0 | 79.08 Neigh | 0.023222 | 0.023222 | 0.023222 | 0.0 | 4.98 Comm | 0.018274 | 0.018274 | 0.018274 | 0.0 | 3.92 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.16 Other | | 0.05519 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9414 ave 9414 max 9414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9414 Ave neighs/atom = 81.1552 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24892 -516.4826 -516.4826 95.712146 1015.4146 104.32158 -832.59978 -516.4826 0 24900 -516.48508 -516.48508 -281.23748 -327.93588 -205.00293 -310.77364 -516.48508 0 25000 -516.48698 -516.48698 -7.5953572 -6.5999827 4.5868286 -20.772918 -516.48698 0 25100 -516.48699 -516.48699 -1.2031961 1.129696 -2.5926402 -2.146644 -516.48699 0 25200 -516.48699 -516.48699 -0.29276831 -3.463147 0.75024276 1.8345993 -516.48699 0 25300 -516.48699 -516.48699 -0.52609727 -0.8277861 -0.18539601 -0.5651097 -516.48699 0 25400 -516.48699 -516.48699 -0.020815085 0.037728777 -0.10013915 -3.4885862e-05 -516.48699 0 25500 -516.48699 -516.48699 -0.024159853 -0.054917386 0.0172018 -0.034763973 -516.48699 0 25600 -516.48699 -516.48699 -0.0065978889 -0.0062858088 -0.0066537401 -0.0068541179 -516.48699 0 25700 -516.48699 -516.48699 -1.9598571e-05 -4.7000404e-05 7.3947918e-06 -1.9190102e-05 -516.48699 0 25800 -516.48699 -516.48699 -9.261826e-08 -5.5373724e-08 -1.2459985e-07 -9.7881202e-08 -516.48699 0 25853 -516.48699 -516.48699 -9.1603567e-09 -6.2536245e-09 -1.4527818e-08 -6.699627e-09 -516.48699 0 Loop time of 0.544187 on 1 procs for 961 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 = -516.482604661 -516.486994793 -516.486994793 Force two-norm initial, final = 1.06868 1.65855e-11 Force max component initial, final = 0.807219 1.15466e-11 Final line search alpha, max atom move = 1 1.15466e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42678 | 0.42678 | 0.42678 | 0.0 | 78.43 Neigh | 0.026151 | 0.026151 | 0.026151 | 0.0 | 4.81 Comm | 0.022384 | 0.022384 | 0.022384 | 0.0 | 4.11 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.17 Other | | 0.06778 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9430 ave 9430 max 9430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9430 Ave neighs/atom = 81.2931 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 : 25853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25853 -516.51686 -516.51686 -129.17785 977.5809 -22.08658 -1343.0279 -516.51686 0 25900 -516.52927 -516.52927 -73.532525 24.690096 -49.022824 -196.26485 -516.52927 0 26000 -516.53038 -516.53038 -1.771268 -3.2551582 -0.20761313 -1.8510328 -516.53038 0 26100 -516.5304 -516.5304 -1.3807874 4.0160446 -3.5376572 -4.6207496 -516.5304 0 26200 -516.5304 -516.5304 -0.3594097 -0.16404629 -0.49388221 -0.42030061 -516.5304 0 26300 -516.5304 -516.5304 0.030597454 -0.062178704 -0.11283277 0.26680384 -516.5304 0 26400 -516.5304 -516.5304 0.049417096 0.054726097 0.063439542 0.030085649 -516.5304 0 26500 -516.5304 -516.5304 0.0018423656 0.0044073495 -0.0021022435 0.0032219907 -516.5304 0 26539 -516.5304 -516.5304 0.00039217268 0.00045803961 0.00039911785 0.0003193606 -516.5304 0 Loop time of 0.456929 on 1 procs for 686 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 = -516.51685749 -516.530398774 -516.530398774 Force two-norm initial, final = 1.36416 5.5392e-07 Force max component initial, final = 1.06735 3.6365e-07 Final line search alpha, max atom move = 1 3.6365e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35153 | 0.35153 | 0.35153 | 0.0 | 76.93 Neigh | 0.028153 | 0.028153 | 0.028153 | 0.0 | 6.16 Comm | 0.016667 | 0.016667 | 0.016667 | 0.0 | 3.65 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.15 Other | | 0.05977 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 26539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26539 -516.61116 -516.61116 -276.58979 674.24069 9.6798477 -1513.6899 -516.61116 0 26600 -516.62303 -516.62303 -14.25971 -21.512137 -14.367077 -6.8999146 -516.62303 0 26700 -516.62349 -516.62349 -11.878744 -38.601537 10.013121 -7.0478146 -516.62349 0 26800 -516.62353 -516.62353 1.7385178 -1.8818506 3.9407933 3.1566106 -516.62353 0 26900 -516.62353 -516.62353 0.068696353 0.096390094 0.096672513 0.01302645 -516.62353 0 27000 -516.62353 -516.62353 0.052938778 0.030829235 0.057253789 0.070733311 -516.62353 0 27100 -516.62353 -516.62353 -0.015126526 -0.010627541 -0.0071539192 -0.02759812 -516.62353 0 27107 -516.62353 -516.62353 0.016507682 0.044182755 0.051465776 -0.046125484 -516.62353 0 Loop time of 0.33815 on 1 procs for 568 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 = -516.611160887 -516.623528548 -516.623528548 Force two-norm initial, final = 1.37367 6.72115e-05 Force max component initial, final = 1.20208 4.08497e-05 Final line search alpha, max atom move = 1 4.08497e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24811 | 0.24811 | 0.24811 | 0.0 | 73.37 Neigh | 0.033588 | 0.033588 | 0.033588 | 0.0 | 9.93 Comm | 0.01528 | 0.01528 | 0.01528 | 0.0 | 4.52 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.16 Other | | 0.04054 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 107 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 : 27107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27107 -516.73775 -516.73775 -323.83884 324.61739 118.05541 -1414.1893 -516.73775 0 27200 -516.74662 -516.74662 17.947785 26.866801 30.348803 -3.3722475 -516.74662 0 27300 -516.7468 -516.7468 2.3415984 3.7039004 -0.36702834 3.6879231 -516.7468 0 27400 -516.7468 -516.7468 1.2502886 -0.10935875 1.2482415 2.6119832 -516.7468 0 27500 -516.7468 -516.7468 0.77316975 0.13916895 0.93330086 1.2470395 -516.7468 0 27585 -516.7468 -516.7468 0.089410201 0.080158172 0.099217328 0.088855103 -516.7468 0 Loop time of 0.418212 on 1 procs for 478 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 = -516.737752946 -516.746800439 -516.746800439 Force two-norm initial, final = 1.21464 0.000135374 Force max component initial, final = 1.12242 7.87105e-05 Final line search alpha, max atom move = 1 7.87105e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30395 | 0.30395 | 0.30395 | 0.0 | 72.68 Neigh | 0.031634 | 0.031634 | 0.031634 | 0.0 | 7.56 Comm | 0.015896 | 0.015896 | 0.015896 | 0.0 | 3.80 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.11 Other | | 0.0662 | | | 15.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27585 -516.87744 -516.87744 -432.07814 -162.25538 205.78967 -1339.7687 -516.87744 0 27600 -516.88357 -516.88357 472.07657 332.45022 723.76968 360.00982 -516.88357 0 27700 -516.88469 -516.88469 5.8912297 31.874311 4.1459708 -18.346593 -516.88469 0 27800 -516.8847 -516.8847 -0.96956242 -1.1372 -1.4905743 -0.280913 -516.8847 0 27900 -516.8847 -516.8847 -0.61193297 -0.57184149 -0.94732365 -0.31663378 -516.8847 0 27980 -516.8847 -516.8847 0.17949408 0.012285592 0.44131891 0.084877729 -516.8847 0 Loop time of 0.231074 on 1 procs for 395 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 = -516.877436621 -516.884697884 -516.884697884 Force two-norm initial, final = 1.14123 0.000392622 Force max component initial, final = 1.06291 0.000349937 Final line search alpha, max atom move = 1 0.000349937 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16567 | 0.16567 | 0.16567 | 0.0 | 71.70 Neigh | 0.028177 | 0.028177 | 0.028177 | 0.0 | 12.19 Comm | 0.010314 | 0.010314 | 0.010314 | 0.0 | 4.46 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.17 Other | | 0.02646 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 27980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27980 -517.01549 -517.01549 -427.96932 -425.48699 278.1676 -1136.5886 -517.01549 0 28000 -517.0196 -517.0196 -3.9770229 -25.667326 -60.421483 74.15774 -517.0196 0 28100 -517.02026 -517.02026 -3.8173329 -3.2645005 -3.3356912 -4.8518071 -517.02026 0 28200 -517.02027 -517.02027 -0.57382269 -0.18973421 -3.436442 1.9047082 -517.02027 0 28300 -517.02027 -517.02027 -1.226968 -2.8164485 -0.5493148 -0.31514066 -517.02027 0 28375 -517.02027 -517.02027 0.35883084 0.21129881 0.58500063 0.28019309 -517.02027 0 Loop time of 0.297395 on 1 procs for 395 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.015486462 -517.020268353 -517.020268353 Force two-norm initial, final = 1.03459 0.000567163 Force max component initial, final = 0.901372 0.000463709 Final line search alpha, max atom move = 1 0.000463709 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22311 | 0.22311 | 0.22311 | 0.0 | 75.02 Neigh | 0.017243 | 0.017243 | 0.017243 | 0.0 | 5.80 Comm | 0.020042 | 0.020042 | 0.020042 | 0.0 | 6.74 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.13 Other | | 0.03654 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 28375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28375 -517.12959 -517.12959 -426.15459 -700.58022 330.30661 -908.19015 -517.12959 0 28400 -517.13217 -517.13217 -253.03821 -326.40106 -217.43966 -215.27391 -517.13217 0 28500 -517.13246 -517.13246 -6.6943459 -3.0352748 -6.3008276 -10.746935 -517.13246 0 28600 -517.13246 -517.13246 -1.9254112 -1.7091852 0.41699207 -4.4840404 -517.13246 0 28700 -517.13246 -517.13246 -0.14894646 0.13130534 -0.02147175 -0.55667297 -517.13246 0 28800 -517.13246 -517.13246 -0.0049937497 0.099035165 -0.070051764 -0.04396465 -517.13246 0 28900 -517.13246 -517.13246 1.2967817e-05 4.0654272e-05 0.00015021525 -0.00015196607 -517.13246 0 29000 -517.13246 -517.13246 2.2235067e-05 1.1300726e-05 3.3751453e-05 2.1653023e-05 -517.13246 0 29100 -517.13246 -517.13246 1.5205931e-08 3.0295012e-08 8.4014509e-09 6.9213287e-09 -517.13246 0 29192 -517.13246 -517.13246 -2.3590034e-09 -5.0185619e-09 -2.3648665e-09 3.0641831e-10 -517.13246 0 Loop time of 0.421768 on 1 procs for 817 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 = -517.129589025 -517.132464694 -517.132464694 Force two-norm initial, final = 0.978059 5.47155e-12 Force max component initial, final = 0.72003 3.97871e-12 Final line search alpha, max atom move = 1 3.97871e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33246 | 0.33246 | 0.33246 | 0.0 | 78.83 Neigh | 0.019493 | 0.019493 | 0.019493 | 0.0 | 4.62 Comm | 0.017137 | 0.017137 | 0.017137 | 0.0 | 4.06 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.18 Other | | 0.05181 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 29192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29192 -517.20238 -517.20238 -464.804 -1064.5809 366.17291 -696.00399 -517.20238 0 29200 -517.20366 -517.20366 -55.642811 -80.194818 -47.421123 -39.312492 -517.20366 0 29300 -517.2041 -517.2041 -1.0148627 -0.42613139 -1.1208558 -1.4976008 -517.2041 0 29400 -517.2041 -517.2041 -0.78773746 -0.9359974 -0.46742115 -0.95979383 -517.2041 0 29500 -517.2041 -517.2041 -0.4949063 -0.57393232 -0.52711023 -0.38367634 -517.2041 0 29600 -517.2041 -517.2041 0.67096562 0.45083752 0.55515212 1.0069072 -517.2041 0 29700 -517.2041 -517.2041 -3.2615258e-05 -0.00012417025 0.0017636364 -0.0017373119 -517.2041 0 29800 -517.2041 -517.2041 -7.6773309e-05 0.00023996164 -0.00047125364 9.720746e-07 -517.2041 0 29900 -517.2041 -517.2041 9.8112269e-08 1.0321799e-07 1.0715861e-07 8.3960209e-08 -517.2041 0 29961 -517.2041 -517.2041 3.369513e-08 2.8344699e-08 3.1060757e-08 4.1679933e-08 -517.2041 0 Loop time of 0.449438 on 1 procs for 769 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.2023825 -517.204098744 -517.204098744 Force two-norm initial, final = 1.06567 7.27093e-11 Force max component initial, final = 0.843817 3.30342e-11 Final line search alpha, max atom move = 1 3.30342e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37012 | 0.37012 | 0.37012 | 0.0 | 82.35 Neigh | 0.0090466 | 0.0090466 | 0.0090466 | 0.0 | 2.01 Comm | 0.016296 | 0.016296 | 0.016296 | 0.0 | 3.63 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.03 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.16 Other | | 0.0531 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 29961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29961 -517.22617 -517.22617 -214.3468 -838.06698 467.17267 -272.14609 -517.22617 0 30000 -517.22655 -517.22655 1.220748 1.0777428 -5.9889121 8.5734133 -517.22655 0 30100 -517.22656 -517.22656 -2.5092087 -8.9050871 1.7562701 -0.3788091 -517.22656 0 30200 -517.22656 -517.22656 0.041592872 0.076609846 -0.01747521 0.06564398 -517.22656 0 30300 -517.22656 -517.22656 0.0056822238 0.0099830957 0.0020728167 0.0049907591 -517.22656 0 30400 -517.22656 -517.22656 -0.00022565008 0.00056573017 -0.00026403282 -0.00097864757 -517.22656 0 30500 -517.22656 -517.22656 5.5317069e-06 -1.4432017e-05 -3.933722e-06 3.496086e-05 -517.22656 0 30600 -517.22656 -517.22656 5.9635275e-08 9.5455586e-08 2.9598188e-07 -2.1253164e-07 -517.22656 0 30644 -517.22656 -517.22656 6.5063098e-09 3.0213117e-09 7.0489161e-09 9.4487015e-09 -517.22656 0 Loop time of 0.483425 on 1 procs for 683 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.22617121 -517.226563387 -517.226563387 Force two-norm initial, final = 0.79358 1.53666e-11 Force max component initial, final = 0.664115 7.48707e-12 Final line search alpha, max atom move = 1 7.48707e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40544 | 0.40544 | 0.40544 | 0.0 | 83.87 Neigh | 0.0080807 | 0.0080807 | 0.0080807 | 0.0 | 1.67 Comm | 0.015734 | 0.015734 | 0.015734 | 0.0 | 3.25 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.03 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.14 Other | | 0.05336 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 30644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30644 -517.21941 -517.21941 73.408484 34.851317 85.59516 99.778976 -517.21941 0 30700 -517.21943 -517.21943 0.20563846 2.5923029 -3.073945 1.0985574 -517.21943 0 30800 -517.21943 -517.21943 0.39951348 0.35542253 1.0052269 -0.16210899 -517.21943 0 30900 -517.21943 -517.21943 0.012480693 0.018973004 0.015586814 0.0028822607 -517.21943 0 31000 -517.21943 -517.21943 -5.4153141e-06 -3.1610868e-05 -3.6668375e-05 5.20333e-05 -517.21943 0 31100 -517.21943 -517.21943 -7.5455972e-07 -7.7209403e-07 -6.4000399e-07 -8.5158113e-07 -517.21943 0 31178 -517.21943 -517.21943 4.9220931e-09 3.6123365e-09 -2.9714958e-09 1.4125439e-08 -517.21943 0 Loop time of 0.361378 on 1 procs for 534 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 = -517.219406252 -517.219433342 -517.219433342 Force two-norm initial, final = 0.110424 1.35731e-11 Force max component initial, final = 0.0790593 1.11924e-11 Final line search alpha, max atom move = 1 1.11924e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30576 | 0.30576 | 0.30576 | 0.0 | 84.61 Neigh | 0.0028172 | 0.0028172 | 0.0028172 | 0.0 | 0.78 Comm | 0.012201 | 0.012201 | 0.012201 | 0.0 | 3.38 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.16 Other | | 0.03995 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 31178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31178 -517.19696 -517.19696 207.63206 -366.02411 701.58101 287.33929 -517.19696 0 31200 -517.19725 -517.19725 -7.2523898 -18.088539 3.7001648 -7.3687949 -517.19725 0 31300 -517.19728 -517.19728 -0.32556712 2.6383169 -2.2566052 -1.358413 -517.19728 0 31400 -517.19728 -517.19728 -0.020932157 0.01237665 0.0931991 -0.16837222 -517.19728 0 31500 -517.19728 -517.19728 -0.010390483 -0.0041270865 0.0045267212 -0.031571084 -517.19728 0 31600 -517.19728 -517.19728 0.00014212438 0.0011763428 4.2874914e-05 -0.00079284455 -517.19728 0 31630 -517.19728 -517.19728 5.8248524e-05 5.1960903e-05 4.6240918e-05 7.6543753e-05 -517.19728 0 Loop time of 0.247356 on 1 procs for 452 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 = -517.196955636 -517.197282449 -517.197282449 Force two-norm initial, final = 0.670799 1.35059e-07 Force max component initial, final = 0.555915 6.06539e-08 Final line search alpha, max atom move = 1 6.06539e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19453 | 0.19453 | 0.19453 | 0.0 | 78.64 Neigh | 0.0047851 | 0.0047851 | 0.0047851 | 0.0 | 1.93 Comm | 0.0082872 | 0.0082872 | 0.0082872 | 0.0 | 3.35 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.16 Other | | 0.03929 | | | 15.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 31630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31630 -517.13437 -517.13437 457.92768 -184.5769 815.66768 742.69226 -517.13437 0 31700 -517.13583 -517.13583 -9.2247831 -6.9671387 -21.084842 0.37763145 -517.13583 0 31800 -517.13584 -517.13584 -0.47168705 -1.3170601 1.7330976 -1.8310986 -517.13584 0 31900 -517.13584 -517.13584 0.033333246 0.036135085 0.02604637 0.037818282 -517.13584 0 32000 -517.13584 -517.13584 1.7272989e-05 -0.00026041654 -0.00036594155 0.00067817705 -517.13584 0 32007 -517.13584 -517.13584 0.00042960063 0.00042596388 0.00032133447 0.00054150356 -517.13584 0 Loop time of 0.193523 on 1 procs for 377 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 = -517.134367521 -517.135836496 -517.135836496 Force two-norm initial, final = 0.903247 6.73858e-07 Force max component initial, final = 0.646382 4.29143e-07 Final line search alpha, max atom move = 1 4.29143e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14622 | 0.14622 | 0.14622 | 0.0 | 75.56 Neigh | 0.016431 | 0.016431 | 0.016431 | 0.0 | 8.49 Comm | 0.0080149 | 0.0080149 | 0.0080149 | 0.0 | 4.14 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.16 Other | | 0.02249 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 32007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32007 -517.04201 -517.04201 572.24441 -100.872 779.33218 1038.273 -517.04201 0 32100 -517.04482 -517.04482 -44.078557 -49.5232 -72.591312 -10.121158 -517.04482 0 32200 -517.04486 -517.04486 -0.60622599 -0.2211532 -1.8911262 0.29360143 -517.04486 0 32300 -517.04486 -517.04486 -0.014465808 0.25820323 -0.10322797 -0.19837268 -517.04486 0 32400 -517.04486 -517.04486 -0.0062902551 -0.0092969824 -0.0035856149 -0.0059881681 -517.04486 0 32500 -517.04486 -517.04486 -1.1057922e-05 3.060897e-05 -0.00017623389 0.00011245115 -517.04486 0 32600 -517.04486 -517.04486 -2.591359e-07 -2.5777514e-07 -3.2534896e-07 -1.9428359e-07 -517.04486 0 32700 -517.04486 -517.04486 -3.9704625e-09 -3.8435364e-09 -4.5194167e-09 -3.5484345e-09 -517.04486 0 32800 -517.04486 -517.04486 -4.790832e-09 -1.2574493e-08 -2.4408564e-09 6.4285313e-10 -517.04486 0 32818 -517.04486 -517.04486 -1.7561839e-09 -1.3754621e-09 -1.6543758e-09 -2.238714e-09 -517.04486 0 Loop time of 0.412906 on 1 procs for 811 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 = -517.042008448 -517.044858956 -517.044858956 Force two-norm initial, final = 1.06044 4.25423e-12 Force max component initial, final = 0.822975 1.77458e-12 Final line search alpha, max atom move = 1 1.77458e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32162 | 0.32162 | 0.32162 | 0.0 | 77.89 Neigh | 0.022058 | 0.022058 | 0.022058 | 0.0 | 5.34 Comm | 0.017229 | 0.017229 | 0.017229 | 0.0 | 4.17 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.17 Other | | 0.05115 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 32818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32818 -516.93571 -516.93571 644.36428 16.662436 664.88576 1251.5446 -516.93571 0 32900 -516.94 -516.94 5.9078067 60.651251 -22.816206 -20.111625 -516.94 0 33000 -516.94007 -516.94007 -7.401083 8.1838441 -11.960238 -18.426855 -516.94007 0 33100 -516.94007 -516.94007 1.621017 0.57816199 2.3937645 1.8911246 -516.94007 0 33200 -516.94007 -516.94007 -0.1695069 0.39338076 -0.67329208 -0.22860938 -516.94007 0 33300 -516.94007 -516.94007 -0.00021748638 -0.00036162549 0.0012680856 -0.0015589193 -516.94007 0 33400 -516.94007 -516.94007 -1.1888842e-07 6.0565982e-07 -4.0344194e-07 -5.5888312e-07 -516.94007 0 33500 -516.94007 -516.94007 -5.7458064e-08 -1.1294611e-07 -8.5013301e-08 2.5585218e-08 -516.94007 0 33537 -516.94007 -516.94007 2.2484774e-09 1.6857607e-09 5.3948361e-09 -3.3516454e-10 -516.94007 0 Loop time of 0.362141 on 1 procs for 719 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.935710371 -516.940068507 -516.940068507 Force two-norm initial, final = 1.16187 5.73008e-12 Force max component initial, final = 0.992321 4.2785e-12 Final line search alpha, max atom move = 1 4.2785e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27855 | 0.27855 | 0.27855 | 0.0 | 76.92 Neigh | 0.021285 | 0.021285 | 0.021285 | 0.0 | 5.88 Comm | 0.015842 | 0.015842 | 0.015842 | 0.0 | 4.37 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.18 Other | | 0.0457 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33537 -516.83334 -516.83334 782.60945 311.33357 558.04736 1478.4474 -516.83334 0 33600 -516.83979 -516.83979 -236.54025 -253.00243 -184.13657 -272.48174 -516.83979 0 33700 -516.8401 -516.8401 -1.3187194 -2.7498634 -0.074179131 -1.1321156 -516.8401 0 33800 -516.8401 -516.8401 -0.97789665 -1.6788496 0.2223037 -1.4771441 -516.8401 0 33900 -516.8401 -516.8401 -3.2041807 -2.7383366 -4.2133217 -2.6608838 -516.8401 0 34000 -516.8401 -516.8401 -0.7426957 -0.41309123 0.094577609 -1.9095735 -516.8401 0 34100 -516.8401 -516.8401 -0.23047283 -0.43735247 -0.16595178 -0.088114232 -516.8401 0 34200 -516.8401 -516.8401 -0.017709776 0.030645295 -0.046451273 -0.03732335 -516.8401 0 34300 -516.8401 -516.8401 -4.6504278e-05 -0.00031520767 5.5560719e-05 0.00012013412 -516.8401 0 34400 -516.8401 -516.8401 -1.4402157e-08 8.6214086e-10 1.5272209e-07 -1.967907e-07 -516.8401 0 34500 -516.8401 -516.8401 -3.20561e-10 -9.7539085e-10 -1.9097232e-09 1.923431e-09 -516.8401 0 34532 -516.8401 -516.8401 1.0709821e-09 1.5255521e-09 1.8405159e-09 -1.5312181e-10 -516.8401 0 Loop time of 0.511661 on 1 procs for 995 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 = -516.833338193 -516.840100168 -516.840100168 Force two-norm initial, final = 1.32569 2.93725e-12 Force max component initial, final = 1.17266 1.46055e-12 Final line search alpha, max atom move = 1 1.46055e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40146 | 0.40146 | 0.40146 | 0.0 | 78.46 Neigh | 0.022104 | 0.022104 | 0.022104 | 0.0 | 4.32 Comm | 0.021325 | 0.021325 | 0.021325 | 0.0 | 4.17 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.03 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.18 Other | | 0.06571 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 34532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34532 -516.75568 -516.75568 978.40141 753.0885 469.09342 1713.0223 -516.75568 0 34600 -516.7663 -516.7663 9.3185592 -16.343918 41.45937 2.8402261 -516.7663 0 34700 -516.76654 -516.76654 2.0594481 6.3712485 -1.2971225 1.1042181 -516.76654 0 34800 -516.76654 -516.76654 -1.9661148 4.5657337 -7.9182964 -2.5457816 -516.76654 0 34900 -516.76654 -516.76654 -0.033776734 -0.019753019 -0.054031766 -0.027545417 -516.76654 0 35000 -516.76654 -516.76654 -0.00097061494 -0.00069853342 -0.0013063539 -0.00090695755 -516.76654 0 35100 -516.76654 -516.76654 -3.7956552e-05 -7.0429278e-05 -1.2445853e-05 -3.0994526e-05 -516.76654 0 35133 -516.76654 -516.76654 6.4189395e-06 -6.2108896e-06 2.9094956e-05 -3.627248e-06 -516.76654 0 Loop time of 0.287047 on 1 procs for 601 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 = -516.755676155 -516.766540338 -516.766540338 Force two-norm initial, final = 1.587 2.52404e-08 Force max component initial, final = 1.35941 2.31082e-08 Final line search alpha, max atom move = 1 2.31082e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21564 | 0.21564 | 0.21564 | 0.0 | 75.12 Neigh | 0.024483 | 0.024483 | 0.024483 | 0.0 | 8.53 Comm | 0.012411 | 0.012411 | 0.012411 | 0.0 | 4.32 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.16 Other | | 0.03397 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35133 -516.72329 -516.72329 845.25005 776.6533 381.57395 1377.5229 -516.72329 0 35200 -516.73046 -516.73046 -2.6393165 13.117066 26.672543 -47.707558 -516.73046 0 35300 -516.73073 -516.73073 1.5799145 1.8662173 2.2827396 0.59078656 -516.73073 0 35400 -516.73074 -516.73074 -0.89759967 -0.087327487 -0.93154452 -1.673927 -516.73074 0 35500 -516.73074 -516.73074 -0.032332324 -0.44766919 0.048588931 0.30208329 -516.73074 0 35600 -516.73074 -516.73074 0.010252952 0.033122183 -0.033520922 0.031157597 -516.73074 0 35700 -516.73074 -516.73074 0.0075531995 0.014396434 0.0049141693 0.0033489956 -516.73074 0 35800 -516.73074 -516.73074 0.0086627738 -0.0047257256 0.009374972 0.021339075 -516.73074 0 35900 -516.73074 -516.73074 0.0034441081 0.0022017132 0.0046284462 0.0035021648 -516.73074 0 36000 -516.73074 -516.73074 0.0019840189 0.0033467642 0.0016470933 0.00095819925 -516.73074 0 36100 -516.73074 -516.73074 0.00084553472 0.00054302351 0.0015182043 0.00047537639 -516.73074 0 36125 -516.73074 -516.73074 -0.00062433294 -0.001367759 0.00026138995 -0.00076662981 -516.73074 0 Loop time of 0.461337 on 1 procs for 992 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 = -516.723290986 -516.730741819 -516.730741819 Force two-norm initial, final = 1.33475 1.37116e-06 Force max component initial, final = 1.09399 1.08665e-06 Final line search alpha, max atom move = 1 1.08665e-06 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35874 | 0.35874 | 0.35874 | 0.0 | 77.76 Neigh | 0.025051 | 0.025051 | 0.025051 | 0.0 | 5.43 Comm | 0.019484 | 0.019484 | 0.019484 | 0.0 | 4.22 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.04 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.18 Other | | 0.05706 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 36125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36125 -516.7181 -516.7181 380.30095 350.49255 183.68845 606.72184 -516.7181 0 36200 -516.71948 -516.71948 9.5210556 13.18559 2.8034243 12.574153 -516.71948 0 36300 -516.7195 -516.7195 -0.14312129 -0.66099617 0.15330877 0.078323525 -516.7195 0 36400 -516.7195 -516.7195 -0.018843234 -0.06449194 -0.050232663 0.0581949 -516.7195 0 36500 -516.7195 -516.7195 -1.752901e-05 -0.00068469045 -0.0011415473 0.0017736507 -516.7195 0 36600 -516.7195 -516.7195 8.1303459e-06 -2.6941116e-06 1.6315963e-05 1.0769186e-05 -516.7195 0 36700 -516.7195 -516.7195 1.2164446e-08 1.1020956e-08 1.000116e-08 1.5471222e-08 -516.7195 0 36761 -516.7195 -516.7195 6.9983433e-09 2.839313e-09 9.9595844e-09 8.1961325e-09 -516.7195 0 Loop time of 0.290696 on 1 procs for 636 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 = -516.718102005 -516.719501414 -516.719501414 Force two-norm initial, final = 0.59255 1.40661e-11 Force max component initial, final = 0.482171 7.91758e-12 Final line search alpha, max atom move = 1 7.91758e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22361 | 0.22361 | 0.22361 | 0.0 | 76.92 Neigh | 0.016519 | 0.016519 | 0.016519 | 0.0 | 5.68 Comm | 0.012758 | 0.012758 | 0.012758 | 0.0 | 4.39 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.04 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.19 Other | | 0.03716 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36761 -516.72431 -516.72431 -153.70799 -181.72175 -93.754906 -185.64731 -516.72431 0 36800 -516.72452 -516.72452 -10.448626 -15.005949 9.8323547 -26.172284 -516.72452 0 36900 -516.72453 -516.72453 -1.6657233 1.0264975 -2.2990823 -3.7245851 -516.72453 0 37000 -516.72453 -516.72453 0.15874272 -0.19440151 0.54428201 0.12634765 -516.72453 0 37100 -516.72453 -516.72453 0.1875276 0.10828068 -0.052869941 0.50717206 -516.72453 0 37200 -516.72453 -516.72453 -0.0049119955 0.0048054909 -0.018228576 -0.001312901 -516.72453 0 37300 -516.72453 -516.72453 -0.00015742571 -0.00013099481 -0.00016064828 -0.00018063404 -516.72453 0 37400 -516.72453 -516.72453 1.4416645e-06 9.0259664e-07 3.0426928e-06 3.7970415e-07 -516.72453 0 37500 -516.72453 -516.72453 -4.6692723e-08 -4.9385157e-07 1.3044425e-07 2.2332916e-07 -516.72453 0 37562 -516.72453 -516.72453 4.6529632e-09 9.579472e-09 2.075548e-09 2.3038697e-09 -516.72453 0 Loop time of 0.351381 on 1 procs for 801 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.724306558 -516.724534744 -516.724534744 Force two-norm initial, final = 0.228496 1.04424e-11 Force max component initial, final = 0.147582 7.61487e-12 Final line search alpha, max atom move = 1 7.61487e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27929 | 0.27929 | 0.27929 | 0.0 | 79.48 Neigh | 0.0097234 | 0.0097234 | 0.0097234 | 0.0 | 2.77 Comm | 0.014966 | 0.014966 | 0.014966 | 0.0 | 4.26 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.19 Other | | 0.04663 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 37562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37562 -516.74472 -516.74472 -644.40459 -685.65145 -342.20659 -905.35574 -516.74472 0 37600 -516.74837 -516.74837 17.434388 61.402077 54.106682 -63.205596 -516.74837 0 37700 -516.74868 -516.74868 0.41531003 8.0267225 4.7513515 -11.532144 -516.74868 0 37800 -516.74868 -516.74868 0.19682514 0.69750473 -0.015865821 -0.091163503 -516.74868 0 37900 -516.74868 -516.74868 0.65458703 1.1165465 0.89529018 -0.048075547 -516.74868 0 38000 -516.74868 -516.74868 -0.26291601 -0.14225122 -0.55602456 -0.090472241 -516.74868 0 38100 -516.74868 -516.74868 -0.057615282 -0.043604801 -0.076946823 -0.052294223 -516.74868 0 38200 -516.74868 -516.74868 -0.22684642 -0.047915273 -0.4775527 -0.15507128 -516.74868 0 38300 -516.74868 -516.74868 -0.015191531 0.3765085 -0.048863451 -0.37321964 -516.74868 0 38400 -516.74868 -516.74868 -0.044011155 -0.11665078 -0.030587735 0.01520505 -516.74868 0 38500 -516.74868 -516.74868 -0.0034201319 -0.008753761 -0.011218552 0.0097119178 -516.74868 0 38570 -516.74868 -516.74868 0.0006086581 0.0017888549 -0.0037504548 0.0037875743 -516.74868 0 Loop time of 0.464043 on 1 procs for 1008 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 = -516.744722174 -516.748679856 -516.748679856 Force two-norm initial, final = 0.976349 4.50278e-06 Force max component initial, final = 0.719632 3.00987e-06 Final line search alpha, max atom move = 1 3.00987e-06 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36239 | 0.36239 | 0.36239 | 0.0 | 78.09 Neigh | 0.022586 | 0.022586 | 0.022586 | 0.0 | 4.87 Comm | 0.019578 | 0.019578 | 0.019578 | 0.0 | 4.22 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.18 Other | | 0.05851 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9451 Ave neighs/atom = 81.4741 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38570 -516.79382 -516.79382 -927.67463 -898.58655 -501.88535 -1382.552 -516.79382 0 38600 -516.80233 -516.80233 -155.61965 -187.01804 -304.07768 24.236767 -516.80233 0 38700 -516.80309 -516.80309 5.0309079 21.016592 -11.569006 5.6451377 -516.80309 0 38800 -516.80309 -516.80309 0.56648271 -0.38147528 1.2707482 0.81017518 -516.80309 0 38900 -516.80309 -516.80309 0.83752969 0.34120843 0.94163929 1.2297414 -516.80309 0 39000 -516.80309 -516.80309 -0.0087545461 -0.010700194 0.0062469149 -0.021810359 -516.80309 0 39100 -516.80309 -516.80309 -0.012170495 0.03584722 -0.012402649 -0.059956057 -516.80309 0 39200 -516.80309 -516.80309 0.0064646469 0.0096074974 0.010860765 -0.0010743215 -516.80309 0 39257 -516.80309 -516.80309 -0.017402521 -0.018213422 -0.027935814 -0.006058327 -516.80309 0 Loop time of 0.572517 on 1 procs for 687 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.793817322 -516.803091773 -516.803091773 Force two-norm initial, final = 1.42268 2.77029e-05 Force max component initial, final = 1.0984 2.21772e-05 Final line search alpha, max atom move = 1 2.21772e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42823 | 0.42823 | 0.42823 | 0.0 | 74.80 Neigh | 0.029249 | 0.029249 | 0.029249 | 0.0 | 5.11 Comm | 0.029718 | 0.029718 | 0.029718 | 0.0 | 5.19 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.11 Other | | 0.08453 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9451 Ave neighs/atom = 81.4741 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39257 -516.88186 -516.88186 -833.88902 -571.97683 -568.44203 -1361.2482 -516.88186 0 39300 -516.88918 -516.88918 -178.23614 -251.22124 -140.03011 -143.45707 -516.88918 0 39400 -516.88957 -516.88957 9.225471 2.4710299 25.596294 -0.39091065 -516.88957 0 39500 -516.88958 -516.88958 -1.4177899 -3.1549622 -0.47320548 -0.62520202 -516.88958 0 39600 -516.88958 -516.88958 0.34290234 0.84779507 -0.026254991 0.20716694 -516.88958 0 39700 -516.88958 -516.88958 0.065893275 -0.023491363 0.081308045 0.13986314 -516.88958 0 39800 -516.88958 -516.88958 0.0015209989 0.0020373644 0.0012158076 0.0013098247 -516.88958 0 39845 -516.88958 -516.88958 -1.6674998e-05 -2.8734053e-05 -2.9594163e-05 8.303221e-06 -516.88958 0 Loop time of 0.458241 on 1 procs for 588 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.881862769 -516.889579801 -516.889579801 Force two-norm initial, final = 1.31021 3.70222e-08 Force max component initial, final = 1.0807 2.34815e-08 Final line search alpha, max atom move = 1 2.34815e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32265 | 0.32265 | 0.32265 | 0.0 | 70.41 Neigh | 0.053387 | 0.053387 | 0.053387 | 0.0 | 11.65 Comm | 0.01356 | 0.01356 | 0.01356 | 0.0 | 2.96 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.12 Other | | 0.068 | | | 14.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 39845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39845 -516.98353 -516.98353 -664.16971 -201.41895 -652.16676 -1138.9234 -516.98353 0 39900 -516.98828 -516.98828 -35.342553 -102.46692 -32.896254 29.335517 -516.98828 0 40000 -516.98843 -516.98843 19.990719 10.486049 20.367656 29.118453 -516.98843 0 40100 -516.98843 -516.98843 -0.01282584 -0.30517231 0.11523404 0.15146075 -516.98843 0 40200 -516.98843 -516.98843 -0.043310484 -0.0543174 -0.062418091 -0.013195961 -516.98843 0 40300 -516.98843 -516.98843 -3.9613694e-05 -0.00090654465 0.00063417389 0.00015352968 -516.98843 0 40400 -516.98843 -516.98843 8.1675084e-06 2.4246994e-05 -4.91724e-06 5.1727711e-06 -516.98843 0 40500 -516.98843 -516.98843 2.4487533e-07 5.427184e-08 3.1708727e-07 3.6326689e-07 -516.98843 0 40582 -516.98843 -516.98843 -2.0522355e-08 -1.4057339e-08 -2.8877474e-08 -1.8632253e-08 -516.98843 0 Loop time of 0.386771 on 1 procs for 737 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.983531696 -516.988431587 -516.988431587 Force two-norm initial, final = 1.09797 3.01401e-11 Force max component initial, final = 0.903675 2.29054e-11 Final line search alpha, max atom move = 1 2.29054e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29667 | 0.29667 | 0.29667 | 0.0 | 76.70 Neigh | 0.022442 | 0.022442 | 0.022442 | 0.0 | 5.80 Comm | 0.016435 | 0.016435 | 0.016435 | 0.0 | 4.25 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.17 Other | | 0.05043 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9451 Ave neighs/atom = 81.4741 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 : 40582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40582 -517.07747 -517.07747 -569.73487 -10.356427 -752.85104 -945.99715 -517.07747 0 40600 -517.08031 -517.08031 59.996913 -4.4029341 53.103052 131.29062 -517.08031 0 40700 -517.08067 -517.08067 -3.7816926 -2.5964615 -4.9896964 -3.7589198 -517.08067 0 40800 -517.08068 -517.08068 2.240937 0.69562171 4.3941756 1.6330138 -517.08068 0 40900 -517.08068 -517.08068 -1.2802268 -1.6003793 1.1454795 -3.3857807 -517.08068 0 41000 -517.08068 -517.08068 0.018904971 0.037321767 -0.0034499426 0.02284309 -517.08068 0 41100 -517.08068 -517.08068 2.5471106e-05 -5.5611472e-05 5.821669e-05 7.38081e-05 -517.08068 0 41200 -517.08068 -517.08068 1.5266234e-06 1.2557045e-06 2.0079764e-06 1.3161893e-06 -517.08068 0 41300 -517.08068 -517.08068 -7.5293396e-10 -5.7612186e-09 -2.9019557e-09 6.4043724e-09 -517.08068 0 41326 -517.08068 -517.08068 1.2172381e-08 2.0195912e-08 6.0520537e-09 1.0269176e-08 -517.08068 0 Loop time of 0.376846 on 1 procs for 744 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 = -517.077474276 -517.080680518 -517.080680518 Force two-norm initial, final = 0.992363 2.0161e-11 Force max component initial, final = 0.750284 1.60104e-11 Final line search alpha, max atom move = 1 1.60104e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28258 | 0.28258 | 0.28258 | 0.0 | 74.99 Neigh | 0.025049 | 0.025049 | 0.025049 | 0.0 | 6.65 Comm | 0.015666 | 0.015666 | 0.015666 | 0.0 | 4.16 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.04 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.16 Other | | 0.05282 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 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 : 41326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41326 -517.1478 -517.1478 -463.7951 115.75614 -800.77566 -706.36578 -517.1478 0 41400 -517.14956 -517.14956 -8.3362402 24.295584 -17.410043 -31.894261 -517.14956 0 41500 -517.1496 -517.1496 -0.81374644 -2.1637142 -0.53987929 0.26235414 -517.1496 0 41600 -517.1496 -517.1496 -2.2511069 -4.6499211 -0.23097006 -1.8724296 -517.1496 0 41700 -517.1496 -517.1496 0.2486676 0.37174669 -0.11358692 0.48784304 -517.1496 0 41800 -517.1496 -517.1496 0.0022418679 0.045929676 -0.0074912185 -0.031712854 -517.1496 0 41888 -517.1496 -517.1496 0.00040932983 0.00061886436 0.00047390053 0.00013522459 -517.1496 0 Loop time of 0.374436 on 1 procs for 562 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.147803073 -517.14959593 -517.14959593 Force two-norm initial, final = 0.872622 6.43319e-07 Force max component initial, final = 0.634896 4.90454e-07 Final line search alpha, max atom move = 1 4.90454e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28024 | 0.28024 | 0.28024 | 0.0 | 74.84 Neigh | 0.031341 | 0.031341 | 0.031341 | 0.0 | 8.37 Comm | 0.012586 | 0.012586 | 0.012586 | 0.0 | 3.36 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.14 Other | | 0.04965 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9460 ave 9460 max 9460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9460 Ave neighs/atom = 81.5517 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41888 -517.18284 -517.18284 -265.91852 293.25597 -721.854 -369.15753 -517.18284 0 41900 -517.1833 -517.1833 -36.789969 -39.912198 -145.41432 74.956615 -517.1833 0 42000 -517.1834 -517.1834 -2.2321542 -1.7010081 -2.1749699 -2.8204847 -517.1834 0 42100 -517.1834 -517.1834 -0.15561288 -0.28206216 -0.051040382 -0.13373611 -517.1834 0 42200 -517.1834 -517.1834 0.12328135 0.15584958 0.0982869 0.11570758 -517.1834 0 42300 -517.1834 -517.1834 -6.0794371e-05 0.00045366032 -0.0045441126 0.0039080691 -517.1834 0 42400 -517.1834 -517.1834 -2.6161935e-05 -0.00021983766 -7.2125122e-05 0.00021347698 -517.1834 0 42500 -517.1834 -517.1834 -8.8811681e-06 2.5861316e-05 -2.4025134e-05 -2.8479687e-05 -517.1834 0 42600 -517.1834 -517.1834 1.0305738e-07 2.8015791e-07 3.1967524e-07 -2.90661e-07 -517.1834 0 42632 -517.1834 -517.1834 -7.7634324e-09 -1.8574751e-07 3.8929082e-07 -2.2683361e-07 -517.1834 0 Loop time of 0.46683 on 1 procs for 744 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.182838977 -517.183404508 -517.183404508 Force two-norm initial, final = 0.690641 7.22785e-10 Force max component initial, final = 0.572173 3.08603e-10 Final line search alpha, max atom move = 1 3.08603e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3868 | 0.3868 | 0.3868 | 0.0 | 82.86 Neigh | 0.0082645 | 0.0082645 | 0.0082645 | 0.0 | 1.77 Comm | 0.014831 | 0.014831 | 0.014831 | 0.0 | 3.18 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.14 Other | | 0.05613 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9468 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9468 Ave neighs/atom = 81.6207 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 : 42632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42632 -517.17653 -517.17653 46.384912 627.77571 -559.3843 70.763325 -517.17653 0 42700 -517.17668 -517.17668 1.8737528 -0.5289703 5.192827 0.95740165 -517.17668 0 42800 -517.17668 -517.17668 -0.78353501 -0.85720462 -1.6582402 0.16483977 -517.17668 0 42900 -517.17668 -517.17668 -0.077017421 -0.28881603 0.52849089 -0.47072712 -517.17668 0 43000 -517.17668 -517.17668 0.11641724 0.03715917 0.088771115 0.22332144 -517.17668 0 43100 -517.17668 -517.17668 0.0082398635 0.010159709 0.0069613452 0.0075985363 -517.17668 0 43200 -517.17668 -517.17668 0.00015066185 0.00020267848 0.00011069168 0.00013861539 -517.17668 0 43300 -517.17668 -517.17668 9.2549495e-07 1.1421369e-06 -2.6931999e-06 4.3275478e-06 -517.17668 0 43340 -517.17668 -517.17668 -1.3254065e-08 1.4186025e-05 -9.8354715e-06 -4.3903162e-06 -517.17668 0 Loop time of 0.413191 on 1 procs for 708 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 = -517.176528706 -517.176675995 -517.176675995 Force two-norm initial, final = 0.669015 1.42899e-08 Force max component initial, final = 0.497527 1.12399e-08 Final line search alpha, max atom move = 1 1.12399e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32565 | 0.32565 | 0.32565 | 0.0 | 78.81 Neigh | 0.0024414 | 0.0024414 | 0.0024414 | 0.0 | 0.59 Comm | 0.013476 | 0.013476 | 0.013476 | 0.0 | 3.26 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.15 Other | | 0.07088 | | | 17.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 43340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43340 -517.12265 -517.12265 406.00273 1064.4458 -412.68497 566.24737 -517.12265 0 43400 -517.12392 -517.12392 -2.8087998 3.1388309 -20.685771 9.1205407 -517.12392 0 43500 -517.12395 -517.12395 0.4679528 -2.9440872 1.7605103 2.5874352 -517.12395 0 43600 -517.12395 -517.12395 -0.011848987 0.035419499 0.022187578 -0.093154038 -517.12395 0 43688 -517.12395 -517.12395 0.00030450219 0.0045824824 -0.002168505 -0.0015004709 -517.12395 0 Loop time of 0.430321 on 1 procs for 348 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.122650807 -517.123951111 -517.123951111 Force two-norm initial, final = 1.02156 4.3199e-06 Force max component initial, final = 0.843621 3.6313e-06 Final line search alpha, max atom move = 1 3.6313e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31977 | 0.31977 | 0.31977 | 0.0 | 74.31 Neigh | 0.064978 | 0.064978 | 0.064978 | 0.0 | 15.10 Comm | 0.020663 | 0.020663 | 0.020663 | 0.0 | 4.80 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.08 Other | | 0.02452 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 43688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43688 -517.02562 -517.02562 426.23959 794.75553 -348.93515 832.89838 -517.02562 0 43700 -517.0277 -517.0277 -29.959856 -42.622749 -36.490875 -10.765944 -517.0277 0 43800 -517.02821 -517.02821 -1.8190911 -9.4608696 -1.4742634 5.4778598 -517.02821 0 43900 -517.02822 -517.02822 0.73592189 0.78767635 0.97376768 0.44632164 -517.02822 0 44000 -517.02822 -517.02822 -0.16742589 0.18442378 -1.1805307 0.49382924 -517.02822 0 44100 -517.02822 -517.02822 0.053027055 -0.046416403 0.24237445 -0.036876884 -517.02822 0 44200 -517.02822 -517.02822 -0.0026530399 -0.014145674 0.019019377 -0.012832822 -517.02822 0 44300 -517.02822 -517.02822 -1.714206e-05 -2.9281684e-05 -3.155079e-06 -1.8989416e-05 -517.02822 0 44381 -517.02822 -517.02822 1.5060585e-07 -3.4508942e-07 -3.627107e-07 1.1596177e-06 -517.02822 0 Loop time of 0.79257 on 1 procs for 693 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 = -517.025623263 -517.028217811 -517.028217811 Force two-norm initial, final = 0.979898 1.72515e-09 Force max component initial, final = 0.660262 9.1927e-10 Final line search alpha, max atom move = 1 9.1927e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57775 | 0.57775 | 0.57775 | 0.0 | 72.90 Neigh | 0.024765 | 0.024765 | 0.024765 | 0.0 | 3.12 Comm | 0.052906 | 0.052906 | 0.052906 | 0.0 | 6.68 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.08 Other | | 0.1364 | | | 17.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 44381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44381 -516.90087 -516.90087 401.34424 462.06031 -305.5392 1047.5116 -516.90087 0 44400 -516.90443 -516.90443 -40.299691 -32.581025 -35.535265 -52.782783 -516.90443 0 44500 -516.90505 -516.90505 -12.798059 5.8320405 -20.701706 -23.524513 -516.90505 0 44600 -516.90507 -516.90507 2.3059923 6.5736078 -0.96401126 1.3083802 -516.90507 0 44700 -516.90507 -516.90507 -0.092024355 0.042646928 -0.34205165 0.02333166 -516.90507 0 44800 -516.90507 -516.90507 0.077365201 0.063275546 0.070850204 0.097969852 -516.90507 0 44900 -516.90507 -516.90507 0.0026665181 0.0046561118 0.0013574755 0.001985967 -516.90507 0 45000 -516.90507 -516.90507 -4.9308742e-08 2.030924e-06 -3.5394813e-06 1.3606311e-06 -516.90507 0 45086 -516.90507 -516.90507 9.525125e-09 7.8808436e-09 1.0724532e-08 9.9699995e-09 -516.90507 0 Loop time of 0.410927 on 1 procs for 705 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.900873024 -516.905066986 -516.905066986 Force two-norm initial, final = 0.981717 9.8901e-11 Force max component initial, final = 0.830618 2.01207e-11 Final line search alpha, max atom move = 1 2.01207e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31541 | 0.31541 | 0.31541 | 0.0 | 76.75 Neigh | 0.027433 | 0.027433 | 0.027433 | 0.0 | 6.68 Comm | 0.017757 | 0.017757 | 0.017757 | 0.0 | 4.32 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.16 Other | | 0.04952 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9477 ave 9477 max 9477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9477 Ave neighs/atom = 81.6983 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 : 45086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45086 -516.7682 -516.7682 413.27265 234.88326 -247.50158 1252.4363 -516.7682 0 45100 -516.77327 -516.77327 -38.78727 -127.56874 202.40814 -191.2012 -516.77327 0 45200 -516.77452 -516.77452 8.2840371 12.273996 9.8662135 2.711902 -516.77452 0 45300 -516.77455 -516.77455 0.50426798 0.52811912 0.57032611 0.41435872 -516.77455 0 45400 -516.77455 -516.77455 -0.0066745398 -0.0075394208 0.034298047 -0.046782246 -516.77455 0 45500 -516.77455 -516.77455 -0.021809039 -0.19146353 0.049566012 0.076470397 -516.77455 0 45600 -516.77455 -516.77455 -0.00020343198 4.9262314e-05 -0.0015249091 0.0008653508 -516.77455 0 45700 -516.77455 -516.77455 -0.00022340079 6.5012229e-06 -0.00084946476 0.00017276116 -516.77455 0 45713 -516.77455 -516.77455 0.00024459863 0.00042154736 0.00013943816 0.00017281038 -516.77455 0 Loop time of 0.369963 on 1 procs for 627 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.768199091 -516.774548025 -516.774548025 Force two-norm initial, final = 1.08511 3.86527e-07 Force max component initial, final = 0.993415 3.34459e-07 Final line search alpha, max atom move = 1 3.34459e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28276 | 0.28276 | 0.28276 | 0.0 | 76.43 Neigh | 0.033844 | 0.033844 | 0.033844 | 0.0 | 9.15 Comm | 0.014411 | 0.014411 | 0.014411 | 0.0 | 3.90 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.14 Other | | 0.03831 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 45713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45713 -516.64667 -516.64667 299.9758 -227.91408 -172.33944 1300.1809 -516.64667 0 45800 -516.654 -516.654 -78.864945 81.887989 -24.142414 -294.34041 -516.654 0 45900 -516.65406 -516.65406 5.1421723 1.8895695 11.216482 2.3204651 -516.65406 0 46000 -516.65406 -516.65406 0.086238226 -0.38823488 -0.079150293 0.72609985 -516.65406 0 46100 -516.65406 -516.65406 -0.11675478 -0.054055711 -0.16803803 -0.12817061 -516.65406 0 46200 -516.65406 -516.65406 -0.00013919657 -3.2419207e-05 -0.00016675346 -0.00021841706 -516.65406 0 46300 -516.65406 -516.65406 -4.3692377e-06 -3.934584e-06 -5.0191963e-06 -4.1539327e-06 -516.65406 0 46345 -516.65406 -516.65406 -2.3791192e-07 4.1742532e-06 -3.0137346e-06 -1.8742544e-06 -516.65406 0 Loop time of 0.533685 on 1 procs for 632 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.646672513 -516.654062049 -516.654062049 Force two-norm initial, final = 1.11632 4.36667e-09 Force max component initial, final = 1.03167 3.31357e-09 Final line search alpha, max atom move = 1 3.31357e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41309 | 0.41309 | 0.41309 | 0.0 | 77.40 Neigh | 0.020157 | 0.020157 | 0.020157 | 0.0 | 3.78 Comm | 0.032649 | 0.032649 | 0.032649 | 0.0 | 6.12 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.11 Other | | 0.06714 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 46345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46345 -516.54763 -516.54763 179.75597 -674.04058 -85.613662 1298.9221 -516.54763 0 46400 -516.55572 -516.55572 2.7511896 9.7344608 -24.166048 22.685156 -516.55572 0 46500 -516.55607 -516.55607 0.54151151 1.7515294 1.0253381 -1.1523329 -516.55607 0 46600 -516.55608 -516.55608 0.72196457 0.79497166 -0.0087397082 1.3796618 -516.55608 0 46700 -516.55608 -516.55608 -0.13144335 -0.066988861 -0.078043716 -0.24929746 -516.55608 0 46800 -516.55608 -516.55608 0.069688939 0.040589125 0.093106506 0.075371186 -516.55608 0 46900 -516.55608 -516.55608 0.038266735 -0.0024264234 0.040125599 0.07710103 -516.55608 0 47000 -516.55608 -516.55608 0.0063535755 -0.0039530201 0.0066939565 0.01631979 -516.55608 0 47100 -516.55608 -516.55608 -6.8953497e-05 -0.00028217965 9.8516965e-05 -2.3197804e-05 -516.55608 0 47187 -516.55608 -516.55608 9.4668869e-08 1.3906496e-06 -3.4338732e-06 2.3272302e-06 -516.55608 0 Loop time of 0.494694 on 1 procs for 842 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.547632631 -516.556076359 -516.556076359 Force two-norm initial, final = 1.22102 3.59498e-09 Force max component initial, final = 1.03105 2.72663e-09 Final line search alpha, max atom move = 1 2.72663e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38883 | 0.38883 | 0.38883 | 0.0 | 78.60 Neigh | 0.028986 | 0.028986 | 0.028986 | 0.0 | 5.86 Comm | 0.018378 | 0.018378 | 0.018378 | 0.0 | 3.71 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.14 Other | | 0.05766 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 47187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47187 -516.48539 -516.48539 162.68158 -946.36448 19.558929 1414.8503 -516.48539 0 47200 -516.49333 -516.49333 -95.416932 182.95662 -296.441 -172.76642 -516.49333 0 47300 -516.49736 -516.49736 3.6904199 -7.7507229 0.56067995 18.261303 -516.49736 0 47400 -516.49756 -516.49756 -0.6012666 7.1652105 -7.6797924 -1.289218 -516.49756 0 47500 -516.49756 -516.49756 0.013881221 -0.24278438 0.31788473 -0.033456681 -516.49756 0 47600 -516.49756 -516.49756 0.10185059 0.15778743 0.067962109 0.079802234 -516.49756 0 47700 -516.49756 -516.49756 0.058079673 -0.04710903 0.11612319 0.10522486 -516.49756 0 47800 -516.49756 -516.49756 0.0012401497 0.00055591794 0.0014584262 0.001706105 -516.49756 0 47900 -516.49756 -516.49756 -5.064514e-05 3.9698083e-05 -1.057105e-05 -0.00018106245 -516.49756 0 48000 -516.49756 -516.49756 2.2152814e-05 1.946988e-05 -1.8156627e-06 4.8804224e-05 -516.49756 0 48100 -516.49756 -516.49756 2.5647471e-05 6.74185e-05 -7.1612092e-06 1.6685121e-05 -516.49756 0 48200 -516.49756 -516.49756 3.0038164e-05 -7.619057e-06 9.2864828e-05 4.8687197e-06 -516.49756 0 48300 -516.49756 -516.49756 -7.8449193e-07 -7.9154692e-07 9.4712841e-07 -2.5090573e-06 -516.49756 0 48400 -516.49756 -516.49756 -1.1938418e-08 -2.7472908e-09 -2.9468683e-08 -3.5992799e-09 -516.49756 0 48455 -516.49756 -516.49756 -8.01975e-09 -1.7858358e-08 -4.407412e-09 -1.7934804e-09 -516.49756 0 Loop time of 0.739463 on 1 procs for 1268 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.485387003 -516.497563088 -516.497563088 Force two-norm initial, final = 1.40756 1.48066e-11 Force max component initial, final = 1.1235 1.41933e-11 Final line search alpha, max atom move = 1 1.41933e-11 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57113 | 0.57113 | 0.57113 | 0.0 | 77.24 Neigh | 0.042734 | 0.042734 | 0.042734 | 0.0 | 5.78 Comm | 0.027491 | 0.027491 | 0.027491 | 0.0 | 3.72 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.15 Other | | 0.09675 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 142 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 : 48455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48455 -516.47616 -516.47616 60.310049 -1069.9114 1.2026842 1249.6388 -516.47616 0 48500 -516.48373 -516.48373 203.56989 177.48561 166.6078 266.61627 -516.48373 0 48600 -516.4842 -516.4842 4.5144011 3.3781928 7.3956248 2.7693855 -516.4842 0 48700 -516.4842 -516.4842 0.01364397 -0.017383179 0.18321117 -0.12489608 -516.4842 0 48800 -516.4842 -516.4842 -0.12877185 0.1051972 -0.22186531 -0.26964744 -516.4842 0 48900 -516.4842 -516.4842 0.069689683 0.26695754 -0.17813555 0.12024706 -516.4842 0 49000 -516.4842 -516.4842 0.066771126 0.056232907 0.071977832 0.072102639 -516.4842 0 49100 -516.4842 -516.4842 -0.021843241 -0.03504362 -0.00568176 -0.024804344 -516.4842 0 49200 -516.4842 -516.4842 -0.00020935089 -0.00069998842 -0.00037168259 0.00044361835 -516.4842 0 49300 -516.4842 -516.4842 -5.2408652e-05 -5.1109819e-05 -4.500095e-05 -6.1115187e-05 -516.4842 0 49400 -516.4842 -516.4842 -4.3658141e-06 -7.1611434e-06 -1.3819126e-05 7.8828272e-06 -516.4842 0 49500 -516.4842 -516.4842 -4.6497751e-08 5.4593346e-08 -1.6762941e-07 -2.6457187e-08 -516.4842 0 49521 -516.4842 -516.4842 -2.5895861e-08 2.2155514e-08 -2.0521828e-08 -7.9321269e-08 -516.4842 0 Loop time of 0.717499 on 1 procs for 1066 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.476159276 -516.484202928 -516.484202928 Force two-norm initial, final = 1.34629 6.76428e-11 Force max component initial, final = 0.992935 6.30127e-11 Final line search alpha, max atom move = 1 6.30127e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56162 | 0.56162 | 0.56162 | 0.0 | 78.28 Neigh | 0.036593 | 0.036593 | 0.036593 | 0.0 | 5.10 Comm | 0.040499 | 0.040499 | 0.040499 | 0.0 | 5.64 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.14 Other | | 0.07763 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49521 -516.49797 -516.49797 -8.414642 -742.56801 -115.49484 832.81892 -516.49797 0 49600 -516.50085 -516.50085 -5.9345743 -5.119971 6.899998 -19.58375 -516.50085 0 49700 -516.50092 -516.50092 -11.229649 -0.17267926 -30.599955 -2.9163133 -516.50092 0 49800 -516.50092 -516.50092 -0.10804901 -1.9622246 0.51658142 1.1214962 -516.50092 0 49900 -516.50092 -516.50092 0.11434576 0.13206584 0.096228005 0.11474343 -516.50092 0 50000 -516.50092 -516.50092 2.3191557e-05 -1.0757652e-05 5.2377277e-06 7.5094595e-05 -516.50092 0 50100 -516.50092 -516.50092 2.4639107e-07 -5.2227974e-07 -9.4240408e-09 1.270877e-06 -516.50092 0 50200 -516.50092 -516.50092 3.1808345e-08 7.7576907e-08 1.0351491e-08 7.4966358e-09 -516.50092 0 50285 -516.50092 -516.50092 6.5352232e-09 1.4749788e-07 -3.2484861e-09 -1.2464373e-07 -516.50092 0 Loop time of 0.467115 on 1 procs for 764 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.497969802 -516.500919924 -516.500919924 Force two-norm initial, final = 0.917073 1.54108e-10 Force max component initial, final = 0.662008 1.17292e-10 Final line search alpha, max atom move = 1 1.17292e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36928 | 0.36928 | 0.36928 | 0.0 | 79.06 Neigh | 0.020074 | 0.020074 | 0.020074 | 0.0 | 4.30 Comm | 0.016473 | 0.016473 | 0.016473 | 0.0 | 3.53 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.15 Other | | 0.06049 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50285 -516.53508 -516.53508 -147.7575 -674.22155 -198.65385 429.6029 -516.53508 0 50300 -516.53568 -516.53568 45.120661 50.197601 46.02979 39.13459 -516.53568 0 50400 -516.5358 -516.5358 -1.6966443 -2.4933646 -0.53395572 -2.0626125 -516.5358 0 50500 -516.5358 -516.5358 -0.15653519 0.1547712 0.18277518 -0.80715194 -516.5358 0 50600 -516.5358 -516.5358 -0.19885372 -0.17722104 -0.29190077 -0.12743936 -516.5358 0 50700 -516.5358 -516.5358 -0.001617957 -0.0028454401 -0.00098494144 -0.0010234894 -516.5358 0 50800 -516.5358 -516.5358 -0.0002656155 -0.00034781323 -0.00048679122 3.7757944e-05 -516.5358 0 50900 -516.5358 -516.5358 -8.3583166e-06 -0.00012976773 5.1542702e-05 5.315008e-05 -516.5358 0 51000 -516.5358 -516.5358 4.6015973e-07 -2.4167867e-06 3.0517399e-06 7.4552594e-07 -516.5358 0 51100 -516.5358 -516.5358 -9.9268464e-09 -2.3510402e-08 -4.4903503e-09 -1.7797872e-09 -516.5358 0 51169 -516.5358 -516.5358 2.7430516e-09 4.7690163e-09 1.3968712e-09 2.0632673e-09 -516.5358 0 Loop time of 0.610832 on 1 procs for 884 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 = -516.535075684 -516.535802257 -516.535802257 Force two-norm initial, final = 0.664662 5.82346e-12 Force max component initial, final = 0.536024 3.79221e-12 Final line search alpha, max atom move = 1 3.79221e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49465 | 0.49465 | 0.49465 | 0.0 | 80.98 Neigh | 0.01404 | 0.01404 | 0.01404 | 0.0 | 2.30 Comm | 0.018594 | 0.018594 | 0.018594 | 0.0 | 3.04 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.13 Other | | 0.08257 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51169 -516.57699 -516.57699 -291.80045 -679.78798 -264.48763 68.874243 -516.57699 0 51200 -516.57707 -516.57707 -5.7807481 -6.2907691 -1.438251 -9.6132242 -516.57707 0 51300 -516.57707 -516.57707 1.4728831 1.7671148 2.5714311 0.080103519 -516.57707 0 51400 -516.57707 -516.57707 0.82881442 0.37587939 0.30801608 1.8025478 -516.57707 0 51500 -516.57707 -516.57707 0.077332312 0.18906254 -0.030870459 0.073804856 -516.57707 0 51600 -516.57707 -516.57707 2.2739952e-05 0.00044970718 -0.0012319602 0.00085047287 -516.57707 0 51700 -516.57707 -516.57707 -2.8915087e-06 -3.4105518e-05 -1.7546929e-05 4.2977921e-05 -516.57707 0 51765 -516.57707 -516.57707 1.8990491e-05 1.5268557e-05 5.579892e-05 -1.4096005e-05 -516.57707 0 Loop time of 0.372977 on 1 procs for 596 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.576989586 -516.577071461 -516.577071461 Force two-norm initial, final = 0.582985 4.78529e-08 Force max component initial, final = 0.540434 4.43546e-08 Final line search alpha, max atom move = 1 4.43546e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31717 | 0.31717 | 0.31717 | 0.0 | 85.04 Neigh | 0.0016177 | 0.0016177 | 0.0016177 | 0.0 | 0.43 Comm | 0.011931 | 0.011931 | 0.011931 | 0.0 | 3.20 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.15 Other | | 0.04162 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 51765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51765 -516.61451 -516.61451 -398.61071 -698.29865 -298.05627 -199.4772 -516.61451 0 51800 -516.61465 -516.61465 1.4941109 -9.7864517 5.7750007 8.4937837 -516.61465 0 51900 -516.61465 -516.61465 0.340298 -0.97906294 1.6380139 0.36194306 -516.61465 0 52000 -516.61465 -516.61465 -0.055339415 -0.37618588 -0.15072833 0.36089596 -516.61465 0 52100 -516.61465 -516.61465 0.0033399607 0.0018747742 0.00084636831 0.0072987397 -516.61465 0 52200 -516.61465 -516.61465 -5.9567625e-06 -6.3823282e-05 4.0030909e-05 5.9220865e-06 -516.61465 0 52300 -516.61465 -516.61465 -1.5007954e-06 -2.2364171e-06 -2.7804536e-06 5.1448452e-07 -516.61465 0 52377 -516.61465 -516.61465 -2.6103991e-09 -5.1723437e-09 3.3843583e-09 -6.0432118e-09 -516.61465 0 Loop time of 0.484061 on 1 procs for 612 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.614508644 -516.614652709 -516.614652709 Force two-norm initial, final = 0.625435 7.69043e-12 Force max component initial, final = 0.555068 4.80257e-12 Final line search alpha, max atom move = 1 4.80257e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41134 | 0.41134 | 0.41134 | 0.0 | 84.98 Neigh | 0.016739 | 0.016739 | 0.016739 | 0.0 | 3.46 Comm | 0.012899 | 0.012899 | 0.012899 | 0.0 | 2.66 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.12 Other | | 0.04233 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52377 -516.64264 -516.64264 -340.04936 -579.63448 -245.42437 -195.08924 -516.64264 0 52400 -516.64275 -516.64275 -3.9543929 14.908659 -7.3113262 -19.460511 -516.64275 0 52500 -516.64276 -516.64276 1.9505906 2.6803182 3.0194314 0.15202216 -516.64276 0 52600 -516.64276 -516.64276 -0.061120901 -0.46254979 0.2443184 0.034868684 -516.64276 0 52700 -516.64276 -516.64276 0.0036394378 0.0054852706 0.00057210804 0.0048609346 -516.64276 0 52774 -516.64276 -516.64276 1.2310171e-06 6.6914693e-05 3.5386226e-06 -6.6760265e-05 -516.64276 0 Loop time of 0.260083 on 1 procs for 397 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.642635053 -516.642758034 -516.642758034 Force two-norm initial, final = 0.525425 1.04397e-07 Force max component initial, final = 0.460645 5.31775e-08 Final line search alpha, max atom move = 1 5.31775e-08 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19522 | 0.19522 | 0.19522 | 0.0 | 75.06 Neigh | 0.028844 | 0.028844 | 0.028844 | 0.0 | 11.09 Comm | 0.011698 | 0.011698 | 0.011698 | 0.0 | 4.50 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.12 Other | | 0.02392 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52774 -516.66121 -516.66121 -199.48307 -369.62534 -154.83399 -73.98987 -516.66121 0 52800 -516.66123 -516.66123 -1.5791388 -1.6829299 -1.9102441 -1.1442423 -516.66123 0 52900 -516.66123 -516.66123 -0.25042146 -0.58662796 0.18647141 -0.35110783 -516.66123 0 53000 -516.66123 -516.66123 0.17182216 0.078509342 0.26161321 0.17534393 -516.66123 0 53100 -516.66123 -516.66123 -0.024338496 -0.11624736 0.094560863 -0.051328987 -516.66123 0 53156 -516.66123 -516.66123 -0.024596298 0.0085959089 -0.0015875696 -0.080797233 -516.66123 0 Loop time of 0.172061 on 1 procs for 382 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 = -516.66120771 -516.661234405 -516.661234405 Force two-norm initial, final = 0.324115 6.62344e-05 Force max component initial, final = 0.293693 6.41914e-05 Final line search alpha, max atom move = 1 6.41914e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14394 | 0.14394 | 0.14394 | 0.0 | 83.66 Neigh | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.60 Comm | 0.0063059 | 0.0063059 | 0.0063059 | 0.0 | 3.66 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.04 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.18 Other | | 0.0204 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 53156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53156 -516.6711 -516.6711 -93.741773 -185.52845 -78.227243 -17.469631 -516.6711 0 53200 -516.6711 -516.6711 0.063741301 0.0035608048 -0.036485691 0.22414879 -516.6711 0 53300 -516.6711 -516.6711 0.01406903 0.061811984 -0.0416679 0.022063006 -516.6711 0 53400 -516.6711 -516.6711 0.0096318477 0.010980422 0.017441995 0.00047312667 -516.6711 0 53500 -516.6711 -516.6711 9.2088896e-05 -6.5191872e-05 0.00042741468 -8.5956122e-05 -516.6711 0 53584 -516.6711 -516.6711 8.5983647e-08 2.2020215e-07 7.0412596e-08 -3.2663801e-08 -516.6711 0 Loop time of 0.198428 on 1 procs for 428 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 = -516.671100153 -516.67110472 -516.67110472 Force two-norm initial, final = 0.160583 4.95033e-10 Force max component initial, final = 0.1474 1.74949e-10 Final line search alpha, max atom move = 1 1.74949e-10 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16541 | 0.16541 | 0.16541 | 0.0 | 83.36 Neigh | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.27 Comm | 0.007632 | 0.007632 | 0.007632 | 0.0 | 3.85 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.17 Other | | 0.02445 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 53584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53584 -516.67247 -516.67247 -12.780151 -25.467905 -10.745942 -2.1266063 -516.67247 0 53600 -516.67247 -516.67247 -0.023883665 0.019580231 -0.063632199 -0.027599028 -516.67247 0 53698 -516.67247 -516.67247 -0.0080757764 -0.00027150857 -0.014761221 -0.0091945996 -516.67247 0 Loop time of 0.0528781 on 1 procs for 114 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 = -516.672468152 -516.672468236 -516.672468236 Force two-norm initial, final = 0.0220265 1.39933e-05 Force max component initial, final = 0.0202329 1.1727e-05 Final line search alpha, max atom move = 1 1.1727e-05 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042867 | 0.042867 | 0.042867 | 0.0 | 81.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034995 | 0.0034995 | 0.0034995 | 0.0 | 6.62 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.19 Other | | 0.006398 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53698 -516.66529 -516.66529 67.532118 134.23602 56.625713 11.73462 -516.66529 0 53700 -516.6653 -516.6653 -8.3452119 -7.3020958 -12.676618 -5.0569216 -516.6653 0 53800 -516.6653 -516.6653 0.3766379 0.13727824 0.36685761 0.62577786 -516.6653 0 53900 -516.6653 -516.6653 0.087070537 0.067937314 0.058534488 0.13473981 -516.6653 0 54000 -516.6653 -516.6653 0.015865636 0.014992744 -0.00020730267 0.032811468 -516.6653 0 54100 -516.6653 -516.6653 -7.5802197e-05 -0.00032446348 -0.00042168045 0.00051873734 -516.6653 0 54200 -516.6653 -516.6653 -4.3087579e-07 1.2400497e-06 -3.0356852e-06 5.0300804e-07 -516.6653 0 54300 -516.6653 -516.6653 -7.3467932e-07 1.5519862e-07 -4.4901933e-07 -1.9102173e-06 -516.6653 0 54306 -516.6653 -516.6653 -8.5840204e-07 -2.6452616e-07 -1.5452602e-06 -7.654198e-07 -516.6653 0 Loop time of 0.308435 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 = -516.665294174 -516.665296534 -516.665296534 Force two-norm initial, final = 0.116126 1.38931e-09 Force max component initial, final = 0.106643 1.22766e-09 Final line search alpha, max atom move = 1 1.22766e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25566 | 0.25566 | 0.25566 | 0.0 | 82.89 Neigh | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.15 Comm | 0.011994 | 0.011994 | 0.011994 | 0.0 | 3.89 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.04 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.19 Other | | 0.03962 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 54306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54306 -516.64961 -516.64961 160.57607 306.08558 128.46198 47.18066 -516.64961 0 54400 -516.64963 -516.64963 0.25141275 0.2875153 -0.22792059 0.69464355 -516.64963 0 54500 -516.64963 -516.64963 0.00038219975 7.7339712e-05 -0.00039201114 0.0014612707 -516.64963 0 54600 -516.64963 -516.64963 7.1035437e-05 3.2271732e-05 7.1550145e-05 0.00010928443 -516.64963 0 54700 -516.64963 -516.64963 4.0811049e-06 -2.2205886e-06 1.0904886e-05 3.5590172e-06 -516.64963 0 54711 -516.64963 -516.64963 -5.4993573e-07 -1.9479658e-06 1.0385391e-06 -7.4038047e-07 -516.64963 0 Loop time of 0.316356 on 1 procs for 405 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.649612638 -516.649627704 -516.649627704 Force two-norm initial, final = 0.266502 1.86822e-09 Force max component initial, final = 0.243176 1.54759e-09 Final line search alpha, max atom move = 1 1.54759e-09 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25291 | 0.25291 | 0.25291 | 0.0 | 79.94 Neigh | 0.0017822 | 0.0017822 | 0.0017822 | 0.0 | 0.56 Comm | 0.01724 | 0.01724 | 0.01724 | 0.0 | 5.45 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.12 Other | | 0.04397 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 54711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54711 -516.62465 -516.62465 294.38502 513.89866 216.90334 152.35308 -516.62465 0 54800 -516.62473 -516.62473 0.063526239 0.091442744 2.0423629 -1.9432269 -516.62473 0 54900 -516.62473 -516.62473 -1.1330731 -0.79051346 1.0043669 -3.6130728 -516.62473 0 55000 -516.62473 -516.62473 -0.0087300229 0.00017575072 0.03008118 -0.056446999 -516.62473 0 55100 -516.62473 -516.62473 5.8575506e-06 -6.5365933e-05 -0.00010851347 0.00019145206 -516.62473 0 55200 -516.62473 -516.62473 3.9032959e-08 1.4452366e-07 -1.2365151e-07 9.6226726e-08 -516.62473 0 55276 -516.62473 -516.62473 2.9001544e-09 1.5738946e-09 2.2539045e-08 -1.5412476e-08 -516.62473 0 Loop time of 0.34105 on 1 procs for 565 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 = -516.62464668 -516.62472726 -516.62472726 Force two-norm initial, final = 0.460567 2.22814e-11 Force max component initial, final = 0.408312 1.79107e-11 Final line search alpha, max atom move = 1 1.79107e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2857 | 0.2857 | 0.2857 | 0.0 | 83.77 Neigh | 0.0032365 | 0.0032365 | 0.0032365 | 0.0 | 0.95 Comm | 0.011916 | 0.011916 | 0.011916 | 0.0 | 3.49 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.15 Other | | 0.03961 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55276 -516.58968 -516.58968 392.20464 672.95095 288.44806 215.21491 -516.58968 0 55300 -516.58983 -516.58983 5.051023 16.80873 -9.7946715 8.1390104 -516.58983 0 55400 -516.58984 -516.58984 -0.29688365 -0.11051133 -0.039021491 -0.74111813 -516.58984 0 55500 -516.58984 -516.58984 0.17876448 0.23937423 0.045908415 0.25101079 -516.58984 0 55600 -516.58984 -516.58984 0.00010288441 0.0003113527 0.0001322741 -0.00013497356 -516.58984 0 55669 -516.58984 -516.58984 -2.9149776e-08 -5.082732e-06 6.8122216e-06 -1.8169389e-06 -516.58984 0 Loop time of 0.20828 on 1 procs for 393 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 = -516.589679243 -516.589840293 -516.589840293 Force two-norm initial, final = 0.608226 3.43966e-08 Force max component initial, final = 0.534769 8.70613e-09 Final line search alpha, max atom move = 1 8.70613e-09 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16667 | 0.16667 | 0.16667 | 0.0 | 80.02 Neigh | 0.0068309 | 0.0068309 | 0.0068309 | 0.0 | 3.28 Comm | 0.0081172 | 0.0081172 | 0.0081172 | 0.0 | 3.90 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.16 Other | | 0.02626 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 55669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55669 -516.54869 -516.54869 335.92242 689.94055 281.93526 35.891448 -516.54869 0 55700 -516.54875 -516.54875 0.77307199 0.97485488 0.64028531 0.70407577 -516.54875 0 55800 -516.54875 -516.54875 0.088852709 0.059455751 0.067572731 0.13952965 -516.54875 0 55900 -516.54875 -516.54875 0.10936682 0.17427623 0.13607997 0.017744252 -516.54875 0 56000 -516.54875 -516.54875 -0.0056332861 -0.0092291457 -0.021495572 0.013824859 -516.54875 0 56097 -516.54875 -516.54875 0.00012765941 7.0754467e-05 -2.6063667e-05 0.00033828742 -516.54875 0 Loop time of 0.202678 on 1 procs for 428 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.548693646 -516.548754806 -516.548754806 Force two-norm initial, final = 0.593101 5.46942e-07 Force max component initial, final = 0.548388 2.68944e-07 Final line search alpha, max atom move = 1 2.68944e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16825 | 0.16825 | 0.16825 | 0.0 | 83.02 Neigh | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.61 Comm | 0.0075889 | 0.0075889 | 0.0075889 | 0.0 | 3.74 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.20 Other | | 0.02512 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 56097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56097 -516.51029 -516.51029 220.3614 688.94253 232.1342 -259.99254 -516.51029 0 56100 -516.51038 -516.51038 53.851856 58.123737 61.228584 42.203248 -516.51038 0 56200 -516.51064 -516.51064 0.94009905 1.0433507 0.91199636 0.86495009 -516.51064 0 56300 -516.51064 -516.51064 -0.012752973 0.17874002 0.14402658 -0.36102552 -516.51064 0 56400 -516.51064 -516.51064 -0.015857047 -0.0032564368 0.0088983148 -0.053213019 -516.51064 0 56500 -516.51064 -516.51064 -0.0045744062 -0.005243791 -0.0052602126 -0.0032192149 -516.51064 0 56586 -516.51064 -516.51064 -3.343859e-05 -4.1105175e-05 -2.7453422e-05 -3.1757173e-05 -516.51064 0 Loop time of 0.275183 on 1 procs for 489 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 = -516.510293477 -516.510644832 -516.510644832 Force two-norm initial, final = 0.617921 4.69798e-08 Force max component initial, final = 0.547692 3.26729e-08 Final line search alpha, max atom move = 1 3.26729e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2242 | 0.2242 | 0.2242 | 0.0 | 81.47 Neigh | 0.0074344 | 0.0074344 | 0.0074344 | 0.0 | 2.70 Comm | 0.010113 | 0.010113 | 0.010113 | 0.0 | 3.68 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.16 Other | | 0.0329 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56586 -516.48511 -516.48511 119.82004 746.75707 176.10472 -563.40165 -516.48511 0 56600 -516.48633 -516.48633 -0.72566678 -20.608757 99.668477 -81.23672 -516.48633 0 56700 -516.48674 -516.48674 5.6593695 4.2151115 0.071094623 12.691902 -516.48674 0 56800 -516.48674 -516.48674 2.2673945 1.0967157 2.1710441 3.5344237 -516.48674 0 56900 -516.48674 -516.48674 -0.109906 -0.10762435 -0.11021762 -0.11187602 -516.48674 0 57000 -516.48674 -516.48674 0.00025167399 -0.0067484734 -0.042418521 0.049922016 -516.48674 0 57100 -516.48674 -516.48674 -8.7801158e-06 -4.3961444e-05 7.0133444e-06 1.0607753e-05 -516.48674 0 57200 -516.48674 -516.48674 -1.1516939e-07 -7.3944307e-07 1.6178596e-07 2.3214894e-07 -516.48674 0 57201 -516.48674 -516.48674 4.8733088e-06 4.1600612e-06 6.8137795e-06 3.6460857e-06 -516.48674 0 Loop time of 0.43197 on 1 procs for 615 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.485105687 -516.486743594 -516.486743594 Force two-norm initial, final = 0.770751 7.01992e-09 Force max component initial, final = 0.593696 5.41674e-09 Final line search alpha, max atom move = 1 5.41674e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32914 | 0.32914 | 0.32914 | 0.0 | 76.20 Neigh | 0.023128 | 0.023128 | 0.023128 | 0.0 | 5.35 Comm | 0.029427 | 0.029427 | 0.029427 | 0.0 | 6.81 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.11 Other | | 0.04965 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57201 -516.48484 -516.48484 87.32395 1004.2486 103.62735 -845.90406 -516.48484 0 57300 -516.48928 -516.48928 -9.6220145 -7.2101445 -15.41442 -6.2414792 -516.48928 0 57400 -516.48933 -516.48933 -2.6094472 -3.5727245 -2.4547889 -1.8008282 -516.48933 0 57500 -516.48933 -516.48933 0.086282832 0.040819778 0.081428447 0.13660027 -516.48933 0 57600 -516.48933 -516.48933 0.0099595774 0.0026577248 0.017681894 0.0095391133 -516.48933 0 57700 -516.48933 -516.48933 -1.9631401e-05 0.00027621676 0.0009293372 -0.0012644482 -516.48933 0 57800 -516.48933 -516.48933 -4.9965683e-07 -1.3496386e-06 -8.7333428e-07 7.2400237e-07 -516.48933 0 57900 -516.48933 -516.48933 -3.1131682e-07 -4.025286e-07 -2.0824987e-07 -3.23172e-07 -516.48933 0 58000 -516.48933 -516.48933 1.0914294e-08 7.0153324e-09 1.4073962e-08 1.1653588e-08 -516.48933 0 58018 -516.48933 -516.48933 -5.3602083e-09 -2.7811677e-09 -4.2763225e-09 -9.0231348e-09 -516.48933 0 Loop time of 0.909534 on 1 procs for 817 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 = -516.484835203 -516.489330685 -516.489330685 Force two-norm initial, final = 1.06924 1.07636e-11 Force max component initial, final = 0.798336 7.17468e-12 Final line search alpha, max atom move = 1 7.17468e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63683 | 0.63683 | 0.63683 | 0.0 | 70.02 Neigh | 0.086504 | 0.086504 | 0.086504 | 0.0 | 9.51 Comm | 0.037165 | 0.037165 | 0.037165 | 0.0 | 4.09 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.08 Other | | 0.1482 | | | 16.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 58018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58018 -516.52011 -516.52011 -124.70181 973.1668 -16.596403 -1330.6758 -516.52011 0 58100 -516.53248 -516.53248 -20.674245 -3.9909225 -15.618144 -42.413668 -516.53248 0 58200 -516.53271 -516.53271 -1.6152411 -1.2627186 -2.3428938 -1.2401109 -516.53271 0 58300 -516.53272 -516.53272 -1.0943898 1.7370114 -3.9349441 -1.0852368 -516.53272 0 58400 -516.53272 -516.53272 -0.18047998 -0.22560126 -0.18252145 -0.13331722 -516.53272 0 58500 -516.53272 -516.53272 -0.011517268 0.18844282 -0.0097223571 -0.21327227 -516.53272 0 58600 -516.53272 -516.53272 -0.00079289353 -0.0021363485 -0.0012272925 0.00098496041 -516.53272 0 58700 -516.53272 -516.53272 -0.0034642377 -0.012254465 0.0057355275 -0.0038737753 -516.53272 0 58727 -516.53272 -516.53272 0.00011677617 0.0043585135 -0.0022187248 -0.0017894602 -516.53272 0 Loop time of 0.811028 on 1 procs for 709 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 = -516.520110026 -516.532716842 -516.532716842 Force two-norm initial, final = 1.35367 4.16962e-06 Force max component initial, final = 1.05752 3.46042e-06 Final line search alpha, max atom move = 1 3.46042e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61303 | 0.61303 | 0.61303 | 0.0 | 75.59 Neigh | 0.072349 | 0.072349 | 0.072349 | 0.0 | 8.92 Comm | 0.037327 | 0.037327 | 0.037327 | 0.0 | 4.60 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.08 Other | | 0.08753 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 130 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 : 58727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58727 -516.61186 -516.61186 -281.17231 666.85077 2.7048129 -1513.0725 -516.61186 0 58800 -516.62387 -516.62387 77.16267 -10.260553 168.08971 73.658853 -516.62387 0 58900 -516.62425 -516.62425 -47.677987 -70.859363 -40.228725 -31.945875 -516.62425 0 59000 -516.62429 -516.62429 -0.31085647 3.564743 -2.5362997 -1.9610127 -516.62429 0 59100 -516.62429 -516.62429 3.1494751 2.0172278 4.7590377 2.6721597 -516.62429 0 59200 -516.62429 -516.62429 0.014198812 0.023413274 -0.0012251212 0.020408282 -516.62429 0 59300 -516.62429 -516.62429 0.0019957322 0.00068249852 0.0022105767 0.0030941215 -516.62429 0 59338 -516.62429 -516.62429 0.00066488339 0.00083157303 0.0011334949 2.9582204e-05 -516.62429 0 Loop time of 0.614746 on 1 procs for 611 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.611858154 -516.624291922 -516.624291922 Force two-norm initial, final = 1.37088 1.11894e-06 Force max component initial, final = 1.20163 8.99707e-07 Final line search alpha, max atom move = 1 8.99707e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4161 | 0.4161 | 0.4161 | 0.0 | 67.69 Neigh | 0.061822 | 0.061822 | 0.061822 | 0.0 | 10.06 Comm | 0.058769 | 0.058769 | 0.058769 | 0.0 | 9.56 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.11 Other | | 0.0773 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 118 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 : 59338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59338 -516.73701 -516.73701 -327.54315 318.40777 111.25267 -1412.2899 -516.73701 0 59400 -516.74558 -516.74558 -9.5073959 -13.047808 -14.080501 -1.3938788 -516.74558 0 59500 -516.74604 -516.74604 4.1760733 24.1683 -9.6181263 -2.0219541 -516.74604 0 59600 -516.74606 -516.74606 -0.25290454 -0.60971694 -0.14275634 -0.0062403506 -516.74606 0 59700 -516.74606 -516.74606 -0.008245641 -0.016777536 0.030682228 -0.038641615 -516.74606 0 59800 -516.74606 -516.74606 0.00011260735 -0.00027945722 0.00028002306 0.00033725621 -516.74606 0 59900 -516.74606 -516.74606 2.6630654e-05 -1.7680222e-05 -0.00012171975 0.00021929193 -516.74606 0 59976 -516.74606 -516.74606 1.5967471e-05 1.314927e-05 1.0463965e-05 2.4289177e-05 -516.74606 0 Loop time of 0.542273 on 1 procs for 638 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 = -516.737005 -516.74606211 -516.74606211 Force two-norm initial, final = 1.21163 2.35113e-08 Force max component initial, final = 1.12094 1.92817e-08 Final line search alpha, max atom move = 1 1.92817e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42611 | 0.42611 | 0.42611 | 0.0 | 78.58 Neigh | 0.028962 | 0.028962 | 0.028962 | 0.0 | 5.34 Comm | 0.032084 | 0.032084 | 0.032084 | 0.0 | 5.92 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.13 Other | | 0.05426 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 59976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59976 -516.87521 -516.87521 -435.60852 -168.30351 198.99532 -1337.5174 -516.87521 0 60000 -516.88152 -516.88152 -215.9828 -151.79981 -86.859825 -409.28877 -516.88152 0 60100 -516.88246 -516.88246 -5.6524638 1.7007105 -2.3534343 -16.304668 -516.88246 0 60200 -516.88246 -516.88246 -2.3187474 -4.8737042 -0.92016658 -1.1623712 -516.88246 0 60300 -516.88246 -516.88246 -0.74429149 -0.12204084 -0.42496599 -1.6858677 -516.88246 0 60400 -516.88246 -516.88246 0.3149635 0.35145374 0.067962672 0.5254741 -516.88246 0 60500 -516.88246 -516.88246 0.059452023 0.17458145 -0.078210869 0.081985484 -516.88246 0 60600 -516.88246 -516.88246 0.0018735233 0.0041392719 0.0011244341 0.00035686401 -516.88246 0 60700 -516.88246 -516.88246 5.3569382e-06 0.00011420695 -0.0001563919 5.8255762e-05 -516.88246 0 60800 -516.88246 -516.88246 -1.9080994e-09 -1.4582881e-08 1.9436591e-08 -1.0578007e-08 -516.88246 0 60861 -516.88246 -516.88246 -2.0652125e-11 -5.1699703e-09 3.6099437e-09 1.4980702e-09 -516.88246 0 Loop time of 0.918035 on 1 procs for 885 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 = -516.875211972 -516.882463179 -516.882463179 Force two-norm initial, final = 1.13913 7.54137e-12 Force max component initial, final = 1.06114 4.10028e-12 Final line search alpha, max atom move = 1 4.10028e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70636 | 0.70636 | 0.70636 | 0.0 | 76.94 Neigh | 0.043198 | 0.043198 | 0.043198 | 0.0 | 4.71 Comm | 0.050388 | 0.050388 | 0.050388 | 0.0 | 5.49 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.09 Other | | 0.1171 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 89 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 : 60861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60861 -517.0118 -517.0118 -434.94061 -433.42686 270.47797 -1141.8729 -517.0118 0 60900 -517.01619 -517.01619 27.505006 -80.975605 113.261 50.229623 -517.01619 0 61000 -517.01655 -517.01655 2.5955245 2.7122186 1.7167693 3.3575855 -517.01655 0 61100 -517.01656 -517.01656 0.51815735 1.522895 0.89946441 -0.86788741 -517.01656 0 61200 -517.01656 -517.01656 0.30489499 1.2031151 -0.88458041 0.59615027 -517.01656 0 61300 -517.01656 -517.01656 0.00080126164 -0.007113119 -0.015722568 0.025239472 -517.01656 0 61400 -517.01656 -517.01656 -3.7435536e-07 -1.4908569e-06 -4.2813483e-06 4.6491392e-06 -517.01656 0 61500 -517.01656 -517.01656 1.0824244e-07 3.7788624e-06 -3.9883797e-06 5.3424467e-07 -517.01656 0 61600 -517.01656 -517.01656 1.7625158e-09 9.7879546e-09 1.8339584e-08 -2.2839992e-08 -517.01656 0 61622 -517.01656 -517.01656 -1.2119764e-08 -1.747642e-08 1.0443902e-08 -2.9326774e-08 -517.01656 0 Loop time of 0.453211 on 1 procs for 761 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.01179893 -517.016555755 -517.016555755 Force two-norm initial, final = 1.03899 2.91068e-11 Force max component initial, final = 0.905578 2.32597e-11 Final line search alpha, max atom move = 1 2.32597e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3645 | 0.3645 | 0.3645 | 0.0 | 80.43 Neigh | 0.02107 | 0.02107 | 0.02107 | 0.0 | 4.65 Comm | 0.016733 | 0.016733 | 0.016733 | 0.0 | 3.69 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.15 Other | | 0.05008 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 61622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61622 -517.12448 -517.12448 -436.59165 -708.85466 321.74474 -922.66504 -517.12448 0 61700 -517.12733 -517.12733 -47.518531 -9.367908 -30.253243 -102.93444 -517.12733 0 61800 -517.12736 -517.12736 1.1013912 1.1823865 0.90873432 1.2130527 -517.12736 0 61900 -517.12737 -517.12737 -0.27421633 -0.41492875 -0.20165116 -0.20606908 -517.12737 0 62000 -517.12737 -517.12737 -0.001285704 -0.0020931132 -0.0021914511 0.0004274522 -517.12737 0 62100 -517.12737 -517.12737 -0.00077132252 -0.0011288849 0.0020772088 -0.0032622915 -517.12737 0 62200 -517.12737 -517.12737 -3.5347456e-05 -3.8382405e-05 -2.9421981e-05 -3.8237981e-05 -517.12737 0 62300 -517.12737 -517.12737 -7.3939458e-05 -2.7987665e-05 -9.9630467e-05 -9.4200243e-05 -517.12737 0 62400 -517.12737 -517.12737 3.6049657e-08 3.1822061e-07 -3.2968472e-07 1.1961308e-07 -517.12737 0 62500 -517.12737 -517.12737 4.3826983e-08 1.0793712e-08 3.4611442e-08 8.6075794e-08 -517.12737 0 62541 -517.12737 -517.12737 6.1855368e-09 7.1171988e-09 4.9237039e-09 6.5157076e-09 -517.12737 0 Loop time of 0.605256 on 1 procs for 919 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.124483926 -517.127365201 -517.127365201 Force two-norm initial, final = 0.988605 1.02679e-11 Force max component initial, final = 0.731519 5.6426e-12 Final line search alpha, max atom move = 1 5.6426e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47868 | 0.47868 | 0.47868 | 0.0 | 79.09 Neigh | 0.01936 | 0.01936 | 0.01936 | 0.0 | 3.20 Comm | 0.019474 | 0.019474 | 0.019474 | 0.0 | 3.22 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.15 Other | | 0.08669 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 62541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62541 -517.1961 -517.1961 -453.7774 -1045.3464 378.01289 -693.99871 -517.1961 0 62600 -517.19772 -517.19772 3.4557543 2.1749273 2.1745004 6.0178351 -517.19772 0 62700 -517.19776 -517.19776 -0.71039599 -0.31164753 -1.1068285 -0.71271189 -517.19776 0 62800 -517.19776 -517.19776 0.6996845 0.86126338 -2.0478717 3.2856619 -517.19776 0 62900 -517.19776 -517.19776 -0.0013550821 -0.0048683259 -0.0069334997 0.0077365794 -517.19776 0 63000 -517.19776 -517.19776 7.4506084e-05 7.586047e-05 0.00032699788 -0.00017934009 -517.19776 0 63100 -517.19776 -517.19776 3.8062833e-05 5.3266257e-05 3.8320056e-05 2.2602184e-05 -517.19776 0 63200 -517.19776 -517.19776 -3.6383902e-08 -1.5758176e-08 -5.5471977e-08 -3.7921552e-08 -517.19776 0 63228 -517.19776 -517.19776 1.1410886e-09 -2.444432e-08 -2.6649047e-08 5.4516634e-08 -517.19776 0 Loop time of 0.634365 on 1 procs for 687 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 = -517.196098582 -517.197756081 -517.197756081 Force two-norm initial, final = 1.05484 5.97175e-11 Force max component initial, final = 0.828584 4.32091e-11 Final line search alpha, max atom move = 1 4.32091e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50464 | 0.50464 | 0.50464 | 0.0 | 79.55 Neigh | 0.017256 | 0.017256 | 0.017256 | 0.0 | 2.72 Comm | 0.014605 | 0.014605 | 0.014605 | 0.0 | 2.30 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.10 Other | | 0.09712 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63228 -517.21906 -517.21906 -194.91417 -823.02819 507.16276 -268.87707 -517.21906 0 63300 -517.21943 -517.21943 -3.6138612 -8.2245971 -2.676222 0.059235449 -517.21943 0 63400 -517.21943 -517.21943 -0.024283059 -0.17106256 -0.26038854 0.35860192 -517.21943 0 63500 -517.21943 -517.21943 0.071955442 -0.034155351 0.13856313 0.11145855 -517.21943 0 63600 -517.21943 -517.21943 -0.041342267 0.19182106 -0.093092553 -0.22275531 -517.21943 0 63700 -517.21943 -517.21943 -0.0029155809 -0.0014938392 -0.0044988672 -0.0027540362 -517.21943 0 63718 -517.21943 -517.21943 5.1573458e-07 -1.9093758e-05 -4.6575671e-05 6.7216632e-05 -517.21943 0 Loop time of 0.555505 on 1 procs for 490 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 = -517.219057984 -517.219429592 -517.219429592 Force two-norm initial, final = 0.798004 1.04625e-07 Force max component initial, final = 0.652213 5.3264e-08 Final line search alpha, max atom move = 1 5.3264e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44834 | 0.44834 | 0.44834 | 0.0 | 80.71 Neigh | 0.017547 | 0.017547 | 0.017547 | 0.0 | 3.16 Comm | 0.025834 | 0.025834 | 0.025834 | 0.0 | 4.65 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.09 Other | | 0.06321 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 63718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63718 -517.19705 -517.19705 206.70535 97.742642 236.6791 285.69429 -517.19705 0 63800 -517.19727 -517.19727 -1.4857191 -0.34431544 -1.1044242 -3.0084177 -517.19727 0 63900 -517.19728 -517.19728 -0.084690771 0.26674819 -0.84430178 0.32348127 -517.19728 0 64000 -517.19728 -517.19728 -0.11588904 -0.048011308 -0.24342519 -0.056230615 -517.19728 0 64100 -517.19728 -517.19728 0.071958038 0.10124165 0.049455915 0.06517655 -517.19728 0 64127 -517.19728 -517.19728 -0.019108371 -0.032373501 -0.017765692 -0.0071859213 -517.19728 0 Loop time of 0.504861 on 1 procs for 409 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 = -517.197054207 -517.197276984 -517.197276984 Force two-norm initial, final = 0.312003 2.99252e-05 Force max component initial, final = 0.226377 2.56549e-05 Final line search alpha, max atom move = 1 2.56549e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3963 | 0.3963 | 0.3963 | 0.0 | 78.50 Neigh | 0.021706 | 0.021706 | 0.021706 | 0.0 | 4.30 Comm | 0.025436 | 0.025436 | 0.025436 | 0.0 | 5.04 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.008806 | 0.008806 | 0.008806 | 0.0 | 1.74 Other | | 0.05253 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 64127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64127 -517.17165 -517.17165 197.76547 -374.06033 704.54206 262.81468 -517.17165 0 64200 -517.17197 -517.17197 0.53140637 2.3144396 -0.02320913 -0.69701138 -517.17197 0 64300 -517.17197 -517.17197 -1.9160688 -2.885135 -1.3365498 -1.5265216 -517.17197 0 64400 -517.17197 -517.17197 0.095884414 0.13998557 -0.055262457 0.20293013 -517.17197 0 64500 -517.17197 -517.17197 -0.42570741 -0.68442708 -0.12148277 -0.47121238 -517.17197 0 64600 -517.17197 -517.17197 -0.009056291 -0.0079879811 -0.0055665478 -0.013614344 -517.17197 0 64700 -517.17197 -517.17197 -0.0028332348 -0.0019792292 -0.0025000125 -0.0040204628 -517.17197 0 64800 -517.17197 -517.17197 -0.00046324335 0.00072334443 -0.0019144883 -0.00019858622 -517.17197 0 64900 -517.17197 -517.17197 -0.00082159003 -0.0010714822 -0.00093091048 -0.00046237746 -517.17197 0 64923 -517.17197 -517.17197 -7.6331963e-06 5.2818085e-07 5.4327109e-07 -2.3971041e-05 -517.17197 0 Loop time of 0.795113 on 1 procs for 796 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 = -517.171648058 -517.171974013 -517.171974013 Force two-norm initial, final = 0.669459 3.77728e-08 Force max component initial, final = 0.558319 1.89969e-08 Final line search alpha, max atom move = 1 1.89969e-08 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60908 | 0.60908 | 0.60908 | 0.0 | 76.60 Neigh | 0.0066462 | 0.0066462 | 0.0066462 | 0.0 | 0.84 Comm | 0.033943 | 0.033943 | 0.033943 | 0.0 | 4.27 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.09 Other | | 0.1446 | | | 18.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 64923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64923 -517.10852 -517.10852 368.05642 -287.56008 716.77572 674.95361 -517.10852 0 65000 -517.10977 -517.10977 18.481824 47.772432 28.986717 -21.313676 -517.10977 0 65100 -517.10979 -517.10979 0.82847455 1.200366 0.78890329 0.49615433 -517.10979 0 65200 -517.10979 -517.10979 0.1309245 0.30231092 -0.053646564 0.14410915 -517.10979 0 65300 -517.10979 -517.10979 0.023482759 -0.024288464 0.0553216 0.039415141 -517.10979 0 65400 -517.10979 -517.10979 4.133306e-05 0.00181997 0.00016103605 -0.0018570069 -517.10979 0 65500 -517.10979 -517.10979 1.0946717e-06 -6.5518959e-07 1.2311439e-06 2.7080607e-06 -517.10979 0 65600 -517.10979 -517.10979 1.0013226e-08 -8.9945251e-10 8.1150311e-08 -5.021118e-08 -517.10979 0 65635 -517.10979 -517.10979 -5.0418339e-08 -5.6771252e-08 1.2157906e-08 -1.0664167e-07 -517.10979 0 Loop time of 0.694282 on 1 procs for 712 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 = -517.108518928 -517.109785621 -517.109785621 Force two-norm initial, final = 0.828349 9.64651e-11 Force max component initial, final = 0.568072 8.45194e-11 Final line search alpha, max atom move = 1 8.45194e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52319 | 0.52319 | 0.52319 | 0.0 | 75.36 Neigh | 0.044847 | 0.044847 | 0.044847 | 0.0 | 6.46 Comm | 0.034732 | 0.034732 | 0.034732 | 0.0 | 5.00 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.09 Other | | 0.09076 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65635 -517.0181 -517.0181 543.93869 -124.05464 743.85288 1012.0178 -517.0181 0 65700 -517.0208 -517.0208 -43.302111 -95.709379 2.1558382 -36.352791 -517.0208 0 65800 -517.02088 -517.02088 1.5680449 3.8885987 3.2322491 -2.4167132 -517.02088 0 65900 -517.02088 -517.02088 -1.0364597 -1.7954472 0.7870192 -2.1009513 -517.02088 0 66000 -517.02088 -517.02088 -0.49980148 -1.7956481 1.4197554 -1.1235117 -517.02088 0 66100 -517.02088 -517.02088 -0.0064538121 -0.0094555815 -0.0037511379 -0.0061547167 -517.02088 0 66114 -517.02088 -517.02088 0.00079928443 0.0055721779 0.0067887852 -0.0099631098 -517.02088 0 Loop time of 0.500084 on 1 procs for 479 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 = -517.018101348 -517.020880035 -517.020880035 Force two-norm initial, final = 1.02864 2.11042e-05 Force max component initial, final = 0.802214 7.89796e-06 Final line search alpha, max atom move = 1 7.89796e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38177 | 0.38177 | 0.38177 | 0.0 | 76.34 Neigh | 0.036514 | 0.036514 | 0.036514 | 0.0 | 7.30 Comm | 0.010363 | 0.010363 | 0.010363 | 0.0 | 2.07 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.08 Other | | 0.07094 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 66114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66114 -516.91496 -516.91496 648.61083 32.462897 666.23437 1247.1352 -516.91496 0 66200 -516.91935 -516.91935 40.379197 -30.614266 156.12288 -4.3710235 -516.91935 0 66300 -516.91941 -516.91941 -4.431439 -4.7428401 -10.404087 1.8526102 -516.91941 0 66400 -516.91941 -516.91941 0.0081154084 -0.36542484 0.2990929 0.090678174 -516.91941 0 66500 -516.91941 -516.91941 -0.026607438 0.10123767 -0.10691428 -0.074145697 -516.91941 0 66600 -516.91941 -516.91941 0.0027804173 0.018710495 -0.0027283558 -0.0076408871 -516.91941 0 66700 -516.91941 -516.91941 7.5115708e-05 0.00014036111 7.5296422e-05 9.6895896e-06 -516.91941 0 66800 -516.91941 -516.91941 4.9724723e-08 5.853147e-07 1.3434152e-08 -4.4957468e-07 -516.91941 0 66864 -516.91941 -516.91941 -5.9640236e-09 1.6371067e-07 3.8111099e-08 -2.1971384e-07 -516.91941 0 Loop time of 0.802792 on 1 procs for 750 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.914958545 -516.919409484 -516.919409484 Force two-norm initial, final = 1.15999 2.36028e-10 Force max component initial, final = 0.988878 1.74226e-10 Final line search alpha, max atom move = 1 1.74226e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58162 | 0.58162 | 0.58162 | 0.0 | 72.45 Neigh | 0.058157 | 0.058157 | 0.058157 | 0.0 | 7.24 Comm | 0.032343 | 0.032343 | 0.032343 | 0.0 | 4.03 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.09 Other | | 0.1298 | | | 16.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 66864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66864 -516.81707 -516.81707 789.24489 327.97322 566.26294 1473.4985 -516.81707 0 66900 -516.82346 -516.82346 -30.824347 -104.70347 129.35151 -117.12107 -516.82346 0 67000 -516.82398 -516.82398 -5.1751017 -1.2780122 -21.762901 7.5156077 -516.82398 0 67100 -516.82399 -516.82399 -0.96408044 0.77628351 -2.1573973 -1.5111275 -516.82399 0 67200 -516.82399 -516.82399 0.29258814 -0.51537673 0.3920366 1.0011045 -516.82399 0 67253 -516.82399 -516.82399 -0.00021614801 0.002653613 -0.00054291143 -0.0027591456 -516.82399 0 Loop time of 0.303973 on 1 procs for 389 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.817074286 -516.823989922 -516.823989922 Force two-norm initial, final = 1.32731 6.57322e-06 Force max component initial, final = 1.16881 2.18888e-06 Final line search alpha, max atom move = 1 2.18888e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19955 | 0.19955 | 0.19955 | 0.0 | 65.65 Neigh | 0.056274 | 0.056274 | 0.056274 | 0.0 | 18.51 Comm | 0.024868 | 0.024868 | 0.024868 | 0.0 | 8.18 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.11 Other | | 0.02287 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 67253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67253 -516.74534 -516.74534 992.31258 778.50533 484.67268 1713.7597 -516.74534 0 67300 -516.75581 -516.75581 -135.10943 -125.24113 12.313611 -292.40076 -516.75581 0 67400 -516.75631 -516.75631 -24.365946 -36.688382 1.0982967 -37.507753 -516.75631 0 67500 -516.75633 -516.75633 1.9344712 1.7931393 3.5643776 0.44589674 -516.75633 0 67600 -516.75633 -516.75633 0.61775095 -0.39911168 0.75255887 1.4998057 -516.75633 0 67700 -516.75633 -516.75633 0.01350986 0.017410323 0.029958978 -0.0068397208 -516.75633 0 67704 -516.75633 -516.75633 0.016979067 0.012024093 0.02823559 0.010677518 -516.75633 0 Loop time of 0.252012 on 1 procs for 451 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 = -516.745343749 -516.756334542 -516.756334542 Force two-norm initial, final = 1.59891 4.1026e-05 Force max component initial, final = 1.36011 2.24277e-05 Final line search alpha, max atom move = 1 2.24277e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18037 | 0.18037 | 0.18037 | 0.0 | 71.57 Neigh | 0.032336 | 0.032336 | 0.032336 | 0.0 | 12.83 Comm | 0.010938 | 0.010938 | 0.010938 | 0.0 | 4.34 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.03 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.16 Other | | 0.02789 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 Neighbor list builds = 109 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67704 -516.71754 -516.71754 792.00742 739.03413 330.71006 1306.2781 -516.71754 0 67800 -516.7241 -516.7241 -30.313925 7.2488555 -88.329305 -9.8613248 -516.7241 0 67900 -516.72417 -516.72417 1.4618656 11.477282 -1.2330649 -5.8586202 -516.72417 0 68000 -516.72417 -516.72417 -1.7784041 -2.4103817 3.2140768 -6.1389073 -516.72417 0 68100 -516.72417 -516.72417 0.00029528124 -0.17461276 0.0124457 0.1630529 -516.72417 0 68200 -516.72417 -516.72417 0.086282433 -0.023163621 -0.081024295 0.36303521 -516.72417 0 68300 -516.72417 -516.72417 0.0034527928 0.0065544779 0.0023014302 0.0015024704 -516.72417 0 68400 -516.72417 -516.72417 0.0060235058 0.026882287 -0.0020931891 -0.0067185807 -516.72417 0 68500 -516.72417 -516.72417 -0.0010529173 -0.0011742126 -0.00046581115 -0.0015187281 -516.72417 0 68526 -516.72417 -516.72417 -0.00028690853 0.00066472692 -0.00031482441 -0.0012106281 -516.72417 0 Loop time of 0.462291 on 1 procs for 822 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.717535928 -516.724171356 -516.724171356 Force two-norm initial, final = 1.26164 1.12954e-06 Force max component initial, final = 1.0375 9.61737e-07 Final line search alpha, max atom move = 1 9.61737e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35301 | 0.35301 | 0.35301 | 0.0 | 76.36 Neigh | 0.03335 | 0.03335 | 0.03335 | 0.0 | 7.21 Comm | 0.021082 | 0.021082 | 0.021082 | 0.0 | 4.56 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.05 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.16 Other | | 0.05387 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68526 -516.71241 -516.71241 350.03564 326.83517 154.00851 569.26325 -516.71241 0 68600 -516.71361 -516.71361 0.15686798 6.7703869 -3.4621532 -2.8376297 -516.71361 0 68700 -516.71364 -516.71364 -0.37418545 0.73870541 -0.51766639 -1.3435954 -516.71364 0 68800 -516.71364 -516.71364 0.013913054 -0.040258828 -0.051355812 0.1333538 -516.71364 0 68900 -516.71364 -516.71364 -0.00019251531 -0.002120289 -0.0034221732 0.0049649163 -516.71364 0 69000 -516.71364 -516.71364 -1.1483266e-06 -1.1329011e-06 -1.1654336e-06 -1.1466452e-06 -516.71364 0 69096 -516.71364 -516.71364 4.1277888e-10 -1.3231848e-09 -6.079401e-09 8.6409224e-09 -516.71364 0 Loop time of 0.294539 on 1 procs for 570 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 = -516.712407608 -516.713638676 -516.713638676 Force two-norm initial, final = 0.551955 9.05439e-12 Force max component initial, final = 0.452415 6.86794e-12 Final line search alpha, max atom move = 1 6.86794e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22904 | 0.22904 | 0.22904 | 0.0 | 77.76 Neigh | 0.016174 | 0.016174 | 0.016174 | 0.0 | 5.49 Comm | 0.01186 | 0.01186 | 0.01186 | 0.0 | 4.03 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.17 Other | | 0.03688 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 69096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69096 -516.71833 -516.71833 -152.46583 -178.97396 -89.20044 -189.22309 -516.71833 0 69100 -516.71846 -516.71846 -164.7056 75.411312 -154.70412 -414.824 -516.71846 0 69200 -516.71855 -516.71855 0.15706591 -0.27546023 -0.14547193 0.89212989 -516.71855 0 69300 -516.71855 -516.71855 -0.25994998 -0.15054813 -0.60450322 -0.024798578 -516.71855 0 69400 -516.71855 -516.71855 0.081445891 -0.16788373 0.29312787 0.11909353 -516.71855 0 69500 -516.71855 -516.71855 0.11950045 0.13055808 -0.014299421 0.24224268 -516.71855 0 69600 -516.71855 -516.71855 0.027751614 0.012020163 -0.0060008681 0.077235546 -516.71855 0 69700 -516.71855 -516.71855 -0.027865824 -0.025772995 -0.0092120756 -0.048612402 -516.71855 0 69800 -516.71855 -516.71855 -0.0050501982 0.031963641 -0.0017953559 -0.04531888 -516.71855 0 69900 -516.71855 -516.71855 0.0063961826 0.013166273 0.00453748 0.0014847953 -516.71855 0 70000 -516.71855 -516.71855 0.0061601826 0.0010999472 0.0080421108 0.0093384897 -516.71855 0 70100 -516.71855 -516.71855 0.0015663971 0.0010207449 0.0025929436 0.0010855027 -516.71855 0 70185 -516.71855 -516.71855 -1.4965027e-05 -8.3526791e-06 -6.6580268e-05 3.0037866e-05 -516.71855 0 Loop time of 0.554304 on 1 procs for 1089 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.718328231 -516.718552481 -516.718552481 Force two-norm initial, final = 0.227728 1.50767e-07 Force max component initial, final = 0.150425 5.29223e-08 Final line search alpha, max atom move = 1 5.29223e-08 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4416 | 0.4416 | 0.4416 | 0.0 | 79.67 Neigh | 0.014404 | 0.014404 | 0.014404 | 0.0 | 2.60 Comm | 0.021879 | 0.021879 | 0.021879 | 0.0 | 3.95 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.03 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.18 Other | | 0.07522 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 70185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70185 -516.73719 -516.73719 -598.98406 -644.18571 -291.39758 -861.3689 -516.73719 0 70200 -516.74018 -516.74018 -95.612188 -202.27175 -38.324287 -46.240524 -516.74018 0 70300 -516.74068 -516.74068 -1.6851039 -6.2744509 -2.6349731 3.8541122 -516.74068 0 70400 -516.7407 -516.7407 0.44005529 -0.0099749305 0.78355842 0.54658239 -516.7407 0 70500 -516.7407 -516.7407 0.3635914 -0.28318551 0.62037726 0.75358244 -516.7407 0 70600 -516.7407 -516.7407 0.043092364 0.036795257 0.046414401 0.046067432 -516.7407 0 70700 -516.7407 -516.7407 -2.9795918e-05 0.00060180658 -0.00037790131 -0.00031329302 -516.7407 0 70800 -516.7407 -516.7407 -4.9944001e-07 -6.9805737e-06 5.7689399e-06 -2.8668626e-07 -516.7407 0 70900 -516.7407 -516.7407 3.4283406e-07 2.6951917e-07 5.2202967e-07 2.3695335e-07 -516.7407 0 71000 -516.7407 -516.7407 3.8388121e-08 3.3343943e-08 3.3746321e-08 4.80741e-08 -516.7407 0 71061 -516.7407 -516.7407 -1.0502051e-08 -1.1740528e-08 -3.9953747e-09 -1.5770251e-08 -516.7407 0 Loop time of 0.44626 on 1 procs for 876 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 = -516.737185392 -516.740703942 -516.740703942 Force two-norm initial, final = 0.91802 1.62759e-11 Force max component initial, final = 0.684673 1.25327e-11 Final line search alpha, max atom move = 1 1.25327e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35261 | 0.35261 | 0.35261 | 0.0 | 79.01 Neigh | 0.021514 | 0.021514 | 0.021514 | 0.0 | 4.82 Comm | 0.017739 | 0.017739 | 0.017739 | 0.0 | 3.97 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.17 Other | | 0.05349 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9451 Ave neighs/atom = 81.4741 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 : 71061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71061 -516.78156 -516.78156 -886.02367 -857.73046 -473.33132 -1327.0092 -516.78156 0 71100 -516.78964 -516.78964 -63.525742 -98.930403 -102.21098 10.564154 -516.78964 0 71200 -516.79013 -516.79013 6.4670567 -16.448864 20.669827 15.180208 -516.79013 0 71300 -516.79013 -516.79013 4.2242582 9.8582049 1.6040802 1.2104894 -516.79013 0 71400 -516.79013 -516.79013 -0.22460826 -0.94937527 0.19747487 0.07807563 -516.79013 0 71500 -516.79013 -516.79013 -0.23659476 -0.33386722 0.14769579 -0.52361285 -516.79013 0 71600 -516.79013 -516.79013 -0.00026271437 -0.015660753 0.026544824 -0.011672214 -516.79013 0 71700 -516.79013 -516.79013 0.013146849 0.046019055 -0.0041765779 -0.0024019306 -516.79013 0 71800 -516.79013 -516.79013 -0.0004754113 -0.0054558876 0.0081303541 -0.0041007003 -516.79013 0 71844 -516.79013 -516.79013 0.00011847555 0.00012727972 0.00010997545 0.00011817148 -516.79013 0 Loop time of 0.424738 on 1 procs for 783 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.781563635 -516.790131695 -516.790131695 Force two-norm initial, final = 1.36204 1.64705e-07 Force max component initial, final = 1.05432 1.01091e-07 Final line search alpha, max atom move = 1 1.01091e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33339 | 0.33339 | 0.33339 | 0.0 | 78.49 Neigh | 0.021211 | 0.021211 | 0.021211 | 0.0 | 4.99 Comm | 0.017351 | 0.017351 | 0.017351 | 0.0 | 4.09 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.18 Other | | 0.05189 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71844 -516.86396 -516.86396 -852.05885 -590.76328 -594.04549 -1371.3678 -516.86396 0 71900 -516.87154 -516.87154 23.978901 39.571526 -5.0392459 37.404423 -516.87154 0 72000 -516.87181 -516.87181 26.176631 51.930358 8.8203197 17.779216 -516.87181 0 72100 -516.87183 -516.87183 -0.29212482 -0.83654734 -2.0478065 2.0079794 -516.87183 0 72200 -516.87183 -516.87183 0.068572615 -0.58789239 1.1751788 -0.3815686 -516.87183 0 72300 -516.87183 -516.87183 0.10494247 0.14006473 0.0012234632 0.17353922 -516.87183 0 72400 -516.87183 -516.87183 0.021654837 0.0093941948 0.032230589 0.023339728 -516.87183 0 72500 -516.87183 -516.87183 0.095188669 0.13130098 0.15504269 -0.00077766303 -516.87183 0 72507 -516.87183 -516.87183 -0.047929335 -0.023744002 -0.11783772 -0.0022062793 -516.87183 0 Loop time of 0.362476 on 1 procs for 663 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.863958617 -516.871829136 -516.871829136 Force two-norm initial, final = 1.33012 9.89683e-05 Force max component initial, final = 1.08883 9.35056e-05 Final line search alpha, max atom move = 1 9.35056e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26526 | 0.26526 | 0.26526 | 0.0 | 73.18 Neigh | 0.032191 | 0.032191 | 0.032191 | 0.0 | 8.88 Comm | 0.014462 | 0.014462 | 0.014462 | 0.0 | 3.99 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.04 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.16 Other | | 0.04986 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 72507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72507 -516.96196 -516.96196 -680.80508 -220.88149 -671.15675 -1150.377 -516.96196 0 72600 -516.96694 -516.96694 2.4702551 -4.7647075 25.139128 -12.963655 -516.96694 0 72700 -516.96698 -516.96698 0.54612255 0.061252199 -0.47967879 2.0567942 -516.96698 0 72800 -516.96698 -516.96698 0.067456829 0.26772589 -0.11428508 0.048929677 -516.96698 0 72900 -516.96698 -516.96698 -0.21799311 -0.37239637 -0.28903708 0.0074541039 -516.96698 0 73000 -516.96698 -516.96698 -0.009643676 -0.01587309 -0.0062844227 -0.0067735151 -516.96698 0 73100 -516.96698 -516.96698 -1.6744345e-05 -2.7105057e-06 -4.7801553e-05 2.7902461e-07 -516.96698 0 73200 -516.96698 -516.96698 -8.5382019e-07 3.6457653e-06 -2.8770434e-06 -3.3301825e-06 -516.96698 0 73204 -516.96698 -516.96698 -4.2925159e-06 -6.2280703e-06 -2.6603383e-06 -3.9891392e-06 -516.96698 0 Loop time of 0.40221 on 1 procs for 697 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.961958056 -516.966978919 -516.966978919 Force two-norm initial, final = 1.11594 6.2433e-09 Force max component initial, final = 0.912831 4.93984e-09 Final line search alpha, max atom move = 1 4.93984e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3133 | 0.3133 | 0.3133 | 0.0 | 77.89 Neigh | 0.024765 | 0.024765 | 0.024765 | 0.0 | 6.16 Comm | 0.015944 | 0.015944 | 0.015944 | 0.0 | 3.96 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.16 Other | | 0.0474 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 73204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73204 -517.05333 -517.05333 -557.81464 3.6600119 -738.26611 -938.83781 -517.05333 0 73300 -517.0565 -517.0565 -7.0783255 -14.579168 11.580594 -18.236403 -517.0565 0 73400 -517.05653 -517.05653 0.58486576 1.1535211 -2.2486789 2.849755 -517.05653 0 73500 -517.05653 -517.05653 -0.068020909 -0.058463424 -0.051577899 -0.094021404 -517.05653 0 73600 -517.05653 -517.05653 0.0026393962 0.00098057341 0.010291137 -0.0033535216 -517.05653 0 73613 -517.05653 -517.05653 0.0034427394 0.0040735569 -0.0031277635 0.0093824248 -517.05653 0 Loop time of 0.326172 on 1 procs for 409 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 = -517.053328018 -517.056527335 -517.056527335 Force two-norm initial, final = 0.980726 1.28686e-05 Force max component initial, final = 0.744654 7.4414e-06 Final line search alpha, max atom move = 1 7.4414e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24126 | 0.24126 | 0.24126 | 0.0 | 73.97 Neigh | 0.023836 | 0.023836 | 0.023836 | 0.0 | 7.31 Comm | 0.0097551 | 0.0097551 | 0.0097551 | 0.0 | 2.99 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.12 Other | | 0.05085 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9454 ave 9454 max 9454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9454 Ave neighs/atom = 81.5 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 : 73613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73613 -517.12345 -517.12345 -387.23486 212.47756 -716.32553 -657.8566 -517.12345 0 73700 -517.12503 -517.12503 -55.051435 -41.649615 -76.556817 -46.947874 -517.12503 0 73800 -517.12504 -517.12504 0.02540483 1.2600833 -0.60168455 -0.58218424 -517.12504 0 73900 -517.12504 -517.12504 -0.14510124 -0.1134058 0.032385713 -0.35428362 -517.12504 0 74000 -517.12504 -517.12504 0.013688495 0.020525319 0.0024598654 0.018080302 -517.12504 0 74100 -517.12504 -517.12504 7.9528115e-05 0.00025689329 -0.00048814708 0.00046983813 -517.12504 0 74200 -517.12504 -517.12504 7.9572708e-07 -5.3289323e-08 1.8258584e-06 6.1461221e-07 -517.12504 0 74300 -517.12504 -517.12504 -7.1540414e-09 -2.0944732e-08 8.1314468e-08 -8.183186e-08 -517.12504 0 74315 -517.12504 -517.12504 1.0936564e-09 -1.0379232e-09 7.0034148e-10 3.6185509e-09 -517.12504 0 Loop time of 0.482586 on 1 procs for 702 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.123454233 -517.125035923 -517.125035923 Force two-norm initial, final = 0.809064 5.00154e-12 Force max component initial, final = 0.567976 2.86908e-12 Final line search alpha, max atom move = 1 2.86908e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3763 | 0.3763 | 0.3763 | 0.0 | 77.98 Neigh | 0.019484 | 0.019484 | 0.019484 | 0.0 | 4.04 Comm | 0.01547 | 0.01547 | 0.01547 | 0.0 | 3.21 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0018797 | 0.0018797 | 0.0018797 | 0.0 | 0.39 Other | | 0.06933 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9444 ave 9444 max 9444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9444 Ave neighs/atom = 81.4138 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 : 74315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74315 -517.16079 -517.16079 -253.85501 316.77711 -707.33564 -371.00649 -517.16079 0 74400 -517.16136 -517.16136 -2.6435678 -4.3401557 -1.6436217 -1.9469261 -517.16136 0 74500 -517.16136 -517.16136 -1.0609183 0.047662393 -1.338539 -1.8918782 -517.16136 0 74600 -517.16136 -517.16136 -0.44649312 -0.83083522 -0.37895396 -0.12969019 -517.16136 0 74700 -517.16136 -517.16136 -0.22099827 -0.33594326 -0.20935083 -0.11770071 -517.16136 0 74800 -517.16136 -517.16136 0.002578987 0.0025272724 0.0015007997 0.0037088887 -517.16136 0 74900 -517.16136 -517.16136 3.8906442e-05 2.5364443e-05 6.5471888e-05 2.5882995e-05 -517.16136 0 75000 -517.16136 -517.16136 2.0791293e-07 3.9015965e-07 -2.3726341e-07 4.7084255e-07 -517.16136 0 75029 -517.16136 -517.16136 1.9896907e-08 1.9691417e-08 2.5004947e-08 1.4994358e-08 -517.16136 0 Loop time of 0.405331 on 1 procs for 714 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.160793793 -517.161362584 -517.161362584 Force two-norm initial, final = 0.688503 3.86606e-11 Force max component initial, final = 0.560722 1.98243e-11 Final line search alpha, max atom move = 1 1.98243e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33 | 0.33 | 0.33 | 0.0 | 81.42 Neigh | 0.013424 | 0.013424 | 0.013424 | 0.0 | 3.31 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 3.70 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.17 Other | | 0.04612 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9460 ave 9460 max 9460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9460 Ave neighs/atom = 81.5517 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 : 75029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75029 -517.15685 -517.15685 2.5952259 596.26585 -619.10289 30.622724 -517.15685 0 75100 -517.15699 -517.15699 0.53497522 0.62617754 0.32131908 0.65742902 -517.15699 0 75200 -517.15699 -517.15699 0.022750956 0.032261096 0.0074524253 0.028539347 -517.15699 0 75275 -517.15699 -517.15699 -0.0074923459 -0.0013479167 -0.014862148 -0.0062669732 -517.15699 0 Loop time of 0.137753 on 1 procs for 246 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 = -517.156853214 -517.15699329 -517.15699329 Force two-norm initial, final = 0.681766 1.51335e-05 Force max component initial, final = 0.490708 1.17833e-05 Final line search alpha, max atom move = 1 1.17833e-05 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11521 | 0.11521 | 0.11521 | 0.0 | 83.63 Neigh | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.34 Comm | 0.0049238 | 0.0049238 | 0.0049238 | 0.0 | 3.57 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.03 Modify | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.18 Other | | 0.01686 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 75275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75275 -517.10596 -517.10596 353.33367 993.01329 -451.79374 518.78145 -517.10596 0 75300 -517.10697 -517.10697 -64.868273 -24.907331 -42.765707 -126.93178 -517.10697 0 75400 -517.10707 -517.10707 1.4551907 1.4390138 1.4076279 1.5189306 -517.10707 0 75500 -517.10707 -517.10707 0.10664386 -0.12570965 0.91501695 -0.46937573 -517.10707 0 75600 -517.10707 -517.10707 0.0041218557 -0.0046963972 0.0032221064 0.013839858 -517.10707 0 75700 -517.10707 -517.10707 0.00067569482 0.0002175735 0.0010832487 0.00072626227 -517.10707 0 75800 -517.10707 -517.10707 1.0240356e-05 6.2809875e-06 1.534206e-05 9.0980197e-06 -517.10707 0 75900 -517.10707 -517.10707 -3.7155595e-08 -8.1854551e-08 -7.6507607e-08 4.6895375e-08 -517.10707 0 75963 -517.10707 -517.10707 -1.6840015e-09 -3.3028042e-09 6.226176e-10 -2.3718178e-09 -517.10707 0 Loop time of 0.347088 on 1 procs for 688 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 = -517.105963309 -517.107074783 -517.107074783 Force two-norm initial, final = 0.967719 4.87282e-12 Force max component initial, final = 0.787074 2.61743e-12 Final line search alpha, max atom move = 1 2.61743e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2825 | 0.2825 | 0.2825 | 0.0 | 81.39 Neigh | 0.0085661 | 0.0085661 | 0.0085661 | 0.0 | 2.47 Comm | 0.013275 | 0.013275 | 0.013275 | 0.0 | 3.82 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.17 Other | | 0.04202 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 75963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75963 -517.01268 -517.01268 416.74621 810.13695 -373.37848 813.48016 -517.01268 0 76000 -517.01502 -517.01502 11.449341 -10.933716 31.449194 13.832545 -517.01502 0 76100 -517.01517 -517.01517 -5.5259278 11.771931 -14.547484 -13.80223 -517.01517 0 76200 -517.01517 -517.01517 0.84206077 2.0160963 0.62803049 -0.11794452 -517.01517 0 76300 -517.01517 -517.01517 -0.0025176259 0.041357009 -0.067710053 0.018800166 -517.01517 0 76400 -517.01517 -517.01517 2.4760586e-05 -0.00013799682 1.5019706e-06 0.00021077661 -517.01517 0 76500 -517.01517 -517.01517 1.7433787e-06 1.8962646e-06 1.7712294e-06 1.562642e-06 -517.01517 0 76600 -517.01517 -517.01517 1.5325989e-08 4.3694446e-08 6.8772057e-08 -6.6488536e-08 -517.01517 0 76626 -517.01517 -517.01517 3.9544109e-08 4.7569644e-08 7.0332533e-08 7.3015047e-10 -517.01517 0 Loop time of 0.341166 on 1 procs for 663 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 = -517.012682492 -517.015172596 -517.015172596 Force two-norm initial, final = 0.982071 8.11783e-11 Force max component initial, final = 0.644904 5.57872e-11 Final line search alpha, max atom move = 1 5.57872e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26692 | 0.26692 | 0.26692 | 0.0 | 78.24 Neigh | 0.0198 | 0.0198 | 0.0198 | 0.0 | 5.80 Comm | 0.013719 | 0.013719 | 0.013719 | 0.0 | 4.02 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.16 Other | | 0.04007 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 76626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76626 -516.89194 -516.89194 404.23173 480.3601 -303.59879 1035.9339 -516.89194 0 76700 -516.89599 -516.89599 22.703776 27.938632 -17.96244 58.135136 -516.89599 0 76800 -516.89606 -516.89606 0.1128329 0.67796949 -0.16408236 -0.17538841 -516.89606 0 76900 -516.89607 -516.89607 0.32400325 0.27710442 0.25139906 0.44350627 -516.89607 0 77000 -516.89607 -516.89607 1.517233 2.5423377 0.93803449 1.0713269 -516.89607 0 77100 -516.89607 -516.89607 0.011617217 -0.045811413 0.085802541 -0.0051394779 -516.89607 0 77200 -516.89607 -516.89607 0.00059472491 0.00039592394 0.0012310482 0.00015720257 -516.89607 0 77300 -516.89607 -516.89607 2.9583859e-05 9.882836e-05 9.2212394e-05 -0.00010228918 -516.89607 0 77400 -516.89607 -516.89607 7.9852045e-09 -1.0853682e-07 1.9629277e-08 1.1286316e-07 -516.89607 0 77459 -516.89607 -516.89607 -1.4365592e-08 -7.5968058e-09 -1.9751766e-08 -1.5748203e-08 -516.89607 0 Loop time of 0.425175 on 1 procs for 833 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 = -516.891936301 -516.896066253 -516.896066253 Force two-norm initial, final = 0.9783 2.3024e-11 Force max component initial, final = 0.821477 1.56708e-11 Final line search alpha, max atom move = 1 1.56708e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3325 | 0.3325 | 0.3325 | 0.0 | 78.20 Neigh | 0.017 | 0.017 | 0.017 | 0.0 | 4.00 Comm | 0.016631 | 0.016631 | 0.016631 | 0.0 | 3.91 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.18 Other | | 0.05813 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 77459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77459 -516.76366 -516.76366 423.60699 251.99413 -226.3335 1245.1603 -516.76366 0 77500 -516.76963 -516.76963 -71.258902 -29.812783 -70.766434 -113.19749 -516.76963 0 77600 -516.76997 -516.76997 5.51813 4.6881761 14.274937 -2.4087234 -516.76997 0 77700 -516.76998 -516.76998 3.3688364 2.857121 7.9780547 -0.72866642 -516.76998 0 77800 -516.76998 -516.76998 -0.021512283 0.023512392 -0.011487553 -0.076561688 -516.76998 0 77900 -516.76998 -516.76998 0.12132831 0.038946934 0.19079757 0.13424043 -516.76998 0 78000 -516.76998 -516.76998 -0.043741165 -0.052106836 -0.046234193 -0.032882466 -516.76998 0 78100 -516.76998 -516.76998 -0.014026738 -0.045252877 0.013437165 -0.0102645 -516.76998 0 78200 -516.76998 -516.76998 0.0098786912 0.02540809 -0.002385017 0.0066130004 -516.76998 0 78300 -516.76998 -516.76998 1.1152841e-05 0.00013522845 -0.00014080166 3.9031732e-05 -516.76998 0 78400 -516.76998 -516.76998 -3.8303095e-06 -5.1312417e-06 -3.1593211e-06 -3.2003655e-06 -516.76998 0 78500 -516.76998 -516.76998 3.3521772e-08 3.4170453e-08 1.2890778e-08 5.3504086e-08 -516.76998 0 78519 -516.76998 -516.76998 -3.99951e-09 -8.2355631e-09 -1.862161e-09 -1.9008058e-09 -516.76998 0 Loop time of 0.632705 on 1 procs for 1060 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.763655067 -516.769977522 -516.769977522 Force two-norm initial, final = 1.07883 7.12284e-12 Force max component initial, final = 0.987693 6.53451e-12 Final line search alpha, max atom move = 1 6.53451e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4912 | 0.4912 | 0.4912 | 0.0 | 77.63 Neigh | 0.03196 | 0.03196 | 0.03196 | 0.0 | 5.05 Comm | 0.022862 | 0.022862 | 0.022862 | 0.0 | 3.61 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.03 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.16 Other | | 0.08548 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 78519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78519 -516.6467 -516.6467 307.05667 -217.56384 -151.04734 1289.7812 -516.6467 0 78600 -516.65393 -516.65393 -21.558729 -115.65567 37.420802 13.558682 -516.65393 0 78700 -516.65405 -516.65405 2.6369024 2.028556 2.3145898 3.5675613 -516.65405 0 78800 -516.65405 -516.65405 0.073787233 -1.1687447 0.90099237 0.48911401 -516.65405 0 78900 -516.65405 -516.65405 -0.77276581 -0.34678205 0.13094236 -2.1024577 -516.65405 0 79000 -516.65405 -516.65405 -0.47588631 -0.56511461 0.049951302 -0.91249563 -516.65405 0 79100 -516.65405 -516.65405 -0.14810101 -0.23885125 -0.17245564 -0.032996144 -516.65405 0 79200 -516.65405 -516.65405 -0.21980052 -0.46411368 -0.21171894 0.016431047 -516.65405 0 79300 -516.65405 -516.65405 0.014496089 -0.100505 0.00022948823 0.14376378 -516.65405 0 79400 -516.65405 -516.65405 0.00082809319 0.00068838757 0.0010821631 0.00071372888 -516.65405 0 79500 -516.65405 -516.65405 1.0406191e-05 4.6842419e-05 -5.2975093e-05 3.7351247e-05 -516.65405 0 79600 -516.65405 -516.65405 2.7344549e-08 5.0704715e-08 -6.1449815e-07 6.4582708e-07 -516.65405 0 79700 -516.65405 -516.65405 8.7320775e-09 1.2177309e-08 -5.2858027e-09 1.9304726e-08 -516.65405 0 79717 -516.65405 -516.65405 -4.6200629e-08 -6.4858137e-08 -2.5738825e-08 -4.8004926e-08 -516.65405 0 Loop time of 0.755206 on 1 procs for 1198 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.646699104 -516.654046791 -516.654046791 Force two-norm initial, final = 1.1047 6.74125e-11 Force max component initial, final = 1.02348 5.14884e-11 Final line search alpha, max atom move = 1 5.14884e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61423 | 0.61423 | 0.61423 | 0.0 | 81.33 Neigh | 0.025204 | 0.025204 | 0.025204 | 0.0 | 3.34 Comm | 0.024616 | 0.024616 | 0.024616 | 0.0 | 3.26 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.14 Other | | 0.08988 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79717 -516.55228 -516.55228 188.19439 -660.89553 -64.355533 1289.8342 -516.55228 0 79800 -516.56067 -516.56067 -110.99899 -109.84904 -155.51871 -67.629198 -516.56067 0 79900 -516.56078 -516.56078 -1.4191649 -0.79946011 -3.901537 0.44350244 -516.56078 0 80000 -516.56078 -516.56078 0.42615805 -0.012036957 0.54657505 0.74393607 -516.56078 0 80100 -516.56078 -516.56078 -0.16717856 -0.14795929 -0.26655672 -0.087019668 -516.56078 0 80200 -516.56078 -516.56078 -0.12646104 -0.1088778 -0.17073341 -0.099771896 -516.56078 0 80300 -516.56078 -516.56078 -0.0044228595 -0.0023088229 -0.006724962 -0.0042347935 -516.56078 0 80400 -516.56078 -516.56078 -0.00030448488 4.9698942e-05 -0.00033597733 -0.00062717625 -516.56078 0 80500 -516.56078 -516.56078 -1.2453717e-08 -1.9543426e-06 -2.5780071e-06 4.4949885e-06 -516.56078 0 80600 -516.56078 -516.56078 5.9885686e-08 7.5394251e-08 6.3593796e-08 4.066901e-08 -516.56078 0 80687 -516.56078 -516.56078 -8.9153415e-10 -1.9183813e-09 6.1069186e-09 -6.8631398e-09 -516.56078 0 Loop time of 0.545171 on 1 procs for 970 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 = -516.552284033 -516.560778185 -516.560778185 Force two-norm initial, final = 1.20903 8.39379e-12 Force max component initial, final = 1.0239 5.44744e-12 Final line search alpha, max atom move = 1 5.44744e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43939 | 0.43939 | 0.43939 | 0.0 | 80.60 Neigh | 0.024984 | 0.024984 | 0.024984 | 0.0 | 4.58 Comm | 0.02002 | 0.02002 | 0.02002 | 0.0 | 3.67 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.16 Other | | 0.05974 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 89 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 : 80687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80687 -516.49443 -516.49443 154.87242 -922.01432 18.047329 1368.5843 -516.49443 0 80700 -516.50167 -516.50167 -81.739965 94.88502 -277.30617 -62.798749 -516.50167 0 80800 -516.50501 -516.50501 -84.396429 -110.07804 -50.40149 -92.709756 -516.50501 0 80900 -516.50507 -516.50507 -1.7154571 -1.5427941 -0.96764745 -2.6359297 -516.50507 0 81000 -516.50507 -516.50507 -0.26154828 -0.12563232 -0.3719992 -0.28701331 -516.50507 0 81100 -516.50507 -516.50507 0.034350677 -0.23350464 0.53810675 -0.20155008 -516.50507 0 81131 -516.50507 -516.50507 -0.031099773 -0.044708705 -0.026499753 -0.022090862 -516.50507 0 Loop time of 0.300541 on 1 procs for 444 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.494433941 -516.505071278 -516.505071278 Force two-norm initial, final = 1.36408 4.63844e-05 Force max component initial, final = 1.08685 3.55335e-05 Final line search alpha, max atom move = 1 3.55335e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22712 | 0.22712 | 0.22712 | 0.0 | 75.57 Neigh | 0.032418 | 0.032418 | 0.032418 | 0.0 | 10.79 Comm | 0.011204 | 0.011204 | 0.011204 | 0.0 | 3.73 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.14 Other | | 0.02928 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81131 -516.48099 -516.48099 53.822014 -1060.0866 -11.406627 1232.9592 -516.48099 0 81200 -516.48863 -516.48863 6.4259245 -0.99878219 17.122603 3.1539523 -516.48863 0 81300 -516.48884 -516.48884 2.5765266 2.5225105 2.8377413 2.3693281 -516.48884 0 81400 -516.48885 -516.48885 0.021511274 0.65470038 -0.1298395 -0.46032705 -516.48885 0 81500 -516.48885 -516.48885 0.045763071 -0.28407444 0.25521054 0.16615312 -516.48885 0 81600 -516.48885 -516.48885 -0.11107211 -0.051700498 -0.079164171 -0.20235165 -516.48885 0 81700 -516.48885 -516.48885 -0.020220092 -0.0056011194 -0.0079165294 -0.047142627 -516.48885 0 81800 -516.48885 -516.48885 0.022567777 0.035752536 0.024630455 0.007320341 -516.48885 0 81900 -516.48885 -516.48885 0.00438507 0.0028099562 0.0021930766 0.0081521771 -516.48885 0 81936 -516.48885 -516.48885 0.00038088223 -0.0035876695 -0.0056959415 0.010426258 -516.48885 0 Loop time of 0.536973 on 1 procs for 805 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.48098896 -516.488846128 -516.488846128 Force two-norm initial, final = 1.33064 1.02736e-05 Force max component initial, final = 0.979668 8.28247e-06 Final line search alpha, max atom move = 1 8.28247e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45129 | 0.45129 | 0.45129 | 0.0 | 84.04 Neigh | 0.017567 | 0.017567 | 0.017567 | 0.0 | 3.27 Comm | 0.016517 | 0.016517 | 0.016517 | 0.0 | 3.08 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.18 Other | | 0.05048 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 81936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81936 -516.49973 -516.49973 -6.2957198 -742.03107 -122.40392 845.54783 -516.49973 0 82000 -516.50263 -516.50263 -6.5427437 -22.789715 -16.306756 19.46824 -516.50263 0 82100 -516.50277 -516.50277 -13.445699 -20.018262 -5.7531513 -14.565683 -516.50277 0 82200 -516.50277 -516.50277 1.3522448 -1.5907985 2.7259649 2.9215679 -516.50277 0 82300 -516.50277 -516.50277 -0.036420375 0.057749293 -0.22698701 0.059976587 -516.50277 0 82400 -516.50277 -516.50277 -0.11209714 -0.24669276 0.059016602 -0.14861526 -516.50277 0 82500 -516.50277 -516.50277 -0.07727074 -0.04134153 -0.07398967 -0.11648102 -516.50277 0 82600 -516.50277 -516.50277 -0.016917779 -0.013192932 -0.030907096 -0.0066533092 -516.50277 0 82700 -516.50277 -516.50277 0.00055883804 0.0012884231 0.0010762083 -0.00068811724 -516.50277 0 82800 -516.50277 -516.50277 1.840916e-05 2.5956439e-05 2.1619611e-05 7.6514296e-06 -516.50277 0 82853 -516.50277 -516.50277 -2.7177633e-08 -8.4726077e-09 -2.3190294e-08 -4.9869996e-08 -516.50277 0 Loop time of 0.491901 on 1 procs for 917 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 = -516.499726748 -516.502769706 -516.502769706 Force two-norm initial, final = 0.925431 7.77939e-11 Force max component initial, final = 0.672112 3.96325e-11 Final line search alpha, max atom move = 1 3.96325e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3984 | 0.3984 | 0.3984 | 0.0 | 80.99 Neigh | 0.021987 | 0.021987 | 0.021987 | 0.0 | 4.47 Comm | 0.018215 | 0.018215 | 0.018215 | 0.0 | 3.70 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.16 Other | | 0.05239 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 82853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82853 -516.53428 -516.53428 -147.33013 -674.56499 -206.50532 439.07991 -516.53428 0 82900 -516.535 -516.535 15.820124 47.458404 0.25060234 -0.2486328 -516.535 0 83000 -516.53504 -516.53504 0.78948997 0.70448158 2.0125738 -0.34858544 -516.53504 0 83100 -516.53504 -516.53504 0.91917987 0.276366 1.0060174 1.4751562 -516.53504 0 83200 -516.53504 -516.53504 -0.061902618 0.15119431 -0.29878383 -0.038118338 -516.53504 0 83300 -516.53504 -516.53504 0.027073793 0.0062417737 -0.0031725128 0.078152118 -516.53504 0 83365 -516.53504 -516.53504 -0.007416602 -0.0045627195 -0.0036987247 -0.013988362 -516.53504 0 Loop time of 0.275232 on 1 procs for 512 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 = -516.534281387 -516.535037508 -516.535037508 Force two-norm initial, final = 0.67067 1.24105e-05 Force max component initial, final = 0.536287 1.11184e-05 Final line search alpha, max atom move = 1 1.11184e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21628 | 0.21628 | 0.21628 | 0.0 | 78.58 Neigh | 0.016411 | 0.016411 | 0.016411 | 0.0 | 5.96 Comm | 0.010797 | 0.010797 | 0.010797 | 0.0 | 3.92 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.16 Other | | 0.03121 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83365 -516.5737 -516.5737 -290.06932 -678.56602 -271.72088 80.078942 -516.5737 0 83400 -516.57379 -516.57379 -1.258319 -0.61375759 -1.3257235 -1.8354761 -516.57379 0 83500 -516.57379 -516.57379 0.098628213 -0.50396039 0.1090575 0.69078753 -516.57379 0 83600 -516.57379 -516.57379 0.012432009 0.016920151 0.01589728 0.0044785971 -516.57379 0 83700 -516.57379 -516.57379 -3.7289304e-06 -1.6304955e-06 -0.00020831339 0.00019875709 -516.57379 0 83800 -516.57379 -516.57379 1.1258768e-07 1.6365758e-07 1.1574781e-07 5.8357643e-08 -516.57379 0 83876 -516.57379 -516.57379 2.5695286e-08 5.3879088e-08 2.9576791e-08 -6.3700222e-09 -516.57379 0 Loop time of 0.283927 on 1 procs for 511 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 = -516.573702466 -516.573790495 -516.573790495 Force two-norm initial, final = 0.585195 5.13758e-11 Force max component initial, final = 0.539454 4.28361e-11 Final line search alpha, max atom move = 1 4.28361e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23477 | 0.23477 | 0.23477 | 0.0 | 82.69 Neigh | 0.0025666 | 0.0025666 | 0.0025666 | 0.0 | 0.90 Comm | 0.010587 | 0.010587 | 0.010587 | 0.0 | 3.73 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.04 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.18 Other | | 0.03539 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83876 -516.60991 -516.60991 -338.84706 -640.8746 -273.63154 -102.03504 -516.60991 0 83900 -516.60998 -516.60998 3.7198926 -0.74927953 10.488559 1.4203983 -516.60998 0 84000 -516.60998 -516.60998 0.46157991 0.43378336 -0.37522939 1.3261857 -516.60998 0 84100 -516.60998 -516.60998 0.16899164 0.5219281 0.12146006 -0.13641325 -516.60998 0 84200 -516.60998 -516.60998 0.075211514 -0.023565869 0.19887502 0.050325394 -516.60998 0 84300 -516.60998 -516.60998 -3.3370622e-05 -5.988305e-05 -8.0075006e-06 -3.2221316e-05 -516.60998 0 84400 -516.60998 -516.60998 1.1099104e-06 1.7489291e-06 6.431079e-07 9.3769432e-07 -516.60998 0 84418 -516.60998 -516.60998 4.4583788e-08 6.4862788e-07 -6.1857682e-07 1.0370031e-07 -516.60998 0 Loop time of 0.272285 on 1 procs for 542 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 = -516.609913945 -516.609983625 -516.609983625 Force two-norm initial, final = 0.560123 7.18777e-10 Force max component initial, final = 0.509415 5.15584e-10 Final line search alpha, max atom move = 1 5.15584e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22204 | 0.22204 | 0.22204 | 0.0 | 81.55 Neigh | 0.0056939 | 0.0056939 | 0.0056939 | 0.0 | 2.09 Comm | 0.01032 | 0.01032 | 0.01032 | 0.0 | 3.79 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.04 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.16 Other | | 0.03369 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84418 -516.63822 -516.63822 -324.02098 -562.63198 -235.84259 -173.58836 -516.63822 0 84500 -516.63832 -516.63832 0.42864883 1.3604208 0.19884811 -0.27332245 -516.63832 0 84600 -516.63832 -516.63832 -0.062472031 0.04980973 -0.33703068 0.09980486 -516.63832 0 84630 -516.63832 -516.63832 -0.014741189 -0.05823821 -0.13380932 0.14782396 -516.63832 0 Loop time of 0.116167 on 1 procs for 212 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 = -516.638218788 -516.638321439 -516.638321439 Force two-norm initial, final = 0.505454 0.000228428 Force max component initial, final = 0.447141 0.000117459 Final line search alpha, max atom move = 1 0.000117459 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093219 | 0.093219 | 0.093219 | 0.0 | 80.25 Neigh | 0.0050521 | 0.0050521 | 0.0050521 | 0.0 | 4.35 Comm | 0.0044906 | 0.0044906 | 0.0044906 | 0.0 | 3.87 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.15 Other | | 0.0132 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84630 -516.65701 -516.65701 -208.60908 -378.90642 -156.76163 -90.159177 -516.65701 0 84700 -516.65704 -516.65704 -8.9294288 -21.6312 -4.8138272 -0.3432594 -516.65704 0 84800 -516.65704 -516.65704 -0.032064277 -0.32823513 0.026333743 0.20570856 -516.65704 0 84900 -516.65704 -516.65704 -0.004108159 -0.13221305 0.24056582 -0.12067724 -516.65704 0 85000 -516.65704 -516.65704 0.0036795064 0.0042443796 0.0066947782 9.9361316e-05 -516.65704 0 85100 -516.65704 -516.65704 -0.0003254421 -0.00048623038 -0.00093519371 0.00044509779 -516.65704 0 85200 -516.65704 -516.65704 -3.6024371e-07 -8.4662934e-08 -4.6820503e-07 -5.2786317e-07 -516.65704 0 85224 -516.65704 -516.65704 4.6091961e-10 -1.0919589e-07 -3.0076356e-08 1.40655e-07 -516.65704 0 Loop time of 0.296314 on 1 procs for 594 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.657008768 -516.657042252 -516.657042252 Force two-norm initial, final = 0.334109 2.08564e-10 Force max component initial, final = 0.301076 1.1175e-10 Final line search alpha, max atom move = 1 1.1175e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24701 | 0.24701 | 0.24701 | 0.0 | 83.36 Neigh | 0.0027399 | 0.0027399 | 0.0027399 | 0.0 | 0.92 Comm | 0.010782 | 0.010782 | 0.010782 | 0.0 | 3.64 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.04 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.20 Other | | 0.03509 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85224 -516.66686 -516.66686 -97.090641 -188.8618 -79.000582 -23.409542 -516.66686 0 85300 -516.66687 -516.66687 0.029240392 0.034507128 0.020440204 0.032773844 -516.66687 0 85400 -516.66687 -516.66687 -1.9034592e-05 -0.00027310691 -9.8737946e-05 0.00031474108 -516.66687 0 85500 -516.66687 -516.66687 -4.2916524e-08 3.256693e-06 -2.0618028e-06 -1.3236398e-06 -516.66687 0 85600 -516.66687 -516.66687 2.8797408e-09 4.6350698e-09 -1.5583075e-08 1.9587228e-08 -516.66687 0 85612 -516.66687 -516.66687 -4.6360467e-09 -7.7459128e-09 9.1159917e-10 -7.0738264e-09 -516.66687 0 Loop time of 0.185363 on 1 procs for 388 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 = -516.666863302 -516.666868445 -516.666868445 Force two-norm initial, final = 0.163751 1.12227e-11 Force max component initial, final = 0.150052 6.1542e-12 Final line search alpha, max atom move = 1 6.1542e-12 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15443 | 0.15443 | 0.15443 | 0.0 | 83.31 Neigh | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 0.65 Comm | 0.0069413 | 0.0069413 | 0.0069413 | 0.0 | 3.74 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.18 Other | | 0.02238 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 85612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85612 -516.66819 -516.66819 -12.52022 -24.871354 -10.462479 -2.2268262 -516.66819 0 85700 -516.66819 -516.66819 -0.0059790634 -0.013409451 0.0035655772 -0.0080933163 -516.66819 0 85800 -516.66819 -516.66819 -0.0001320177 -6.2467444e-05 -0.00019576868 -0.00013781699 -516.66819 0 85900 -516.66819 -516.66819 -4.091256e-07 -3.1488082e-07 -6.0057288e-07 -3.1192311e-07 -516.66819 0 86000 -516.66819 -516.66819 -4.7095384e-08 -1.1849288e-07 7.0263891e-09 -2.9819661e-08 -516.66819 0 86025 -516.66819 -516.66819 -4.4395009e-08 -2.4180394e-08 -1.5432524e-08 -9.357211e-08 -516.66819 0 Loop time of 0.219471 on 1 procs for 413 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 = -516.668194662 -516.668194744 -516.668194744 Force two-norm initial, final = 0.0215111 7.80652e-11 Force max component initial, final = 0.0197594 7.43391e-11 Final line search alpha, max atom move = 1 7.43391e-11 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18373 | 0.18373 | 0.18373 | 0.0 | 83.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080347 | 0.0080347 | 0.0080347 | 0.0 | 3.66 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.04 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.18 Other | | 0.02722 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86025 -516.66101 -516.66101 68.471031 135.36877 56.902028 13.142295 -516.66101 0 86100 -516.66101 -516.66101 0.055989903 -0.59265559 0.29179121 0.46883408 -516.66101 0 86200 -516.66101 -516.66101 -0.059501029 -0.17498206 -0.17759201 0.17407097 -516.66101 0 86300 -516.66101 -516.66101 -0.054142112 -0.055648119 -0.058192095 -0.048586123 -516.66101 0 86400 -516.66101 -516.66101 0.020415547 -0.013765665 0.015334816 0.059677489 -516.66101 0 86492 -516.66101 -516.66101 -6.4433339e-06 3.1612231e-05 -3.1929168e-06 -4.7749316e-05 -516.66101 0 Loop time of 0.219529 on 1 procs for 467 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.661010708 -516.66101316 -516.66101316 Force two-norm initial, final = 0.117139 5.03551e-08 Force max component initial, final = 0.107545 3.79366e-08 Final line search alpha, max atom move = 1 3.79366e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18319 | 0.18319 | 0.18319 | 0.0 | 83.45 Neigh | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.34 Comm | 0.0084114 | 0.0084114 | 0.0084114 | 0.0 | 3.83 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.17 Other | | 0.02674 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 86492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86492 -516.64513 -516.64513 172.34631 319.05636 132.14244 65.840133 -516.64513 0 86500 -516.64514 -516.64514 4.1006495 -0.70848894 5.8781442 7.1322932 -516.64514 0 86600 -516.64515 -516.64515 0.13957346 0.14103747 0.10333254 0.17435036 -516.64515 0 86700 -516.64515 -516.64515 -0.0013618076 0.001492146 -0.0024595022 -0.0031180666 -516.64515 0 86800 -516.64515 -516.64515 0.00049966511 0.00040094054 0.00074250729 0.00035554751 -516.64515 0 86801 -516.64515 -516.64515 -7.9265522e-05 -0.00044156197 0.00026106561 -5.730021e-05 -516.64515 0 Loop time of 0.170082 on 1 procs for 309 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 = -516.64512624 -516.645146682 -516.645146682 Force two-norm initial, final = 0.279603 4.1411e-07 Force max component initial, final = 0.253486 3.50815e-07 Final line search alpha, max atom move = 1 3.50815e-07 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1397 | 0.1397 | 0.1397 | 0.0 | 82.13 Neigh | 0.0024099 | 0.0024099 | 0.0024099 | 0.0 | 1.42 Comm | 0.0063782 | 0.0063782 | 0.0063782 | 0.0 | 3.75 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.04 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.21 Other | | 0.02118 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 86801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86801 -516.61975 -516.61975 293.60554 512.83496 213.77693 154.20472 -516.61975 0 86900 -516.61983 -516.61983 0.58358012 -0.91652304 -2.9109373 5.5782007 -516.61983 0 87000 -516.61983 -516.61983 0.39684603 0.077673993 0.4508167 0.66204739 -516.61983 0 87100 -516.61983 -516.61983 -0.00093930114 -0.00041099054 -0.0014049684 -0.0010019445 -516.61983 0 87200 -516.61983 -516.61983 -3.652992e-08 -2.4678032e-08 -5.63409e-08 -2.8570827e-08 -516.61983 0 87300 -516.61983 -516.61983 2.7481697e-08 1.9805295e-08 4.1726005e-08 2.0913792e-08 -516.61983 0 87340 -516.61983 -516.61983 3.2113147e-09 4.5947177e-09 1.3212985e-09 3.7179277e-09 -516.61983 0 Loop time of 0.277726 on 1 procs for 539 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.61975226 -516.619834882 -516.619834882 Force two-norm initial, final = 0.459333 5.96073e-12 Force max component initial, final = 0.407478 3.6508e-12 Final line search alpha, max atom move = 1 3.6508e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22794 | 0.22794 | 0.22794 | 0.0 | 82.08 Neigh | 0.0045087 | 0.0045087 | 0.0045087 | 0.0 | 1.62 Comm | 0.010284 | 0.010284 | 0.010284 | 0.0 | 3.70 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.0018401 | 0.0018401 | 0.0018401 | 0.0 | 0.66 Other | | 0.03306 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87340 -516.58551 -516.58551 336.73483 618.1182 264.22681 127.85948 -516.58551 0 87400 -516.58559 -516.58559 6.3596524 18.47835 8.2309047 -7.6302975 -516.58559 0 87500 -516.58559 -516.58559 0.037707702 0.23073676 -0.4285051 0.31089144 -516.58559 0 87600 -516.58559 -516.58559 7.3942429e-05 0.00029827844 0.00013230251 -0.00020875367 -516.58559 0 87700 -516.58559 -516.58559 4.8996299e-06 4.9061085e-06 5.050883e-06 4.7418983e-06 -516.58559 0 87800 -516.58559 -516.58559 -1.4761529e-08 2.5369888e-07 -3.9420394e-08 -2.5856308e-07 -516.58559 0 87871 -516.58559 -516.58559 1.563027e-09 -8.3148116e-10 1.0166995e-09 4.5038626e-09 -516.58559 0 Loop time of 0.265124 on 1 procs for 531 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 = -516.585511534 -516.585592949 -516.585592949 Force two-norm initial, final = 0.544372 1.05005e-11 Force max component initial, final = 0.491209 3.57989e-12 Final line search alpha, max atom move = 1 3.57989e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2166 | 0.2166 | 0.2166 | 0.0 | 81.70 Neigh | 0.0047855 | 0.0047855 | 0.0047855 | 0.0 | 1.81 Comm | 0.01014 | 0.01014 | 0.01014 | 0.0 | 3.82 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.19 Other | | 0.03301 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 87871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87871 -516.54682 -516.54682 319.71611 675.59367 281.25907 2.2955881 -516.54682 0 87900 -516.54688 -516.54688 -0.26504948 -0.075427214 -0.01818656 -0.70153467 -516.54688 0 88000 -516.54688 -516.54688 0.024906893 0.066449272 0.044371869 -0.036100463 -516.54688 0 88100 -516.54688 -516.54688 -0.0029627704 0.008884661 0.0011004457 -0.018873418 -516.54688 0 88200 -516.54688 -516.54688 0.00023510971 0.00031877028 0.00027284031 0.00011371853 -516.54688 0 88300 -516.54688 -516.54688 -5.1054748e-09 -1.7058252e-08 -3.1904541e-08 3.3646368e-08 -516.54688 0 88398 -516.54688 -516.54688 -3.2443045e-10 5.4627848e-09 1.1296627e-09 -7.5657389e-09 -516.54688 0 Loop time of 0.256984 on 1 procs for 527 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.546822439 -516.546881398 -516.546881398 Force two-norm initial, final = 0.581702 1.29253e-11 Force max component initial, final = 0.536982 6.01486e-12 Final line search alpha, max atom move = 1 6.01486e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21396 | 0.21396 | 0.21396 | 0.0 | 83.26 Neigh | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.19 Comm | 0.0097835 | 0.0097835 | 0.0097835 | 0.0 | 3.81 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.03 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.17 Other | | 0.03224 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 88398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88398 -516.51104 -516.51104 220.25943 690.29605 240.13759 -269.65535 -516.51104 0 88400 -516.51113 -516.51113 -31.149951 -36.975442 -64.159067 7.6846578 -516.51113 0 88500 -516.51141 -516.51141 -1.857997 -1.3112572 -2.9642716 -1.2984621 -516.51141 0 88600 -516.51142 -516.51142 0.4556867 0.54198236 0.34311579 0.48196195 -516.51142 0 88700 -516.51142 -516.51142 0.042697913 0.13083858 0.01578215 -0.018526988 -516.51142 0 88800 -516.51142 -516.51142 0.0021366386 0.015409231 0.0020662467 -0.011065562 -516.51142 0 88900 -516.51142 -516.51142 0.00022050166 0.0028023646 -0.0013969064 -0.00074395325 -516.51142 0 89000 -516.51142 -516.51142 -1.0978946e-07 3.9880652e-06 7.5295277e-06 -1.1846961e-05 -516.51142 0 89100 -516.51142 -516.51142 4.5246481e-08 1.6351224e-08 6.7489762e-08 5.1898458e-08 -516.51142 0 89200 -516.51142 -516.51142 -3.3250889e-09 -9.4391088e-10 -8.4064065e-09 -6.2494917e-10 -516.51142 0 89252 -516.51142 -516.51142 -4.2337757e-09 -6.9468817e-09 -4.3230528e-09 -1.4313926e-09 -516.51142 0 Loop time of 0.460575 on 1 procs for 854 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.511043257 -516.511416102 -516.511416102 Force two-norm initial, final = 0.623661 6.88215e-12 Force max component initial, final = 0.54876 5.52172e-12 Final line search alpha, max atom move = 1 5.52172e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37779 | 0.37779 | 0.37779 | 0.0 | 82.03 Neigh | 0.011698 | 0.011698 | 0.011698 | 0.0 | 2.54 Comm | 0.017086 | 0.017086 | 0.017086 | 0.0 | 3.71 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.16 Other | | 0.05313 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89252 -516.48869 -516.48869 118.85104 748.09576 183.47361 -575.01626 -516.48869 0 89300 -516.49024 -516.49024 52.738818 20.088512 102.79032 35.337622 -516.49024 0 89400 -516.4904 -516.4904 0.61225178 -0.34423453 -0.82398049 3.0049704 -516.4904 0 89500 -516.4904 -516.4904 0.92946706 -0.024050262 1.3910236 1.4214278 -516.4904 0 89600 -516.4904 -516.4904 0.36352462 -0.47041745 0.68845929 0.87253201 -516.4904 0 89700 -516.4904 -516.4904 0.22009153 0.43182572 0.32887035 -0.10042147 -516.4904 0 89800 -516.4904 -516.4904 0.077290029 0.43613234 -0.049383527 -0.15487873 -516.4904 0 89833 -516.4904 -516.4904 -0.039052193 -0.032788352 -0.039385296 -0.044982931 -516.4904 0 Loop time of 0.323431 on 1 procs for 581 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.488689789 -516.490397292 -516.490397292 Force two-norm initial, final = 0.778575 7.75527e-05 Force max component initial, final = 0.59475 3.57699e-05 Final line search alpha, max atom move = 1 3.57699e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25927 | 0.25927 | 0.25927 | 0.0 | 80.16 Neigh | 0.017411 | 0.017411 | 0.017411 | 0.0 | 5.38 Comm | 0.011742 | 0.011742 | 0.011742 | 0.0 | 3.63 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.05 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.17 Other | | 0.03432 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 89833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89833 -516.4914 -516.4914 67.553105 977.70296 103.36109 -878.40473 -516.4914 0 89900 -516.49586 -516.49586 23.435079 101.19224 -70.740154 39.853153 -516.49586 0 90000 -516.49618 -516.49618 -15.070966 7.3810967 -36.526071 -16.067923 -516.49618 0 90100 -516.4962 -516.4962 -5.3717676 -5.1609784 -7.3245727 -3.6297516 -516.4962 0 90200 -516.4962 -516.4962 2.1921292 1.7173162 3.3027576 1.5563138 -516.4962 0 90300 -516.4962 -516.4962 -0.018854124 -0.016177245 -0.026052906 -0.014332223 -516.4962 0 90400 -516.4962 -516.4962 0.00018814851 -0.00077425727 -0.0001532105 0.0014919133 -516.4962 0 90500 -516.4962 -516.4962 1.7140933e-05 1.2250876e-05 3.6910561e-05 2.2613634e-06 -516.4962 0 90600 -516.4962 -516.4962 -1.3735947e-07 -1.3973463e-07 -1.2356997e-07 -1.4877381e-07 -516.4962 0 90700 -516.4962 -516.4962 -1.4050933e-10 -6.0803155e-09 1.3650793e-09 4.2937082e-09 -516.4962 0 90730 -516.4962 -516.4962 -5.8294187e-09 -2.0076213e-09 -1.3784291e-08 -1.696344e-09 -516.4962 0 Loop time of 0.471666 on 1 procs for 897 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 = -516.49140207 -516.496199768 -516.496199768 Force two-norm initial, final = 1.07188 1.31672e-11 Force max component initial, final = 0.777216 1.09551e-11 Final line search alpha, max atom move = 1 1.09551e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36583 | 0.36583 | 0.36583 | 0.0 | 77.56 Neigh | 0.031682 | 0.031682 | 0.031682 | 0.0 | 6.72 Comm | 0.018919 | 0.018919 | 0.018919 | 0.0 | 4.01 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.21 Other | | 0.05411 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 90730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90730 -516.52907 -516.52907 -89.183222 981.85271 7.3798496 -1256.7822 -516.52907 0 90800 -516.53882 -516.53882 42.152128 -38.471671 120.73004 44.198014 -516.53882 0 90900 -516.53935 -516.53935 -4.0561089 -27.372257 -4.9407397 20.14467 -516.53935 0 91000 -516.53939 -516.53939 1.7333994 -1.8697516 3.5860962 3.4838538 -516.53939 0 91100 -516.53939 -516.53939 -0.31534402 -0.44111714 -0.69302504 0.18811012 -516.53939 0 91200 -516.53939 -516.53939 -0.12552022 -0.11601194 -0.13901103 -0.12153767 -516.53939 0 91300 -516.53939 -516.53939 -0.0098578111 -0.0068854414 -0.029782237 0.0070942449 -516.53939 0 91400 -516.53939 -516.53939 -0.01437688 -0.017413517 -0.010421844 -0.015295279 -516.53939 0 91500 -516.53939 -516.53939 -0.00035152461 -0.0023038692 -0.0007263994 0.0019756948 -516.53939 0 91600 -516.53939 -516.53939 -3.4422765e-06 -8.8952102e-06 -1.0012822e-05 8.5812029e-06 -516.53939 0 91620 -516.53939 -516.53939 -1.282742e-07 3.1241733e-07 -1.5306581e-06 8.3341817e-07 -516.53939 0 Loop time of 0.491018 on 1 procs for 890 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.529066524 -516.539386744 -516.539386744 Force two-norm initial, final = 1.30769 1.41199e-09 Force max component initial, final = 0.998757 1.21583e-09 Final line search alpha, max atom move = 1 1.21583e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38019 | 0.38019 | 0.38019 | 0.0 | 77.43 Neigh | 0.021286 | 0.021286 | 0.021286 | 0.0 | 4.34 Comm | 0.024755 | 0.024755 | 0.024755 | 0.0 | 5.04 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.15 Other | | 0.06385 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91620 -516.6136 -516.6136 -287.87642 651.22127 -14.254182 -1500.5963 -516.6136 0 91700 -516.6257 -516.6257 -45.327712 -137.0494 -32.941267 34.00753 -516.6257 0 91800 -516.62604 -516.62604 3.6933179 1.7082747 3.2284278 6.143251 -516.62604 0 91900 -516.62607 -516.62607 1.9666526 2.7532876 1.3818532 1.7648171 -516.62607 0 92000 -516.62607 -516.62607 0.42501287 0.74714943 -0.017566175 0.54545536 -516.62607 0 92100 -516.62607 -516.62607 -0.020316479 -0.0038757561 -0.0041956356 -0.052878045 -516.62607 0 92200 -516.62607 -516.62607 -0.006644909 -0.0074525947 -0.0049052797 -0.0075768526 -516.62607 0 92300 -516.62607 -516.62607 -6.8339077e-05 9.7823426e-05 -7.6444687e-05 -0.00022639597 -516.62607 0 92400 -516.62607 -516.62607 1.846108e-07 1.8895637e-07 2.0469117e-07 1.6018485e-07 -516.62607 0 92446 -516.62607 -516.62607 -2.4967731e-07 -3.9826629e-07 -1.3156924e-07 -2.1919641e-07 -516.62607 0 Loop time of 0.479627 on 1 procs for 826 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.613596747 -516.626071106 -516.626071106 Force two-norm initial, final = 1.35647 3.78513e-10 Force max component initial, final = 1.19183 3.1606e-10 Final line search alpha, max atom move = 1 3.1606e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36371 | 0.36371 | 0.36371 | 0.0 | 75.83 Neigh | 0.03768 | 0.03768 | 0.03768 | 0.0 | 7.86 Comm | 0.019597 | 0.019597 | 0.019597 | 0.0 | 4.09 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.17 Other | | 0.05769 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 128 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 : 92446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92446 -516.7341 -516.7341 -338.21288 302.27268 90.491819 -1407.4032 -516.7341 0 92500 -516.74276 -516.74276 -30.343226 -191.43017 -19.503672 119.90417 -516.74276 0 92600 -516.74319 -516.74319 -1.124628 -2.2208828 6.8436247 -7.9966259 -516.74319 0 92700 -516.74321 -516.74321 -1.5178838 -0.79864703 -0.64342105 -3.1115832 -516.74321 0 92800 -516.74321 -516.74321 0.15686768 0.17258773 0.16673404 0.13128128 -516.74321 0 92900 -516.74321 -516.74321 -0.241719 -0.26841679 -0.092828369 -0.36391185 -516.74321 0 93000 -516.74321 -516.74321 0.017113175 0.031141403 0.029640459 -0.0094423357 -516.74321 0 93100 -516.74321 -516.74321 0.00018320579 5.2411133e-05 -0.00018934934 0.00068655556 -516.74321 0 93153 -516.74321 -516.74321 0.00045337567 0.00037499966 0.0003876657 0.00059746166 -516.74321 0 Loop time of 0.387941 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 = -516.734103607 -516.743210168 -516.743210168 Force two-norm initial, final = 1.20385 6.3948e-07 Force max component initial, final = 1.11715 4.74318e-07 Final line search alpha, max atom move = 1 4.74318e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28776 | 0.28776 | 0.28776 | 0.0 | 74.18 Neigh | 0.038576 | 0.038576 | 0.038576 | 0.0 | 9.94 Comm | 0.016416 | 0.016416 | 0.016416 | 0.0 | 4.23 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.17 Other | | 0.0444 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93153 -516.86785 -516.86785 -445.37727 -183.38923 178.51854 -1331.2611 -516.86785 0 93200 -516.87476 -516.87476 -6.368588 -25.059985 20.790382 -14.836161 -516.87476 0 93300 -516.87505 -516.87505 5.650342 5.1507069 5.8973174 5.9030018 -516.87505 0 93400 -516.87505 -516.87505 -0.87908694 -0.63134975 -0.63165624 -1.3742548 -516.87505 0 93500 -516.87505 -516.87505 -1.1967747 -2.0017016 0.16515095 -1.7537733 -516.87505 0 93600 -516.87506 -516.87506 1.5188714 1.8923515 1.165429 1.4988336 -516.87506 0 93700 -516.87506 -516.87506 -0.0038584034 -0.013892192 0.013281177 -0.010964194 -516.87506 0 93800 -516.87506 -516.87506 0.00062531898 -0.0036386576 0.0019116851 0.0036029295 -516.87506 0 93900 -516.87506 -516.87506 0.00014442064 0.00017344717 0.0001139011 0.00014591364 -516.87506 0 93926 -516.87506 -516.87506 -0.0005956766 -0.0006618389 -0.00057404269 -0.00055114822 -516.87506 0 Loop time of 0.406955 on 1 procs for 773 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 = -516.867848714 -516.875055287 -516.875055287 Force two-norm initial, final = 1.13321 8.21899e-07 Force max component initial, final = 1.05624 5.24933e-07 Final line search alpha, max atom move = 1 5.24933e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31891 | 0.31891 | 0.31891 | 0.0 | 78.37 Neigh | 0.021279 | 0.021279 | 0.021279 | 0.0 | 5.23 Comm | 0.016517 | 0.016517 | 0.016517 | 0.0 | 4.06 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.04 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.17 Other | | 0.04941 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 93926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93926 -517.00008 -517.00008 -451.52413 -456.10653 253.15842 -1151.6243 -517.00008 0 94000 -517.00476 -517.00476 -17.90106 -17.790955 -19.824271 -16.087955 -517.00476 0 94100 -517.00481 -517.00481 -0.55280084 -0.61624082 -0.32870461 -0.7134571 -517.00481 0 94200 -517.00481 -517.00481 -0.81722355 -1.1494092 -0.75356934 -0.54869206 -517.00481 0 94300 -517.00481 -517.00481 0.020582142 0.18203222 -0.067299098 -0.0529867 -517.00481 0 94400 -517.00481 -517.00481 -0.0049290124 -0.025224479 0.008153821 0.002283621 -517.00481 0 94494 -517.00481 -517.00481 5.2715274e-05 0.00010041036 0.00022865239 -0.00017091693 -517.00481 0 Loop time of 0.311463 on 1 procs for 568 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 = -517.000081253 -517.004809609 -517.004809609 Force two-norm initial, final = 1.04889 2.72643e-07 Force max component initial, final = 0.913363 1.81259e-07 Final line search alpha, max atom move = 1 1.81259e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2383 | 0.2383 | 0.2383 | 0.0 | 76.51 Neigh | 0.022919 | 0.022919 | 0.022919 | 0.0 | 7.36 Comm | 0.012864 | 0.012864 | 0.012864 | 0.0 | 4.13 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.16 Other | | 0.0368 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94494 -517.10863 -517.10863 -438.4491 -728.02304 336.88142 -924.2057 -517.10863 0 94500 -517.11061 -517.11061 -301.87444 -510.36082 -175.25234 -220.01016 -517.11061 0 94600 -517.11143 -517.11143 -5.9735279 -8.7621212 -8.5271961 -0.63126652 -517.11143 0 94700 -517.11144 -517.11144 -0.026112747 0.14455213 -0.043551927 -0.17933844 -517.11144 0 94800 -517.11144 -517.11144 0.15665521 -0.040949274 0.11961832 0.3912966 -517.11144 0 94900 -517.11144 -517.11144 0.024165392 -0.0048749883 0.063623222 0.013747941 -517.11144 0 95000 -517.11144 -517.11144 0.0025842878 0.00024915191 0.0053735815 0.0021301299 -517.11144 0 95100 -517.11144 -517.11144 5.1641539e-06 1.9876083e-05 5.7897328e-05 -6.2280949e-05 -517.11144 0 95152 -517.11144 -517.11144 3.8299511e-07 5.1257204e-07 1.5042677e-07 4.8598652e-07 -517.11144 0 Loop time of 0.371736 on 1 procs for 658 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 = -517.10863116 -517.111438512 -517.111438512 Force two-norm initial, final = 1.00052 9.9061e-10 Force max component initial, final = 0.73278 4.06402e-10 Final line search alpha, max atom move = 1 4.06402e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28916 | 0.28916 | 0.28916 | 0.0 | 77.79 Neigh | 0.021005 | 0.021005 | 0.021005 | 0.0 | 5.65 Comm | 0.015355 | 0.015355 | 0.015355 | 0.0 | 4.13 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.17 Other | | 0.04547 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 95152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95152 -517.17659 -517.17659 -415.96745 -991.11537 413.51793 -670.30493 -517.17659 0 95200 -517.17805 -517.17805 40.188691 21.82749 64.081862 34.656722 -517.17805 0 95300 -517.17809 -517.17809 0.47206428 1.7352038 0.35590501 -0.67491594 -517.17809 0 95400 -517.17809 -517.17809 2.5042256e-05 0.26475956 -0.6090872 0.34440276 -517.17809 0 95500 -517.17809 -517.17809 0.04474022 -0.12728328 -0.011652349 0.27315629 -517.17809 0 95600 -517.17809 -517.17809 -0.022226015 -0.036561547 -0.10788008 0.077763581 -517.17809 0 95700 -517.17809 -517.17809 -0.011021421 -0.030582787 -0.025125908 0.022644431 -517.17809 0 95800 -517.17809 -517.17809 -0.013130047 -0.020950072 -0.0031369124 -0.015303158 -517.17809 0 95900 -517.17809 -517.17809 0.00012725348 4.1039196e-05 -3.0409108e-05 0.00037113034 -517.17809 0 96000 -517.17809 -517.17809 2.3820397e-07 -9.0216919e-08 -1.5951913e-06 2.4000201e-06 -517.17809 0 96010 -517.17809 -517.17809 3.0172203e-07 8.661992e-07 5.8644457e-06 -5.8254788e-06 -517.17809 0 Loop time of 0.459444 on 1 procs for 858 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 = -517.176589655 -517.178090804 -517.178090804 Force two-norm initial, final = 1.01827 6.91972e-09 Force max component initial, final = 0.785644 4.6463e-09 Final line search alpha, max atom move = 1 4.6463e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36979 | 0.36979 | 0.36979 | 0.0 | 80.49 Neigh | 0.017136 | 0.017136 | 0.017136 | 0.0 | 3.73 Comm | 0.017495 | 0.017495 | 0.017495 | 0.0 | 3.81 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.05 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.16 Other | | 0.05404 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 96010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96010 -517.19694 -517.19694 -151.04816 -773.362 564.41957 -244.20206 -517.19694 0 96100 -517.19726 -517.19726 3.2112212 2.2704973 5.7225227 1.6406436 -517.19726 0 96200 -517.19726 -517.19726 0.082121155 0.062326974 0.019983755 0.16405274 -517.19726 0 96300 -517.19726 -517.19726 0.12973556 0.11138666 0.15788387 0.11993616 -517.19726 0 96400 -517.19726 -517.19726 0.023923763 0.23770734 -0.025725665 -0.14021039 -517.19726 0 96500 -517.19726 -517.19726 -0.011940153 0.0093276829 -0.049309019 0.004160878 -517.19726 0 96600 -517.19726 -517.19726 0.013813049 0.018927232 0.0080718635 0.014440052 -517.19726 0 96700 -517.19726 -517.19726 -0.00091645228 -0.0010529025 -0.00074866886 -0.00094778555 -517.19726 0 96800 -517.19726 -517.19726 5.8992107e-06 9.1877782e-06 2.7148572e-06 5.7949966e-06 -517.19726 0 96890 -517.19726 -517.19726 -3.5442166e-09 4.6498146e-09 1.9101305e-09 -1.7192595e-08 -517.19726 0 Loop time of 0.499406 on 1 procs for 880 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.196944106 -517.197260649 -517.197260649 Force two-norm initial, final = 0.785046 1.83923e-11 Force max component initial, final = 0.612903 1.36252e-11 Final line search alpha, max atom move = 1 1.36252e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40635 | 0.40635 | 0.40635 | 0.0 | 81.37 Neigh | 0.0042303 | 0.0042303 | 0.0042303 | 0.0 | 0.85 Comm | 0.035022 | 0.035022 | 0.035022 | 0.0 | 7.01 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.16 Other | | 0.05288 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 96890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96890 -517.15955 -517.15955 275.5884 150.88536 253.7696 422.11024 -517.15955 0 96900 -517.15994 -517.15994 129.94225 162.43582 103.55019 123.84074 -517.15994 0 97000 -517.16004 -517.16004 -13.285946 -12.771693 -8.638553 -18.447593 -517.16004 0 97100 -517.16004 -517.16004 -0.034208628 -0.016546968 -0.087300939 0.001222023 -517.16004 0 97200 -517.16004 -517.16004 0.024563988 0.0041705018 0.086593416 -0.017071955 -517.16004 0 97300 -517.16004 -517.16004 -1.0031216e-06 -6.9159351e-05 -8.6666953e-05 0.00015281694 -517.16004 0 97400 -517.16004 -517.16004 -1.3099995e-07 -1.1299547e-07 -1.3947298e-07 -1.405314e-07 -517.16004 0 97489 -517.16004 -517.16004 9.043621e-09 2.7877937e-08 -7.2522644e-09 6.5051905e-09 -517.16004 0 Loop time of 0.349107 on 1 procs for 599 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.159554109 -517.160040781 -517.160040781 Force two-norm initial, final = 0.421304 2.35079e-11 Force max component initial, final = 0.334504 2.20952e-11 Final line search alpha, max atom move = 1 2.20952e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28522 | 0.28522 | 0.28522 | 0.0 | 81.70 Neigh | 0.013796 | 0.013796 | 0.013796 | 0.0 | 3.95 Comm | 0.011787 | 0.011787 | 0.011787 | 0.0 | 3.38 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.15 Other | | 0.03768 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97489 -517.13082 -517.13082 143.54562 -418.2161 634.02099 214.83196 -517.13082 0 97500 -517.13107 -517.13107 3.537299 -93.232453 102.8262 1.0181532 -517.13107 0 97600 -517.1311 -517.1311 -0.42684817 0.72798403 -0.074673732 -1.9338548 -517.1311 0 97700 -517.1311 -517.1311 0.031674315 0.016131364 0.046694925 0.032196655 -517.1311 0 97800 -517.1311 -517.1311 0.070772383 0.078315514 0.084001963 0.049999672 -517.1311 0 97900 -517.1311 -517.1311 0.013323252 0.0054939102 0.015443367 0.019032478 -517.1311 0 97947 -517.1311 -517.1311 -0.029000544 0.059486106 -0.11131779 -0.035169951 -517.1311 0 Loop time of 0.256946 on 1 procs for 458 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.130815054 -517.131096625 -517.131096625 Force two-norm initial, final = 0.629169 0.000106934 Force max component initial, final = 0.502503 8.82106e-05 Final line search alpha, max atom move = 1 8.82106e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20244 | 0.20244 | 0.20244 | 0.0 | 78.79 Neigh | 0.0055983 | 0.0055983 | 0.0055983 | 0.0 | 2.18 Comm | 0.0091529 | 0.0091529 | 0.0091529 | 0.0 | 3.56 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.17 Other | | 0.03924 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 97947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97947 -517.06691 -517.06691 281.71717 -363.78261 607.20317 601.73096 -517.06691 0 98000 -517.06797 -517.06797 -24.306653 -54.839624 -24.845851 6.7655163 -517.06797 0 98100 -517.06801 -517.06801 2.2313294 -3.0642049 3.7316352 6.0265579 -517.06801 0 98200 -517.06801 -517.06801 -0.067206263 0.10662762 -0.2133977 -0.094848711 -517.06801 0 98300 -517.06801 -517.06801 -0.058846423 -0.51604543 0.32571213 0.013794033 -517.06801 0 98400 -517.06801 -517.06801 -0.0022072572 -0.05301334 0.0086301229 0.037761446 -517.06801 0 98434 -517.06801 -517.06801 3.7407196e-05 -0.0068533619 -0.0086398599 0.015605443 -517.06801 0 Loop time of 0.271969 on 1 procs for 487 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 = -517.066912113 -517.068007687 -517.068007687 Force two-norm initial, final = 0.750819 1.53394e-05 Force max component initial, final = 0.481286 1.23692e-05 Final line search alpha, max atom move = 1 1.23692e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21376 | 0.21376 | 0.21376 | 0.0 | 78.60 Neigh | 0.012106 | 0.012106 | 0.012106 | 0.0 | 4.45 Comm | 0.011153 | 0.011153 | 0.011153 | 0.0 | 4.10 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.18 Other | | 0.03438 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98434 -516.97934 -516.97934 458.64415 -200.29021 633.59325 942.62942 -516.97934 0 98500 -516.9818 -516.9818 -93.520898 -44.803507 -59.648799 -176.11039 -516.9818 0 98600 -516.98185 -516.98185 20.447701 4.858573 19.134964 37.349565 -516.98185 0 98700 -516.98186 -516.98186 0.63539183 -0.037713247 1.2339779 0.70991086 -516.98186 0 98800 -516.98186 -516.98186 -0.2145224 -0.028527683 -0.24193993 -0.37309958 -516.98186 0 98900 -516.98186 -516.98186 0.0042062553 -0.011523779 -0.00074811406 0.024890659 -516.98186 0 99000 -516.98186 -516.98186 2.8933541e-05 9.2147852e-05 -0.00022212243 0.00021677521 -516.98186 0 99012 -516.98186 -516.98186 0.00070738063 0.00099655481 0.00089145671 0.00023413037 -516.98186 0 Loop time of 0.291802 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 = -516.979337692 -516.98185678 -516.98185678 Force two-norm initial, final = 0.941521 1.11195e-06 Force max component initial, final = 0.747271 7.90358e-07 Final line search alpha, max atom move = 1 7.90358e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22423 | 0.22423 | 0.22423 | 0.0 | 76.84 Neigh | 0.019379 | 0.019379 | 0.019379 | 0.0 | 6.64 Comm | 0.012213 | 0.012213 | 0.012213 | 0.0 | 4.19 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.17 Other | | 0.03538 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 99012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99012 -516.88136 -516.88136 639.7846 43.66267 646.30931 1229.3818 -516.88136 0 99100 -516.88583 -516.88583 13.409483 77.618518 -23.406619 -13.98345 -516.88583 0 99200 -516.88587 -516.88587 -4.494784 -9.159783 -0.99481283 -3.3297561 -516.88587 0 99300 -516.88588 -516.88588 0.054121156 -0.24727387 0.37438679 0.035250545 -516.88588 0 99400 -516.88588 -516.88588 -0.00052705758 0.0023483686 -0.0018892439 -0.0020402975 -516.88588 0 99500 -516.88588 -516.88588 -0.00045443107 -0.00031796734 -0.00061165741 -0.00043366847 -516.88588 0 99515 -516.88588 -516.88588 0.00022222504 0.00041355513 0.00020952052 4.3599476e-05 -516.88588 0 Loop time of 0.254971 on 1 procs for 503 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 = -516.881359559 -516.885875136 -516.885875136 Force two-norm initial, final = 1.14085 4.24802e-07 Force max component initial, final = 0.974849 3.28082e-07 Final line search alpha, max atom move = 1 3.28082e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19558 | 0.19558 | 0.19558 | 0.0 | 76.71 Neigh | 0.017552 | 0.017552 | 0.017552 | 0.0 | 6.88 Comm | 0.011261 | 0.011261 | 0.011261 | 0.0 | 4.42 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.19 Other | | 0.03001 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99515 -516.79066 -516.79066 794.59444 352.51391 568.90885 1462.3606 -516.79066 0 99600 -516.79768 -516.79768 16.550077 1.2140479 7.1421007 41.294083 -516.79768 0 99700 -516.7978 -516.7978 0.32130436 1.0874896 0.62615746 -0.74973402 -516.7978 0 99800 -516.79781 -516.79781 -0.0018527528 -1.0749835 3.7332183 -2.6637931 -516.79781 0 99900 -516.79781 -516.79781 0.097519345 -0.080089774 -0.1812369 0.55388471 -516.79781 0 100000 -516.79781 -516.79781 0.011454673 -0.0022896618 0.0013267714 0.035326909 -516.79781 0 100079 -516.79781 -516.79781 -0.00062528493 0.00037565047 -0.0016409331 -0.00061057216 -516.79781 0 Loop time of 0.314993 on 1 procs for 564 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 = -516.790655614 -516.797805922 -516.797805922 Force two-norm initial, final = 1.32446 1.704e-06 Force max component initial, final = 1.16005 1.30238e-06 Final line search alpha, max atom move = 1 1.30238e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23144 | 0.23144 | 0.23144 | 0.0 | 73.48 Neigh | 0.032582 | 0.032582 | 0.032582 | 0.0 | 10.34 Comm | 0.013692 | 0.013692 | 0.013692 | 0.0 | 4.35 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.17 Other | | 0.03664 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100079 -516.72803 -516.72803 967.28376 782.46774 448.20329 1671.1802 -516.72803 0 100100 -516.73683 -516.73683 -159.24386 -105.65697 -216.67711 -155.39749 -516.73683 0 100200 -516.73865 -516.73865 -57.722448 -39.821934 -94.72738 -38.618029 -516.73865 0 100300 -516.73868 -516.73868 -3.7099473 -2.0447654 -0.18428998 -8.9007865 -516.73868 0 100400 -516.73869 -516.73869 -0.22714516 -0.35615133 0.7413904 -1.0666745 -516.73869 0 100500 -516.73869 -516.73869 -0.17403316 -0.33548086 -0.084725804 -0.1018928 -516.73869 0 100600 -516.73869 -516.73869 -0.0021066729 -0.0046695141 0.0043866298 -0.0060371345 -516.73869 0 100700 -516.73869 -516.73869 -0.00013671228 -0.00014946498 -0.00018911603 -7.1555839e-05 -516.73869 0 100800 -516.73869 -516.73869 8.1630606e-07 3.1549249e-05 -2.1462124e-05 -7.6382061e-06 -516.73869 0 100837 -516.73869 -516.73869 -1.938901e-08 2.8753953e-07 -4.2952383e-07 8.3817266e-08 -516.73869 0 Loop time of 0.430994 on 1 procs for 758 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.728029798 -516.738685144 -516.738685144 Force two-norm initial, final = 1.56272 4.79369e-10 Force max component initial, final = 1.32644 3.41202e-10 Final line search alpha, max atom move = 1 3.41202e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33606 | 0.33606 | 0.33606 | 0.0 | 77.97 Neigh | 0.029429 | 0.029429 | 0.029429 | 0.0 | 6.83 Comm | 0.016695 | 0.016695 | 0.016695 | 0.0 | 3.87 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.16 Other | | 0.04797 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 95 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 : 100837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100837 -516.70587 -516.70587 728.4447 698.40306 269.79888 1217.1321 -516.70587 0 100900 -516.7115 -516.7115 28.127258 32.812389 19.559316 32.010068 -516.7115 0 101000 -516.7117 -516.7117 1.5859157 1.1250857 1.951591 1.6810703 -516.7117 0 101100 -516.7117 -516.7117 0.67658665 -0.39646992 0.39803561 2.0281942 -516.7117 0 101200 -516.7117 -516.7117 0.1253745 0.062293544 0.15441787 0.15941208 -516.7117 0 101300 -516.7117 -516.7117 0.015912564 0.011413431 0.022307041 0.01401722 -516.7117 0 101400 -516.7117 -516.7117 0.00013930168 0.00071313399 0.00016264319 -0.00045787215 -516.7117 0 101500 -516.7117 -516.7117 6.3480441e-05 6.0774982e-05 6.1727627e-05 6.7938715e-05 -516.7117 0 101600 -516.7117 -516.7117 -8.0079004e-07 -2.799667e-08 -1.6556697e-06 -7.1870376e-07 -516.7117 0 101695 -516.7117 -516.7117 -3.964364e-10 -6.5647807e-09 -2.808992e-09 8.1844635e-09 -516.7117 0 Loop time of 0.420368 on 1 procs for 858 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 = -516.705865525 -516.711704346 -516.711704346 Force two-norm initial, final = 1.17379 1.26846e-11 Force max component initial, final = 0.966782 6.50222e-12 Final line search alpha, max atom move = 1 6.50222e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32881 | 0.32881 | 0.32881 | 0.0 | 78.22 Neigh | 0.022205 | 0.022205 | 0.022205 | 0.0 | 5.28 Comm | 0.017237 | 0.017237 | 0.017237 | 0.0 | 4.10 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.04 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.17 Other | | 0.05124 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101695 -516.70186 -516.70186 296.18198 286.47104 98.896304 503.1786 -516.70186 0 101700 -516.70242 -516.70242 -355.44836 -304.47041 -625.00559 -136.8691 -516.70242 0 101800 -516.70283 -516.70283 -10.141814 -20.692819 -11.938866 2.2062432 -516.70283 0 101900 -516.70284 -516.70284 1.8378407 3.3276961 2.034338 0.15148802 -516.70284 0 102000 -516.70284 -516.70284 0.023480914 0.14284896 -0.040517776 -0.031888444 -516.70284 0 102100 -516.70284 -516.70284 0.091806248 0.057270664 0.13204096 0.086107115 -516.70284 0 102200 -516.70284 -516.70284 -0.027976683 -0.015597817 -0.015097527 -0.053234706 -516.70284 0 102300 -516.70284 -516.70284 0.0025938654 0.0040894597 0.0025966941 0.0010954424 -516.70284 0 102356 -516.70284 -516.70284 -0.00031688272 -0.00043137577 0.00058421116 -0.0011034835 -516.70284 0 Loop time of 0.323763 on 1 procs for 661 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 = -516.701862312 -516.702835773 -516.702835773 Force two-norm initial, final = 0.481519 1.09686e-06 Force max component initial, final = 0.399911 8.77082e-07 Final line search alpha, max atom move = 1 8.77082e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2469 | 0.2469 | 0.2469 | 0.0 | 76.26 Neigh | 0.021821 | 0.021821 | 0.021821 | 0.0 | 6.74 Comm | 0.01372 | 0.01372 | 0.01372 | 0.0 | 4.24 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.17 Other | | 0.04067 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102356 -516.70697 -516.70697 -127.44674 -155.08 -55.357656 -171.90256 -516.70697 0 102400 -516.70714 -516.70714 4.4934053 -0.83977832 18.713269 -4.3932743 -516.70714 0 102500 -516.70715 -516.70715 0.061354696 0.044915209 -0.31688699 0.45603587 -516.70715 0 102581 -516.70715 -516.70715 -0.0088207503 -0.0042727998 0.0031377063 -0.025327157 -516.70715 0 Loop time of 0.115965 on 1 procs for 225 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.706969512 -516.707149583 -516.707149583 Force two-norm initial, final = 0.197473 5.37194e-05 Force max component initial, final = 0.136656 2.01332e-05 Final line search alpha, max atom move = 1 2.01332e-05 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089277 | 0.089277 | 0.089277 | 0.0 | 76.99 Neigh | 0.007673 | 0.007673 | 0.007673 | 0.0 | 6.62 Comm | 0.0047913 | 0.0047913 | 0.0047913 | 0.0 | 4.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.03 Modify | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.18 Other | | 0.01398 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 102581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102581 -516.72277 -516.72277 -549.13141 -600.26289 -235.28586 -811.84549 -516.72277 0 102600 -516.72542 -516.72542 105.49932 47.675479 203.28801 65.534468 -516.72542 0 102700 -516.72588 -516.72588 -11.290638 -14.45171 -10.061677 -9.358526 -516.72588 0 102800 -516.72588 -516.72588 -0.30446375 -0.25690366 -0.34479842 -0.31168916 -516.72588 0 102900 -516.72588 -516.72588 0.30876839 0.74412952 -0.21584437 0.39802001 -516.72588 0 103000 -516.72588 -516.72588 -0.012767448 -0.0137141 -0.0076708197 -0.016917424 -516.72588 0 103100 -516.72588 -516.72588 1.3959182e-05 -0.00010675527 2.7953989e-05 0.00012067883 -516.72588 0 103200 -516.72588 -516.72588 8.2486794e-09 1.3733611e-05 2.5311838e-06 -1.6240049e-05 -516.72588 0 103300 -516.72588 -516.72588 3.3802836e-09 5.01097e-09 5.2477774e-09 -1.1789655e-10 -516.72588 0 103349 -516.72588 -516.72588 -1.9886837e-08 -1.6057055e-08 -5.1749951e-08 8.1464941e-09 -516.72588 0 Loop time of 0.410977 on 1 procs for 768 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 = -516.722766208 -516.725880863 -516.725880863 Force two-norm initial, final = 0.854529 4.36552e-11 Force max component initial, final = 0.645322 4.11162e-11 Final line search alpha, max atom move = 1 4.11162e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32019 | 0.32019 | 0.32019 | 0.0 | 77.91 Neigh | 0.019406 | 0.019406 | 0.019406 | 0.0 | 4.72 Comm | 0.017207 | 0.017207 | 0.017207 | 0.0 | 4.19 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.04 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.19 Other | | 0.05326 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 103349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103349 -516.7609 -516.7609 -819.7394 -798.71383 -412.74512 -1247.7593 -516.7609 0 103400 -516.76814 -516.76814 -62.361678 -122.17909 -69.237878 4.3319353 -516.76814 0 103500 -516.76848 -516.76848 2.0080857 1.6966797 1.6069057 2.7206716 -516.76848 0 103600 -516.76848 -516.76848 -0.10541307 -0.066406422 -0.21047079 -0.039361994 -516.76848 0 103700 -516.76849 -516.76849 0.13054014 0.12621837 0.13472226 0.13067979 -516.76849 0 103800 -516.76849 -516.76849 0.011129367 0.0014201731 0.0054821806 0.026485747 -516.76849 0 103900 -516.76849 -516.76849 -0.00033740711 0.0011846132 -0.0010901406 -0.0011066939 -516.76849 0 104000 -516.76849 -516.76849 -2.0665676e-05 -3.0618071e-05 -1.9447276e-05 -1.1931681e-05 -516.76849 0 104017 -516.76849 -516.76849 6.985906e-06 6.8116624e-06 8.3776825e-06 5.7683731e-06 -516.76849 0 Loop time of 0.493497 on 1 procs for 668 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.760897117 -516.768485157 -516.768485157 Force two-norm initial, final = 1.27068 9.86611e-09 Force max component initial, final = 0.991411 6.65189e-09 Final line search alpha, max atom move = 1 6.65189e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38957 | 0.38957 | 0.38957 | 0.0 | 78.94 Neigh | 0.02898 | 0.02898 | 0.02898 | 0.0 | 5.87 Comm | 0.015285 | 0.015285 | 0.015285 | 0.0 | 3.10 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.13 Other | | 0.05885 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104017 -516.83454 -516.83454 -853.45713 -610.29362 -585.25126 -1364.8265 -516.83454 0 104100 -516.84248 -516.84248 9.7394368 -32.945755 108.75576 -46.591699 -516.84248 0 104200 -516.84252 -516.84252 0.82163194 1.2173224 0.18692731 1.0606461 -516.84252 0 104300 -516.84253 -516.84253 -0.88871651 -2.7660389 0.460516 -0.36062666 -516.84253 0 104400 -516.84253 -516.84253 0.17691148 -0.056839634 0.3769972 0.21057688 -516.84253 0 104500 -516.84253 -516.84253 -0.49895221 -0.38224165 -0.69300709 -0.42160788 -516.84253 0 104600 -516.84253 -516.84253 0.034244603 0.024950831 0.052433175 0.025349804 -516.84253 0 104700 -516.84253 -516.84253 0.021029361 0.016923194 0.014708719 0.031456171 -516.84253 0 104800 -516.84253 -516.84253 -3.0705658e-05 -3.0467072e-05 -3.2176798e-05 -2.9473105e-05 -516.84253 0 104900 -516.84253 -516.84253 -6.9157838e-08 -8.1031734e-08 -8.0508529e-08 -4.5933251e-08 -516.84253 0 104975 -516.84253 -516.84253 2.2881916e-09 1.7194046e-09 2.5368587e-09 2.6083116e-09 -516.84253 0 Loop time of 0.625655 on 1 procs for 958 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.834538647 -516.842526643 -516.842526643 Force two-norm initial, final = 1.3288 5.2618e-12 Force max component initial, final = 1.08374 2.0707e-12 Final line search alpha, max atom move = 1 2.0707e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43708 | 0.43708 | 0.43708 | 0.0 | 69.86 Neigh | 0.090063 | 0.090063 | 0.090063 | 0.0 | 14.39 Comm | 0.020997 | 0.020997 | 0.020997 | 0.0 | 3.36 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.15 Other | | 0.07645 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 104975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104975 -516.92649 -516.92649 -678.30518 -234.29634 -653.36247 -1147.2567 -516.92649 0 105000 -516.93124 -516.93124 160.87903 97.845974 -53.491794 438.28292 -516.93124 0 105100 -516.93162 -516.93162 9.6277416 13.664359 -4.0512888 19.270154 -516.93162 0 105200 -516.93162 -516.93162 -1.3008799 -0.62237346 -2.3581678 -0.92209829 -516.93162 0 105300 -516.93162 -516.93162 -1.4250197 -1.1244844 -1.5988026 -1.5517722 -516.93162 0 105400 -516.93162 -516.93162 -0.5261366 -1.7662916 0.017768971 0.17011285 -516.93162 0 105500 -516.93162 -516.93162 0.0086623782 0.0012510988 0.021872364 0.0028636723 -516.93162 0 105600 -516.93162 -516.93162 0.00095461984 -0.0059824112 0.00034630348 0.0084999672 -516.93162 0 105700 -516.93162 -516.93162 7.1624612e-06 -0.00030510132 -0.00020234702 0.00052893573 -516.93162 0 105800 -516.93162 -516.93162 6.461854e-08 9.5806156e-08 5.5282331e-08 4.2767134e-08 -516.93162 0 105877 -516.93162 -516.93162 -4.9251696e-09 -1.0153618e-08 -9.6215667e-10 -3.6597338e-09 -516.93162 0 Loop time of 0.537244 on 1 procs for 902 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.926492065 -516.931620327 -516.931620327 Force two-norm initial, final = 1.10898 9.26232e-12 Force max component initial, final = 0.910426 8.05399e-12 Final line search alpha, max atom move = 1 8.05399e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43337 | 0.43337 | 0.43337 | 0.0 | 80.67 Neigh | 0.02169 | 0.02169 | 0.02169 | 0.0 | 4.04 Comm | 0.01865 | 0.01865 | 0.01865 | 0.0 | 3.47 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.16 Other | | 0.06254 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 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 : 105877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105877 -517.0144 -517.0144 -483.10188 73.269377 -634.45389 -888.12112 -517.0144 0 105900 -517.01703 -517.01703 -185.7994 -307.16472 -91.068799 -159.16467 -517.01703 0 106000 -517.01733 -517.01733 -6.5085451 -20.191935 2.334666 -1.668366 -517.01733 0 106100 -517.01734 -517.01734 -2.5781573 1.7455817 -4.8332874 -4.6467662 -517.01734 0 106200 -517.01734 -517.01734 -0.4874062 -0.48763366 -0.53888828 -0.43569667 -517.01734 0 106226 -517.01734 -517.01734 -0.15564537 -0.11410117 -0.18249714 -0.17033781 -517.01734 0 Loop time of 0.190658 on 1 procs for 349 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 = -517.014395187 -517.017341598 -517.017341598 Force two-norm initial, final = 0.900452 0.000219677 Force max component initial, final = 0.704471 0.000144739 Final line search alpha, max atom move = 1 0.000144739 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14131 | 0.14131 | 0.14131 | 0.0 | 74.12 Neigh | 0.018731 | 0.018731 | 0.018731 | 0.0 | 9.82 Comm | 0.008132 | 0.008132 | 0.008132 | 0.0 | 4.27 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.04 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.20 Other | | 0.02202 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 106226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106226 -517.08413 -517.08413 -308.5416 290.39614 -604.47396 -611.54699 -517.08413 0 106300 -517.08551 -517.08551 1.513499 -14.212128 18.383978 0.36864687 -517.08551 0 106400 -517.08554 -517.08554 0.033777218 -0.024904937 0.057796233 0.06844036 -517.08554 0 106500 -517.08554 -517.08554 0.056357972 -0.051663079 0.14915372 0.071583272 -517.08554 0 106600 -517.08554 -517.08554 0.039925789 0.029801706 -0.0032704724 0.093246135 -517.08554 0 106700 -517.08554 -517.08554 0.00056670935 -0.0032288217 0.0035357401 0.0013932096 -517.08554 0 106800 -517.08554 -517.08554 1.650198e-05 6.7434588e-05 -0.00010458493 8.6656282e-05 -517.08554 0 106827 -517.08554 -517.08554 -1.4912213e-05 -3.2365888e-05 2.5800739e-05 -3.8171491e-05 -517.08554 0 Loop time of 0.327996 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.084134734 -517.085535771 -517.085535771 Force two-norm initial, final = 0.738418 4.49269e-08 Force max component initial, final = 0.484939 3.0269e-08 Final line search alpha, max atom move = 1 3.0269e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26156 | 0.26156 | 0.26156 | 0.0 | 79.75 Neigh | 0.013442 | 0.013442 | 0.013442 | 0.0 | 4.10 Comm | 0.012707 | 0.012707 | 0.012707 | 0.0 | 3.87 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.18 Other | | 0.03961 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9444 ave 9444 max 9444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9444 Ave neighs/atom = 81.4138 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 : 106827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106827 -517.12403 -517.12403 -211.13522 353.65774 -631.66599 -355.3974 -517.12403 0 106900 -517.12456 -517.12456 -1.9353357 -1.2420964 -2.7448938 -1.8190169 -517.12456 0 107000 -517.12456 -517.12456 -0.55847607 -0.058181275 -1.8809004 0.2636535 -517.12456 0 107100 -517.12456 -517.12456 -0.33795907 0.20485853 0.30767242 -1.5264082 -517.12456 0 107200 -517.12456 -517.12456 -0.022479748 -0.029848067 -0.016594866 -0.02099631 -517.12456 0 107300 -517.12456 -517.12456 -2.6376328e-05 0.00018286331 -0.0010858054 0.00082381311 -517.12456 0 107355 -517.12456 -517.12456 -1.8629122e-05 -2.4668712e-05 -8.5188719e-05 5.3970066e-05 -517.12456 0 Loop time of 0.291464 on 1 procs for 528 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.124033251 -517.124563929 -517.124563929 Force two-norm initial, final = 0.646586 1.98082e-07 Force max component initial, final = 0.500798 6.75473e-08 Final line search alpha, max atom move = 1 6.75473e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23962 | 0.23962 | 0.23962 | 0.0 | 82.21 Neigh | 0.0085902 | 0.0085902 | 0.0085902 | 0.0 | 2.95 Comm | 0.010169 | 0.010169 | 0.010169 | 0.0 | 3.49 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.15 Other | | 0.03254 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9444 ave 9444 max 9444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9444 Ave neighs/atom = 81.4138 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 : 107355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107355 -517.12385 -517.12385 0.19959203 589.1539 -600.78012 12.224996 -517.12385 0 107400 -517.12398 -517.12398 -0.058846743 -0.036098217 0.35797425 -0.49841626 -517.12398 0 107500 -517.12398 -517.12398 0.021500011 -0.071607199 -0.00068754886 0.13679478 -517.12398 0 107600 -517.12398 -517.12398 -0.0074593396 -0.0059607457 -0.0027923137 -0.013624959 -517.12398 0 107700 -517.12398 -517.12398 0.0023176231 0.0028456454 0.0057210543 -0.0016138304 -517.12398 0 107800 -517.12398 -517.12398 6.0234452e-08 1.8693816e-07 7.2343241e-08 -7.8578039e-08 -517.12398 0 107801 -517.12398 -517.12398 -5.6927098e-06 -5.5558435e-06 -5.8838394e-06 -5.6384466e-06 -517.12398 0 Loop time of 0.24194 on 1 procs for 446 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 = -517.123845214 -517.123977268 -517.123977268 Force two-norm initial, final = 0.667114 7.85472e-09 Force max component initial, final = 0.476252 4.66557e-09 Final line search alpha, max atom move = 1 4.66557e-09 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20396 | 0.20396 | 0.20396 | 0.0 | 84.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087008 | 0.0087008 | 0.0087008 | 0.0 | 3.60 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.04 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.17 Other | | 0.02877 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107801 -517.07787 -517.07787 290.07462 870.52029 -456.77745 456.48103 -517.07787 0 107900 -517.07875 -517.07875 3.8433223 4.3970398 3.3255955 3.8073314 -517.07875 0 108000 -517.07875 -517.07875 -2.0399115 -1.4260097 -2.4273515 -2.2663732 -517.07875 0 108100 -517.07875 -517.07875 0.012308678 0.045120713 -0.089340318 0.081145638 -517.07875 0 108200 -517.07875 -517.07875 0.0038349661 -0.0027240398 0.0098232041 0.004405734 -517.07875 0 108300 -517.07875 -517.07875 5.5412712e-07 2.0833672e-06 1.0925464e-05 -1.1346449e-05 -517.07875 0 108400 -517.07875 -517.07875 1.1324409e-08 5.1146876e-08 2.4717554e-08 -4.1891202e-08 -517.07875 0 108500 -517.07875 -517.07875 -1.5666437e-08 -2.9955121e-08 -9.165961e-09 -7.8782306e-09 -517.07875 0 108507 -517.07875 -517.07875 9.2857796e-10 -2.508199e-10 1.4457823e-09 1.5907715e-09 -517.07875 0 Loop time of 0.394912 on 1 procs for 706 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.077866779 -517.078747209 -517.078747209 Force two-norm initial, final = 0.868013 4.70627e-12 Force max component initial, final = 0.690082 1.48422e-12 Final line search alpha, max atom move = 1 1.48422e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32602 | 0.32602 | 0.32602 | 0.0 | 82.56 Neigh | 0.0097284 | 0.0097284 | 0.0097284 | 0.0 | 2.46 Comm | 0.013699 | 0.013699 | 0.013699 | 0.0 | 3.47 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.16 Other | | 0.04472 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108507 -516.99131 -516.99131 407.44729 820.44066 -382.81588 784.7171 -516.99131 0 108600 -516.99363 -516.99363 -30.60736 -32.160802 -35.823024 -23.838256 -516.99363 0 108700 -516.99365 -516.99365 0.75304152 0.92137389 0.15855089 1.1791998 -516.99365 0 108800 -516.99365 -516.99365 0.20269116 -0.068222561 0.23047937 0.44581667 -516.99365 0 108900 -516.99365 -516.99365 1.4286993 2.0140919 1.2614639 1.0105422 -516.99365 0 109000 -516.99365 -516.99365 0.0005379283 0.078961481 -0.044599832 -0.032747864 -516.99365 0 109100 -516.99365 -516.99365 -0.00010224051 -0.00014381427 0.00034894329 -0.00051185054 -516.99365 0 109200 -516.99365 -516.99365 -5.6672652e-06 -8.6851946e-06 -2.8630823e-06 -5.4535186e-06 -516.99365 0 109300 -516.99365 -516.99365 8.8711633e-08 1.5540043e-07 4.7698419e-08 6.3036049e-08 -516.99365 0 109315 -516.99365 -516.99365 1.824457e-09 -5.3631275e-09 1.1002147e-08 -1.6564884e-10 -516.99365 0 Loop time of 0.473447 on 1 procs for 808 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 = -516.991314393 -516.993652116 -516.993652116 Force two-norm initial, final = 0.973369 1.94655e-11 Force max component initial, final = 0.650492 8.72774e-12 Final line search alpha, max atom move = 1 8.72774e-12 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 | 78.26 Neigh | 0.026586 | 0.026586 | 0.026586 | 0.0 | 5.62 Comm | 0.018511 | 0.018511 | 0.018511 | 0.0 | 3.91 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.17 Other | | 0.05689 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 109315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109315 -516.87783 -516.87783 401.93857 512.87488 -317.9286 1010.8694 -516.87783 0 109400 -516.88176 -516.88176 19.951106 12.772603 -16.524189 63.604904 -516.88176 0 109500 -516.88179 -516.88179 1.6204726 1.2014626 1.2418351 2.4181201 -516.88179 0 109600 -516.88179 -516.88179 0.35261338 0.46935867 0.10948176 0.47899971 -516.88179 0 109700 -516.88179 -516.88179 0.39733803 0.41505001 0.60704379 0.1699203 -516.88179 0 109800 -516.88179 -516.88179 0.00290876 0.013325151 0.013673755 -0.018272625 -516.88179 0 109900 -516.88179 -516.88179 4.2335291e-05 -8.934267e-05 0.00013289538 8.3453161e-05 -516.88179 0 110000 -516.88179 -516.88179 1.2008934e-07 -1.9794976e-07 1.0422046e-06 -4.8398679e-07 -516.88179 0 110020 -516.88179 -516.88179 1.8059697e-07 1.6564187e-07 1.9083833e-07 1.8531071e-07 -516.88179 0 Loop time of 0.371468 on 1 procs for 705 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.877825376 -516.881788774 -516.881788774 Force two-norm initial, final = 0.973264 9.58618e-10 Force max component initial, final = 0.801681 2.23668e-10 Final line search alpha, max atom move = 1 2.23668e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29425 | 0.29425 | 0.29425 | 0.0 | 79.21 Neigh | 0.016891 | 0.016891 | 0.016891 | 0.0 | 4.55 Comm | 0.014811 | 0.014811 | 0.014811 | 0.0 | 3.99 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.18 Other | | 0.04473 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110020 -516.757 -516.757 425.69916 278.42055 -223.33177 1222.0087 -516.757 0 110100 -516.76307 -516.76307 -31.98431 17.066071 -66.792898 -46.226104 -516.76307 0 110200 -516.76316 -516.76316 0.22940536 0.17972979 0.13868693 0.36979936 -516.76316 0 110300 -516.76316 -516.76316 0.10959535 0.028845748 0.053346461 0.24659385 -516.76316 0 110400 -516.76316 -516.76316 0.00042154523 -0.011956108 0.006050119 0.0071706247 -516.76316 0 110500 -516.76316 -516.76316 4.5264747e-05 4.190129e-05 0.00018777544 -9.3882486e-05 -516.76316 0 110600 -516.76316 -516.76316 -8.766196e-09 -1.3342596e-07 1.5868009e-07 -5.1552714e-08 -516.76316 0 110700 -516.76316 -516.76316 -1.2241519e-09 -5.4949356e-09 5.412118e-09 -3.5896382e-09 -516.76316 0 Loop time of 0.415179 on 1 procs for 680 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 = -516.756998056 -516.763163424 -516.763163424 Force two-norm initial, final = 1.06402 9.02646e-12 Force max component initial, final = 0.969421 4.36034e-12 Final line search alpha, max atom move = 1 4.36034e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32236 | 0.32236 | 0.32236 | 0.0 | 77.64 Neigh | 0.022086 | 0.022086 | 0.022086 | 0.0 | 5.32 Comm | 0.017096 | 0.017096 | 0.017096 | 0.0 | 4.12 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.03 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.15 Other | | 0.05291 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 110700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110700 -516.64748 -516.64748 319.16766 -199.31053 -116.07393 1272.8874 -516.64748 0 110800 -516.65469 -516.65469 15.498312 29.861206 60.000602 -43.366873 -516.65469 0 110900 -516.65476 -516.65476 -0.38100274 -5.0083753 7.1017367 -3.2363696 -516.65476 0 111000 -516.65477 -516.65477 0.78730908 0.39331864 1.2720319 0.69657668 -516.65477 0 111100 -516.65477 -516.65477 -8.753117e-05 -0.00025872147 -0.00068087504 0.000677003 -516.65477 0 111200 -516.65477 -516.65477 -7.4411755e-05 -0.00010023089 -9.3436401e-05 -2.9567969e-05 -516.65477 0 111300 -516.65477 -516.65477 3.9624172e-08 2.8500006e-07 2.5796228e-08 -1.9192377e-07 -516.65477 0 111400 -516.65477 -516.65477 -1.8065479e-08 -1.4360699e-08 -3.0519322e-08 -9.3164152e-09 -516.65477 0 111432 -516.65477 -516.65477 -4.5365033e-09 6.8533858e-09 -7.5716837e-09 -1.2891212e-08 -516.65477 0 Loop time of 0.424459 on 1 procs for 732 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.647481596 -516.654766302 -516.654766302 Force two-norm initial, final = 1.08619 1.31283e-11 Force max component initial, final = 1.01017 1.02297e-11 Final line search alpha, max atom move = 1 1.02297e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33711 | 0.33711 | 0.33711 | 0.0 | 79.42 Neigh | 0.023422 | 0.023422 | 0.023422 | 0.0 | 5.52 Comm | 0.016085 | 0.016085 | 0.016085 | 0.0 | 3.79 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.15 Other | | 0.04706 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 111432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111432 -516.5607 -516.5607 206.36775 -631.14932 -28.47326 1278.7258 -516.5607 0 111500 -516.56911 -516.56911 63.708276 26.57232 104.94299 59.609521 -516.56911 0 111600 -516.56925 -516.56925 -20.607307 -21.758671 -4.9915132 -35.071737 -516.56925 0 111700 -516.56926 -516.56926 -1.1773734 -0.17755301 -3.9274714 0.57290413 -516.56926 0 111800 -516.56926 -516.56926 0.37155925 0.36815944 0.3936937 0.35282462 -516.56926 0 111900 -516.56926 -516.56926 -0.18346515 -0.38015355 -0.06512019 -0.1051217 -516.56926 0 112000 -516.56926 -516.56926 -1.8767572e-05 -0.00034566512 0.00027566253 1.3699876e-05 -516.56926 0 112100 -516.56926 -516.56926 -2.9609194e-06 -5.8791626e-06 -7.661208e-06 4.6576122e-06 -516.56926 0 112169 -516.56926 -516.56926 3.0512202e-07 5.6968055e-07 9.948914e-08 2.4619639e-07 -516.56926 0 Loop time of 0.465263 on 1 procs for 737 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.560700804 -516.569257172 -516.569257172 Force two-norm initial, final = 1.19002 5.30804e-10 Force max component initial, final = 1.01519 4.52545e-10 Final line search alpha, max atom move = 1 4.52545e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37712 | 0.37712 | 0.37712 | 0.0 | 81.06 Neigh | 0.023736 | 0.023736 | 0.023736 | 0.0 | 5.10 Comm | 0.015895 | 0.015895 | 0.015895 | 0.0 | 3.42 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.15 Other | | 0.04769 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112169 -516.50841 -516.50841 106.77228 -916.01533 -8.692449 1245.0246 -516.50841 0 112200 -516.51608 -516.51608 -42.285167 77.944731 -97.558261 -107.24197 -516.51608 0 112300 -516.51673 -516.51673 27.175308 16.224056 38.285637 27.01623 -516.51673 0 112400 -516.51677 -516.51677 1.3532849 4.6934398 -0.10394442 -0.52964074 -516.51677 0 112500 -516.51677 -516.51677 -0.35828268 -0.66728572 -0.39892209 -0.0086402268 -516.51677 0 112600 -516.51677 -516.51677 -0.025301111 -0.026866424 -0.01942953 -0.02960738 -516.51677 0 112700 -516.51677 -516.51677 -5.6950326e-05 -0.0003065473 -5.8747156e-05 0.00019444348 -516.51677 0 112800 -516.51677 -516.51677 -6.5466642e-06 -8.1338925e-06 3.8190305e-06 -1.5325131e-05 -516.51677 0 112817 -516.51677 -516.51677 1.2941579e-06 -6.8128781e-06 1.1871964e-06 9.5081554e-06 -516.51677 0 Loop time of 0.345742 on 1 procs for 648 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 = -516.508413707 -516.516770921 -516.516770921 Force two-norm initial, final = 1.27477 9.40954e-09 Force max component initial, final = 0.988851 7.55032e-09 Final line search alpha, max atom move = 1 7.55032e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27111 | 0.27111 | 0.27111 | 0.0 | 78.42 Neigh | 0.02154 | 0.02154 | 0.02154 | 0.0 | 6.23 Comm | 0.013411 | 0.013411 | 0.013411 | 0.0 | 3.88 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.17 Other | | 0.03899 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112817 -516.48957 -516.48957 15.099455 -1064.5616 -41.99348 1151.8534 -516.48957 0 112900 -516.49634 -516.49634 115.62044 197.63622 92.523358 56.701753 -516.49634 0 113000 -516.49648 -516.49648 -14.129982 -25.65521 -32.379831 15.645095 -516.49648 0 113100 -516.49649 -516.49649 -0.50840356 0.028055965 0.21454216 -1.7678088 -516.49649 0 113200 -516.49649 -516.49649 -0.1131496 -0.03988045 -0.05335196 -0.2462164 -516.49649 0 113300 -516.49649 -516.49649 -0.029313109 -0.025534473 -0.0020032305 -0.060401625 -516.49649 0 113349 -516.49649 -516.49649 0.058499211 -0.0036828586 0.023754245 0.15542625 -516.49649 0 Loop time of 0.599964 on 1 procs for 532 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 = -516.489566363 -516.496487255 -516.496487255 Force two-norm initial, final = 1.28176 0.000141701 Force max component initial, final = 0.91523 0.000123468 Final line search alpha, max atom move = 1 0.000123468 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44476 | 0.44476 | 0.44476 | 0.0 | 74.13 Neigh | 0.056755 | 0.056755 | 0.056755 | 0.0 | 9.46 Comm | 0.019909 | 0.019909 | 0.019909 | 0.0 | 3.32 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.11 Other | | 0.07779 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113349 -516.50249 -516.50249 -1.694048 -740.17249 -133.35886 868.4492 -516.50249 0 113400 -516.50549 -516.50549 23.703595 -29.62616 -20.280249 121.0172 -516.50549 0 113500 -516.5057 -516.5057 1.2450388 7.8607375 -1.5578716 -2.5677495 -516.5057 0 113600 -516.5057 -516.5057 -0.041276957 -0.040249834 -0.10509257 0.02151153 -516.5057 0 113700 -516.5057 -516.5057 0.10268999 0.14798262 0.026322587 0.13376475 -516.5057 0 113800 -516.5057 -516.5057 -7.8529092e-05 -0.00025915737 0.00020437692 -0.00018080682 -516.5057 0 113900 -516.5057 -516.5057 -2.4457574e-08 -1.7940663e-07 1.8104244e-07 -7.5008532e-08 -516.5057 0 113981 -516.5057 -516.5057 -1.2143773e-08 -1.5641218e-08 -8.8356568e-09 -1.1954443e-08 -516.5057 0 Loop time of 0.504673 on 1 procs for 632 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.502491714 -516.505704103 -516.505704103 Force two-norm initial, final = 0.940081 2.11775e-11 Force max component initial, final = 0.69029 1.24374e-11 Final line search alpha, max atom move = 1 1.24374e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40482 | 0.40482 | 0.40482 | 0.0 | 80.21 Neigh | 0.027443 | 0.027443 | 0.027443 | 0.0 | 5.44 Comm | 0.018739 | 0.018739 | 0.018739 | 0.0 | 3.71 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.14 Other | | 0.05277 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113981 -516.53278 -516.53278 -146.41531 -675.20145 -219.47192 455.42746 -516.53278 0 114000 -516.53348 -516.53348 -52.246283 -77.738726 -19.568213 -59.43191 -516.53348 0 114100 -516.53359 -516.53359 12.318529 28.639356 4.3289079 3.9873219 -516.53359 0 114200 -516.53359 -516.53359 0.11469769 0.75929942 -0.55161524 0.13640888 -516.53359 0 114300 -516.53359 -516.53359 -0.0052986282 -0.005083381 -0.00087760452 -0.0099348991 -516.53359 0 Loop time of 0.253448 on 1 procs for 319 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.53277922 -516.533588209 -516.533588209 Force two-norm initial, final = 0.681169 9.62702e-06 Force max component initial, final = 0.536777 7.89633e-06 Final line search alpha, max atom move = 1 7.89633e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20546 | 0.20546 | 0.20546 | 0.0 | 81.07 Neigh | 0.011699 | 0.011699 | 0.011699 | 0.0 | 4.62 Comm | 0.0085776 | 0.0085776 | 0.0085776 | 0.0 | 3.38 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.02 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.14 Other | | 0.0273 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 114300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114300 -516.56822 -516.56822 -266.31186 -658.09714 -271.64935 130.81091 -516.56822 0 114400 -516.56834 -516.56834 -1.1202063 -1.5921121 -0.97057991 -0.79792699 -516.56834 0 114500 -516.56834 -516.56834 -0.24533474 -0.044825192 -0.2614576 -0.42972142 -516.56834 0 114600 -516.56834 -516.56834 -0.19464261 0.031511214 -0.2242484 -0.39119064 -516.56834 0 114700 -516.56834 -516.56834 -0.0096741205 0.031094089 0.00044514993 -0.060561601 -516.56834 0 114800 -516.56834 -516.56834 -8.5562323e-05 6.0794636e-05 -0.00035774625 4.0264645e-05 -516.56834 0 114900 -516.56834 -516.56834 1.1508812e-06 -2.169807e-06 3.3019475e-08 5.5894312e-06 -516.56834 0 115000 -516.56834 -516.56834 3.2155699e-08 4.2141308e-08 2.3288974e-08 3.1036816e-08 -516.56834 0 115001 -516.56834 -516.56834 -2.5971317e-09 6.668937e-09 -8.5034454e-09 -5.9568869e-09 -516.56834 0 Loop time of 0.441555 on 1 procs for 701 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.56822203 -516.568344857 -516.568344857 Force two-norm initial, final = 0.576797 1.43178e-11 Force max component initial, final = 0.523167 6.75927e-12 Final line search alpha, max atom move = 1 6.75927e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35755 | 0.35755 | 0.35755 | 0.0 | 80.97 Neigh | 0.008913 | 0.008913 | 0.008913 | 0.0 | 2.02 Comm | 0.016904 | 0.016904 | 0.016904 | 0.0 | 3.83 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.18 Other | | 0.05726 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 115001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115001 -516.60247 -516.60247 -276.86353 -581.19687 -249.36213 -0.031599248 -516.60247 0 115100 -516.60252 -516.60252 0.017995836 0.02789581 0.014379054 0.011712643 -516.60252 0 115200 -516.60252 -516.60252 -5.2209312e-05 -0.0043782767 0.0018704499 0.0023511988 -516.60252 0 115232 -516.60252 -516.60252 -0.00099634943 -0.0012629969 -0.00087509722 -0.00085095412 -516.60252 0 Loop time of 0.134806 on 1 procs for 231 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 = -516.602474753 -516.602518537 -516.602518537 Force two-norm initial, final = 0.502745 1.41221e-06 Force max component initial, final = 0.461974 1.00395e-06 Final line search alpha, max atom move = 1 1.00395e-06 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11126 | 0.11126 | 0.11126 | 0.0 | 82.54 Neigh | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.53 Comm | 0.0050659 | 0.0050659 | 0.0050659 | 0.0 | 3.76 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.17 Other | | 0.0175 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 115232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115232 -516.6309 -516.6309 -290.78397 -527.25773 -219.45979 -125.63438 -516.6309 0 115300 -516.63097 -516.63097 -1.4436798 -12.510875 0.50580403 7.6740316 -516.63097 0 115400 -516.63097 -516.63097 0.065259039 -0.50281949 0.45410125 0.24449536 -516.63097 0 115500 -516.63097 -516.63097 0.023564331 0.022850304 0.034017449 0.01382524 -516.63097 0 115600 -516.63097 -516.63097 7.1807344e-05 -0.00037674746 -0.00021008026 0.00080224975 -516.63097 0 115700 -516.63097 -516.63097 -6.8715798e-07 2.6473921e-06 -2.3168588e-07 -4.4771801e-06 -516.63097 0 115800 -516.63097 -516.63097 -2.7719447e-08 -2.0177876e-08 -2.3391981e-08 -3.9588483e-08 -516.63097 0 115849 -516.63097 -516.63097 -1.2737243e-10 6.5377137e-09 3.0319256e-09 -9.9517566e-09 -516.63097 0 Loop time of 0.38083 on 1 procs for 617 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 = -516.630902663 -516.630968171 -516.630968171 Force two-norm initial, final = 0.465448 2.07405e-11 Force max component initial, final = 0.419039 7.90783e-12 Final line search alpha, max atom move = 1 7.90783e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31107 | 0.31107 | 0.31107 | 0.0 | 81.68 Neigh | 0.0020738 | 0.0020738 | 0.0020738 | 0.0 | 0.54 Comm | 0.014338 | 0.014338 | 0.014338 | 0.0 | 3.77 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.17 Other | | 0.05259 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 115849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115849 -516.64997 -516.64997 -219.81468 -389.95882 -158.3525 -111.13273 -516.64997 0 115900 -516.65002 -516.65002 8.8699525 -1.2953874 14.164627 13.740618 -516.65002 0 116000 -516.65002 -516.65002 -0.1502817 0.24176439 -0.3276245 -0.36498498 -516.65002 0 116100 -516.65002 -516.65002 -0.0016751535 0.0068434151 -0.0024102952 -0.0094585802 -516.65002 0 116200 -516.65002 -516.65002 -0.00010804569 -0.00011881046 -9.9506208e-05 -0.00010582041 -516.65002 0 116263 -516.65002 -516.65002 1.5203269e-05 1.2804864e-05 1.8677726e-05 1.4127217e-05 -516.65002 0 Loop time of 0.263355 on 1 procs for 414 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 = -516.64997325 -516.650017264 -516.650017264 Force two-norm initial, final = 0.346706 2.12851e-08 Force max component initial, final = 0.309873 1.48403e-08 Final line search alpha, max atom move = 1 1.48403e-08 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21265 | 0.21265 | 0.21265 | 0.0 | 80.75 Neigh | 0.0041072 | 0.0041072 | 0.0041072 | 0.0 | 1.56 Comm | 0.015635 | 0.015635 | 0.015635 | 0.0 | 5.94 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.17 Other | | 0.03043 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 116263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116263 -516.65982 -516.65982 -103.81064 -196.07959 -80.292878 -35.059452 -516.65982 0 116300 -516.65983 -516.65983 1.6921925 2.0416017 0.89495914 2.1400168 -516.65983 0 116400 -516.65983 -516.65983 -0.26228434 -0.47578284 0.33104758 -0.64211777 -516.65983 0 116500 -516.65983 -516.65983 -0.083565205 -0.032810762 0.26455195 -0.48243681 -516.65983 0 116600 -516.65983 -516.65983 0.10051643 0.16742694 0.044809878 0.089312476 -516.65983 0 116674 -516.65983 -516.65983 0.0049005221 0.014422614 0.019885667 -0.019606715 -516.65983 0 Loop time of 0.267622 on 1 procs for 411 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 = -516.659823889 -516.659830722 -516.659830722 Force two-norm initial, final = 0.170761 2.50627e-05 Force max component initial, final = 0.155792 1.57991e-05 Final line search alpha, max atom move = 1 1.57991e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22107 | 0.22107 | 0.22107 | 0.0 | 82.61 Neigh | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.51 Comm | 0.010579 | 0.010579 | 0.010579 | 0.0 | 3.95 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.18 Other | | 0.03405 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 116674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116674 -516.66111 -516.66111 -12.187852 -24.135729 -10.045538 -2.3822876 -516.66111 0 116700 -516.66111 -516.66111 -0.027246452 -0.046085594 -0.015226302 -0.020427459 -516.66111 0 116800 -516.66111 -516.66111 -0.0044096768 -0.0095499876 0.0015652597 -0.0052443026 -516.66111 0 116900 -516.66111 -516.66111 -7.4221732e-06 -2.4403555e-05 2.7473869e-06 -6.1035125e-07 -516.66111 0 117000 -516.66111 -516.66111 -2.5872127e-07 -7.5958172e-07 4.3339592e-07 -4.4997801e-07 -516.66111 0 117068 -516.66111 -516.66111 -1.6803936e-08 -1.756325e-08 -1.9861737e-08 -1.298682e-08 -516.66111 0 Loop time of 0.239659 on 1 procs for 394 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 = -516.661109559 -516.661109637 -516.661109637 Force two-norm initial, final = 0.0208587 3.38185e-11 Force max component initial, final = 0.0191757 1.57799e-11 Final line search alpha, max atom move = 1 1.57799e-11 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19924 | 0.19924 | 0.19924 | 0.0 | 83.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087388 | 0.0087388 | 0.0087388 | 0.0 | 3.65 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.18 Other | | 0.03117 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117068 -516.6539 -516.6539 72.612496 140.36985 57.946689 19.520947 -516.6539 0 117100 -516.65391 -516.65391 2.7734864 2.2466836 3.201114 2.8726615 -516.65391 0 117200 -516.65391 -516.65391 -0.13749148 -0.064705717 -0.18452074 -0.16324798 -516.65391 0 117297 -516.65391 -516.65391 -0.05711284 -0.080493161 -0.01883609 -0.07200927 -516.65391 0 Loop time of 0.140233 on 1 procs for 229 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.653903983 -516.653906973 -516.653906973 Force two-norm initial, final = 0.121687 9.58602e-05 Force max component initial, final = 0.111522 6.39506e-05 Final line search alpha, max atom move = 1 6.39506e-05 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11572 | 0.11572 | 0.11572 | 0.0 | 82.52 Neigh | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.50 Comm | 0.0052645 | 0.0052645 | 0.0052645 | 0.0 | 3.75 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.19 Other | | 0.01825 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 117297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117297 -516.63771 -516.63771 184.58218 332.50744 134.90686 86.332246 -516.63771 0 117300 -516.63772 -516.63772 6.2059771 5.4118327 3.4918385 9.71426 -516.63772 0 117400 -516.63774 -516.63774 -0.76838698 -1.2060278 -0.27545817 -0.82367494 -516.63774 0 117500 -516.63774 -516.63774 0.11390949 0.17558285 0.088908787 0.077236847 -516.63774 0 117600 -516.63774 -516.63774 0.00027675837 -0.0019407887 -0.0011816978 0.0039527616 -516.63774 0 117700 -516.63774 -516.63774 7.1434667e-07 1.411469e-05 1.493761e-05 -2.690926e-05 -516.63774 0 117800 -516.63774 -516.63774 5.1612025e-08 7.7906594e-08 -7.6889179e-08 1.5381866e-07 -516.63774 0 117863 -516.63774 -516.63774 5.6676784e-09 8.9406022e-09 8.8829794e-09 -8.2054643e-10 -516.63774 0 Loop time of 0.406748 on 1 procs for 566 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.637707408 -516.637735902 -516.637735902 Force two-norm initial, final = 0.293781 1.71246e-11 Force max component initial, final = 0.264183 7.10347e-12 Final line search alpha, max atom move = 1 7.10347e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32897 | 0.32897 | 0.32897 | 0.0 | 80.88 Neigh | 0.0027671 | 0.0027671 | 0.0027671 | 0.0 | 0.68 Comm | 0.014042 | 0.014042 | 0.014042 | 0.0 | 3.45 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.17 Other | | 0.06015 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 117863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117863 -516.61186 -516.61186 280.60949 498.52687 205.39118 137.91042 -516.61186 0 117900 -516.61193 -516.61193 -4.7587145 -4.2387776 -6.0618785 -3.9754875 -516.61193 0 118000 -516.61193 -516.61193 -0.034683938 -0.37180713 0.41989526 -0.15213995 -516.61193 0 118100 -516.61193 -516.61193 -0.38829455 -0.55663664 0.052981223 -0.66122824 -516.61193 0 118164 -516.61193 -516.61193 -0.045917357 -0.070213891 -0.017521333 -0.050016848 -516.61193 0 Loop time of 0.189001 on 1 procs for 301 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 = -516.611862335 -516.6119337 -516.6119337 Force two-norm initial, final = 0.443175 9.53027e-05 Force max component initial, final = 0.396127 5.57919e-05 Final line search alpha, max atom move = 1 5.57919e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1521 | 0.1521 | 0.1521 | 0.0 | 80.47 Neigh | 0.0044036 | 0.0044036 | 0.0044036 | 0.0 | 2.33 Comm | 0.0073853 | 0.0073853 | 0.0073853 | 0.0 | 3.91 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.17 Other | | 0.02474 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 118164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118164 -516.5789 -516.5789 278.39475 560.04406 240.07154 35.068636 -516.5789 0 118200 -516.57894 -516.57894 1.9735676 1.2943417 0.96367514 3.6626859 -516.57894 0 118300 -516.57894 -516.57894 -0.36310665 -0.3726311 -0.69216535 -0.024523496 -516.57894 0 118400 -516.57894 -516.57894 -0.023176045 0.20978764 0.29070978 -0.57002556 -516.57894 0 118500 -516.57894 -516.57894 0.051771024 -0.083495955 0.10593883 0.1328702 -516.57894 0 118600 -516.57894 -516.57894 0.0015914343 0.0034314383 0.013520821 -0.012177957 -516.57894 0 118700 -516.57894 -516.57894 3.7354259e-06 7.5783504e-05 6.9974693e-05 -0.00013455192 -516.57894 0 118770 -516.57894 -516.57894 -3.9277599e-06 -1.5931423e-06 -1.8168242e-06 -8.3733131e-06 -516.57894 0 Loop time of 0.713346 on 1 procs for 606 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.578898346 -516.57893885 -516.57893885 Force two-norm initial, final = 0.485058 8.3886e-09 Force max component initial, final = 0.445076 6.65567e-09 Final line search alpha, max atom move = 1 6.65567e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59051 | 0.59051 | 0.59051 | 0.0 | 82.78 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.11 Comm | 0.014043 | 0.014043 | 0.014043 | 0.0 | 1.97 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.10 Other | | 0.1072 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 118770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118770 -516.54371 -516.54371 278.89756 639.41453 270.28252 -73.004371 -516.54371 0 118800 -516.54378 -516.54378 2.2838295 1.5467799 2.7467195 2.557989 -516.54378 0 118900 -516.54379 -516.54379 -0.04340526 0.022892443 -0.038681218 -0.11442701 -516.54379 0 119000 -516.54379 -516.54379 -0.00022428959 -0.0078459856 0.0060809545 0.0010921624 -516.54379 0 119100 -516.54379 -516.54379 2.0946042e-05 1.6860872e-05 2.0231922e-05 2.5745333e-05 -516.54379 0 119200 -516.54379 -516.54379 -1.8286788e-07 -9.3367147e-08 -3.1170836e-07 -1.4352814e-07 -516.54379 0 119270 -516.54379 -516.54379 2.1511194e-09 8.3359987e-09 2.2720023e-09 -4.1546429e-09 -516.54379 0 Loop time of 0.453172 on 1 procs for 500 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.543706911 -516.543785932 -516.543785932 Force two-norm initial, final = 0.555368 1.23829e-11 Force max component initial, final = 0.508228 6.62535e-12 Final line search alpha, max atom move = 1 6.62535e-12 Iterations, force evaluations = 500 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35806 | 0.35806 | 0.35806 | 0.0 | 79.01 Neigh | 0.010401 | 0.010401 | 0.010401 | 0.0 | 2.30 Comm | 0.022644 | 0.022644 | 0.022644 | 0.0 | 5.00 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.12 Other | | 0.0614 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119270 -516.51231 -516.51231 220.29298 692.52492 253.55896 -285.20493 -516.51231 0 119300 -516.51269 -516.51269 -3.3255731 -0.50168807 3.2161004 -12.691132 -516.51269 0 119400 -516.51272 -516.51272 -2.9315342 -6.3486501 -0.63190519 -1.8140474 -516.51272 0 119500 -516.51272 -516.51272 0.25984381 1.3193425 0.15064559 -0.69045667 -516.51272 0 119600 -516.51272 -516.51272 0.063998612 0.27926729 -0.074897309 -0.012374143 -516.51272 0 119700 -516.51272 -516.51272 -0.025078825 -0.024283056 -0.023654351 -0.02729907 -516.51272 0 119757 -516.51272 -516.51272 0.00020987615 8.2408209e-06 2.4100919e-06 0.00061897755 -516.51272 0 Loop time of 0.52218 on 1 procs for 487 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.512313552 -516.512722746 -516.512722746 Force two-norm initial, final = 0.633312 7.18582e-07 Force max component initial, final = 0.550518 4.92165e-07 Final line search alpha, max atom move = 1 4.92165e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41911 | 0.41911 | 0.41911 | 0.0 | 80.26 Neigh | 0.021197 | 0.021197 | 0.021197 | 0.0 | 4.06 Comm | 0.01561 | 0.01561 | 0.01561 | 0.0 | 2.99 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.11 Other | | 0.06557 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119757 -516.49466 -516.49466 117.39837 750.17283 195.83993 -593.81763 -516.49466 0 119800 -516.49639 -516.49639 -58.211702 -130.6632 15.942187 -59.914097 -516.49639 0 119900 -516.49648 -516.49648 12.841919 8.2037546 19.742651 10.57935 -516.49648 0 120000 -516.49649 -516.49649 -0.040423049 -0.067638049 -0.074582884 0.020951785 -516.49649 0 120100 -516.49649 -516.49649 -0.059000836 -0.021689684 0.063798698 -0.21911152 -516.49649 0 120200 -516.49649 -516.49649 0.0008455352 -0.010256711 0.0089758961 0.0038174209 -516.49649 0 120300 -516.49649 -516.49649 -0.012114314 -0.010527235 -0.017248428 -0.0085672785 -516.49649 0 120400 -516.49649 -516.49649 0.0024691899 0.0014857298 0.0015571832 0.0043646567 -516.49649 0 120500 -516.49649 -516.49649 -2.0787842e-06 1.2134711e-05 -0.00011006871 9.1697642e-05 -516.49649 0 120600 -516.49649 -516.49649 -5.4486944e-07 -2.2836994e-07 -5.0359368e-07 -9.026447e-07 -516.49649 0 120651 -516.49649 -516.49649 1.180105e-08 6.0852885e-09 8.4345014e-09 2.0883361e-08 -516.49649 0 Loop time of 0.638994 on 1 procs for 894 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.494663878 -516.496487527 -516.496487527 Force two-norm initial, final = 0.791435 1.92394e-11 Force max component initial, final = 0.596384 1.66058e-11 Final line search alpha, max atom move = 1 1.66058e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51466 | 0.51466 | 0.51466 | 0.0 | 80.54 Neigh | 0.025249 | 0.025249 | 0.025249 | 0.0 | 3.95 Comm | 0.022906 | 0.022906 | 0.022906 | 0.0 | 3.58 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.18 Other | | 0.07488 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 75 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 : 120651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120651 -516.50222 -516.50222 37.65747 938.26586 103.2588 -928.55225 -516.50222 0 120700 -516.50705 -516.50705 -190.01813 -157.46344 -231.59397 -180.99699 -516.50705 0 120800 -516.50737 -516.50737 0.073825645 -3.2907845 -4.5850839 8.0973453 -516.50737 0 120900 -516.50738 -516.50738 0.10142965 0.59147377 0.73869335 -1.0258782 -516.50738 0 121000 -516.50739 -516.50739 -0.17805006 -0.73181218 0.4955073 -0.29784529 -516.50739 0 121100 -516.50739 -516.50739 -0.097189807 -0.097329539 -0.31459922 0.12035933 -516.50739 0 121200 -516.50739 -516.50739 -0.077809266 -0.083458462 -0.16921447 0.019245134 -516.50739 0 121300 -516.50739 -516.50739 0.067272081 0.036611047 0.13833011 0.026875085 -516.50739 0 121400 -516.50739 -516.50739 -0.021937086 -0.020928485 -0.0055405244 -0.039342249 -516.50739 0 121500 -516.50739 -516.50739 0.00039019618 -0.0021607921 -3.3841094e-05 0.0033652218 -516.50739 0 121566 -516.50739 -516.50739 1.3482462e-05 5.8164278e-05 -2.9329634e-05 1.1612743e-05 -516.50739 0 Loop time of 0.685123 on 1 procs for 915 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.502221406 -516.507385225 -516.507385225 Force two-norm initial, final = 1.07897 1.56648e-07 Force max component initial, final = 0.74584 4.62074e-08 Final line search alpha, max atom move = 1 4.62074e-08 Iterations, force evaluations = 915 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53667 | 0.53667 | 0.53667 | 0.0 | 78.33 Neigh | 0.02272 | 0.02272 | 0.02272 | 0.0 | 3.32 Comm | 0.022819 | 0.022819 | 0.022819 | 0.0 | 3.33 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.17 Other | | 0.1015 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 121566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121566 -516.54226 -516.54226 -39.993494 990.72501 38.127717 -1148.8332 -516.54226 0 121600 -516.5494 -516.5494 -1.9586988 -59.993082 54.57176 -0.45477425 -516.5494 0 121700 -516.55023 -516.55023 -9.6560881 -15.695747 -11.166871 -2.1056465 -516.55023 0 121800 -516.55025 -516.55025 -0.034406595 -0.69853133 -1.3457166 1.9410281 -516.55025 0 121900 -516.55025 -516.55025 1.9952317 3.5526639 -0.7414726 3.1745037 -516.55025 0 122000 -516.55025 -516.55025 0.2409545 -0.012093891 0.69345484 0.041502555 -516.55025 0 122100 -516.55025 -516.55025 0.068840202 0.23285559 0.039868128 -0.06620311 -516.55025 0 122200 -516.55025 -516.55025 0.030703944 0.054744257 -0.026628698 0.063996273 -516.55025 0 122300 -516.55025 -516.55025 0.043435818 0.027504703 0.057881205 0.044921546 -516.55025 0 122400 -516.55025 -516.55025 -9.2406524e-06 -2.3224278e-05 1.8955544e-05 -2.3453223e-05 -516.55025 0 122500 -516.55025 -516.55025 -2.1783069e-07 6.1869448e-07 -8.8826169e-07 -3.8392485e-07 -516.55025 0 122508 -516.55025 -516.55025 -7.5659558e-08 -6.5201518e-08 -8.9862363e-08 -7.1914794e-08 -516.55025 0 Loop time of 0.70077 on 1 procs for 942 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.542259754 -516.550249075 -516.550249075 Force two-norm initial, final = 1.24151 1.45982e-10 Force max component initial, final = 0.912936 7.13856e-11 Final line search alpha, max atom move = 1 7.13856e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54124 | 0.54124 | 0.54124 | 0.0 | 77.23 Neigh | 0.03403 | 0.03403 | 0.03403 | 0.0 | 4.86 Comm | 0.030815 | 0.030815 | 0.030815 | 0.0 | 4.40 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.03 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.16 Other | | 0.09335 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122508 -516.61817 -516.61817 -248.25043 659.49435 -6.2264125 -1398.0192 -516.61817 0 122600 -516.62919 -516.62919 41.004442 96.041794 8.6371385 18.334393 -516.62919 0 122700 -516.62933 -516.62933 3.9056735 2.4924659 5.2908246 3.9337302 -516.62933 0 122800 -516.62933 -516.62933 0.97301124 1.0757969 3.4372502 -1.5940134 -516.62933 0 122900 -516.62933 -516.62933 1.2700595 2.6859884 0.69993872 0.42425139 -516.62933 0 122999 -516.62933 -516.62933 0.001917465 0.0023667543 0.0019372381 0.0014484026 -516.62933 0 Loop time of 0.354171 on 1 procs for 491 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.618173745 -516.629329652 -516.629329652 Force two-norm initial, final = 1.28034 4.11763e-06 Force max component initial, final = 1.11047 1.87846e-06 Final line search alpha, max atom move = 1 1.87846e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25011 | 0.25011 | 0.25011 | 0.0 | 70.62 Neigh | 0.026747 | 0.026747 | 0.026747 | 0.0 | 7.55 Comm | 0.034598 | 0.034598 | 0.034598 | 0.0 | 9.77 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.16 Other | | 0.04207 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122999 -516.7295 -516.7295 -356.14982 275.68015 55.936001 -1400.0656 -516.7295 0 123000 -516.72981 -516.72981 251.41872 389.6851 314.28421 50.286858 -516.72981 0 123100 -516.7386 -516.7386 -159.25998 -118.09909 -155.14271 -204.53815 -516.7386 0 123200 -516.7387 -516.7387 2.0964086 2.3100713 3.1383315 0.84082294 -516.7387 0 123300 -516.7387 -516.7387 -0.68100832 -1.0359122 -1.2280599 0.22094715 -516.7387 0 123400 -516.7387 -516.7387 0.13771676 -0.025396896 0.57480826 -0.13626108 -516.7387 0 123500 -516.7387 -516.7387 0.0090765009 0.010792848 0.00075510519 0.015681549 -516.7387 0 123600 -516.7387 -516.7387 0.00020609268 0.00011507997 0.00042302399 8.017408e-05 -516.7387 0 123660 -516.7387 -516.7387 5.8053363e-05 0.00012998089 -8.6228984e-05 0.00013040818 -516.7387 0 Loop time of 0.506735 on 1 procs for 661 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.729497008 -516.738703697 -516.738703697 Force two-norm initial, final = 1.19231 1.63581e-07 Force max component initial, final = 1.11146 1.03541e-07 Final line search alpha, max atom move = 1 1.03541e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39823 | 0.39823 | 0.39823 | 0.0 | 78.59 Neigh | 0.031918 | 0.031918 | 0.031918 | 0.0 | 6.30 Comm | 0.018785 | 0.018785 | 0.018785 | 0.0 | 3.71 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.17 Other | | 0.0568 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 93 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 : 123660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123660 -516.85577 -516.85577 -459.47126 -206.65696 153.16863 -1324.9254 -516.85577 0 123700 -516.86248 -516.86248 -52.115282 -47.204791 -37.049104 -72.091951 -516.86248 0 123800 -516.86286 -516.86286 -29.373689 -45.418754 -24.734955 -17.967359 -516.86286 0 123900 -516.86287 -516.86287 1.4953339 -0.41546675 4.3583678 0.54310066 -516.86287 0 124000 -516.86287 -516.86287 0.14234722 -0.10642198 0.49086547 0.04259816 -516.86287 0 124074 -516.86287 -516.86287 -0.1164951 -0.19977688 -0.11577555 -0.03393287 -516.86287 0 Loop time of 0.290761 on 1 procs for 414 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 = -516.855766135 -516.862868146 -516.862868146 Force two-norm initial, final = 1.12758 0.000186895 Force max component initial, final = 1.05133 0.000158469 Final line search alpha, max atom move = 1 0.000158469 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20693 | 0.20693 | 0.20693 | 0.0 | 71.17 Neigh | 0.034743 | 0.034743 | 0.034743 | 0.0 | 11.95 Comm | 0.013099 | 0.013099 | 0.013099 | 0.0 | 4.51 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.03 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.18 Other | | 0.03539 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 124074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124074 -516.98042 -516.98042 -455.91831 -491.69213 266.2078 -1142.2706 -516.98042 0 124100 -516.98458 -516.98458 15.269228 56.400688 -37.675881 27.082876 -516.98458 0 124200 -516.98501 -516.98501 -4.73606 12.761995 -9.5757187 -17.394456 -516.98501 0 124300 -516.98501 -516.98501 -2.4228482 0.058803343 -6.2133914 -1.1139566 -516.98501 0 124400 -516.98501 -516.98501 -0.038753163 0.012049557 -0.026876984 -0.10143206 -516.98501 0 124500 -516.98501 -516.98501 -0.00045396098 0.00080903592 -0.0020179478 -0.000152971 -516.98501 0 124505 -516.98501 -516.98501 0.00048438474 -0.0013559555 -1.6755924e-05 0.0028258657 -516.98501 0 Loop time of 0.282012 on 1 procs for 431 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 = -516.980423886 -516.98501068 -516.98501068 Force two-norm initial, final = 1.05304 2.50345e-06 Force max component initial, final = 0.906037 2.24157e-06 Final line search alpha, max atom move = 1 2.24157e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2119 | 0.2119 | 0.2119 | 0.0 | 75.14 Neigh | 0.021687 | 0.021687 | 0.021687 | 0.0 | 7.69 Comm | 0.011925 | 0.011925 | 0.011925 | 0.0 | 4.23 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.04 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.17 Other | | 0.03591 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 124505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124505 -517.08159 -517.08159 -442.05495 -760.61062 350.01035 -915.56456 -517.08159 0 124600 -517.0843 -517.0843 16.788877 14.779732 13.496266 22.090633 -517.0843 0 124700 -517.08431 -517.08431 -0.70058481 -0.67550053 -0.53557994 -0.89067395 -517.08431 0 124800 -517.08431 -517.08431 -0.13441485 0.032490062 -0.010944529 -0.42479007 -517.08431 0 124900 -517.08431 -517.08431 0.00070709844 0.0061199752 -0.0080153418 0.0040166619 -517.08431 0 125000 -517.08431 -517.08431 7.234748e-05 7.2769446e-05 7.27753e-05 7.1497694e-05 -517.08431 0 125100 -517.08431 -517.08431 3.4527197e-08 1.23738e-07 -3.4403675e-08 1.4247269e-08 -517.08431 0 125139 -517.08431 -517.08431 -2.0086764e-08 2.2499747e-08 2.1831477e-08 -1.0459152e-07 -517.08431 0 Loop time of 0.417016 on 1 procs for 634 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 = -517.0815919 -517.084305954 -517.084305954 Force two-norm initial, final = 1.01223 1.01789e-10 Force max component initial, final = 0.726004 8.29375e-11 Final line search alpha, max atom move = 1 8.29375e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32187 | 0.32187 | 0.32187 | 0.0 | 77.18 Neigh | 0.023103 | 0.023103 | 0.023103 | 0.0 | 5.54 Comm | 0.01725 | 0.01725 | 0.01725 | 0.0 | 4.14 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.18 Other | | 0.05391 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 125139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125139 -517.14368 -517.14368 -374.3833 -905.85123 415.75609 -633.05477 -517.14368 0 125200 -517.14496 -517.14496 -9.9464765 -31.663766 25.213356 -23.38902 -517.14496 0 125300 -517.14499 -517.14499 6.959507 -4.8455323 19.399899 6.3241544 -517.14499 0 125400 -517.14499 -517.14499 1.2599102 1.0334204 0.92562782 1.8206823 -517.14499 0 125500 -517.14499 -517.14499 -0.018823037 -0.14011301 0.031926601 0.051717293 -517.14499 0 125600 -517.14499 -517.14499 0.03833916 0.1129137 0.079655852 -0.077552076 -517.14499 0 125700 -517.14499 -517.14499 -0.0010144879 -0.0019104511 -0.0030092362 0.0018762237 -517.14499 0 125721 -517.14499 -517.14499 -0.021909628 -0.021446551 -0.025105671 -0.019176663 -517.14499 0 Loop time of 0.529803 on 1 procs for 582 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.143679465 -517.144985784 -517.144985784 Force two-norm initial, final = 0.94946 3.31496e-05 Force max component initial, final = 0.718131 1.98935e-05 Final line search alpha, max atom move = 1 1.98935e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35937 | 0.35937 | 0.35937 | 0.0 | 67.83 Neigh | 0.041269 | 0.041269 | 0.041269 | 0.0 | 7.79 Comm | 0.013102 | 0.013102 | 0.013102 | 0.0 | 2.47 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.11 Other | | 0.1154 | | | 21.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 125721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125721 -517.15974 -517.15974 -123.35249 -709.68333 559.20888 -219.58303 -517.15974 0 125800 -517.16 -517.16 -1.3861683 -0.61038003 -1.5144005 -2.0337243 -517.16 0 125900 -517.16 -517.16 0.17649665 0.21616157 0.017014051 0.29631433 -517.16 0 126000 -517.16 -517.16 0.032947333 0.070490743 0.11179099 -0.083439735 -517.16 0 126100 -517.16 -517.16 0.055415782 0.11179059 -0.0174042 0.071860958 -517.16 0 126112 -517.16 -517.16 0.011575249 -0.065503376 0.06170654 0.038522585 -517.16 0 Loop time of 0.235849 on 1 procs for 391 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.159741885 -517.159999167 -517.159999167 Force two-norm initial, final = 0.738394 7.8086e-05 Force max component initial, final = 0.562506 5.19314e-05 Final line search alpha, max atom move = 1 5.19314e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.195 | 0.195 | 0.195 | 0.0 | 82.68 Neigh | 0.0044775 | 0.0044775 | 0.0044775 | 0.0 | 1.90 Comm | 0.0078804 | 0.0078804 | 0.0078804 | 0.0 | 3.34 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.15 Other | | 0.02808 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 126112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126112 -517.10894 -517.10894 290.38115 169.55309 187.65323 513.93714 -517.10894 0 126200 -517.10965 -517.10965 18.006611 70.996396 -19.596464 2.6199011 -517.10965 0 126300 -517.10967 -517.10967 -0.30517807 1.0810248 0.031994048 -2.028553 -517.10967 0 126400 -517.10967 -517.10967 0.0048197131 -0.04325019 0.0024737566 0.055235573 -517.10967 0 126412 -517.10967 -517.10967 0.12199335 0.21944637 0.10088253 0.045651158 -517.10967 0 Loop time of 0.171461 on 1 procs for 300 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.108935288 -517.109667753 -517.109667753 Force two-norm initial, final = 0.471427 0.000195556 Force max component initial, final = 0.407329 0.000173951 Final line search alpha, max atom move = 1 0.000173951 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13436 | 0.13436 | 0.13436 | 0.0 | 78.36 Neigh | 0.013407 | 0.013407 | 0.013407 | 0.0 | 7.82 Comm | 0.0062692 | 0.0062692 | 0.0062692 | 0.0 | 3.66 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.03 Modify | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.14 Other | | 0.01713 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 126412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126412 -517.07699 -517.07699 79.713077 -480.59676 547.76383 171.97216 -517.07699 0 126500 -517.07724 -517.07724 3.0544664 3.7861052 0.31752062 5.0597734 -517.07724 0 126600 -517.07724 -517.07724 0.049429193 0.036228236 -0.19817825 0.3102376 -517.07724 0 126700 -517.07724 -517.07724 0.018845094 0.00010159391 0.04436389 0.012069799 -517.07724 0 126800 -517.07724 -517.07724 0.0029247447 0.0056234772 0.00097932109 0.0021714358 -517.07724 0 126894 -517.07724 -517.07724 0.00059925662 0.0010126746 0.00023884882 0.00054624641 -517.07724 0 Loop time of 0.252419 on 1 procs for 482 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.076993498 -517.077236192 -517.077236192 Force two-norm initial, final = 0.596634 9.92889e-07 Force max component initial, final = 0.434204 8.02964e-07 Final line search alpha, max atom move = 1 8.02964e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20511 | 0.20511 | 0.20511 | 0.0 | 81.26 Neigh | 0.0067668 | 0.0067668 | 0.0067668 | 0.0 | 2.68 Comm | 0.009311 | 0.009311 | 0.009311 | 0.0 | 3.69 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.17 Other | | 0.03073 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 126894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126894 -517.01263 -517.01263 222.26081 -402.49329 527.37857 541.89715 -517.01263 0 126900 -517.01333 -517.01333 -82.370292 -173.71902 137.33072 -210.72258 -517.01333 0 127000 -517.01363 -517.01363 0.44618915 6.0314485 -1.79303 -2.899851 -517.01363 0 127100 -517.01363 -517.01363 0.42656288 0.41937842 0.50078938 0.35952084 -517.01363 0 127200 -517.01363 -517.01363 0.10176253 0.036409926 0.17253378 0.096343873 -517.01363 0 127300 -517.01363 -517.01363 -0.13707738 0.10045189 -0.5918418 0.080157757 -517.01363 0 127400 -517.01363 -517.01363 -0.0075512496 0.0070143733 -0.0077691394 -0.021898983 -517.01363 0 127500 -517.01363 -517.01363 -0.0038563921 -0.00091570099 -0.0069679354 -0.0036855397 -517.01363 0 127600 -517.01363 -517.01363 7.569458e-05 7.6533776e-05 7.3234943e-05 7.7315021e-05 -517.01363 0 127668 -517.01363 -517.01363 -2.7551866e-09 4.458084e-09 -7.4194818e-09 -5.3041621e-09 -517.01363 0 Loop time of 0.365024 on 1 procs for 774 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 = -517.012631571 -517.013634821 -517.013634821 Force two-norm initial, final = 0.693287 5.90825e-11 Force max component initial, final = 0.429574 1.37428e-11 Final line search alpha, max atom move = 1 1.37428e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28701 | 0.28701 | 0.28701 | 0.0 | 78.63 Neigh | 0.017595 | 0.017595 | 0.017595 | 0.0 | 4.82 Comm | 0.015026 | 0.015026 | 0.015026 | 0.0 | 4.12 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.04 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.19 Other | | 0.04456 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 127668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127668 -516.92824 -516.92824 369.77815 -274.9586 516.46557 867.82748 -516.92824 0 127700 -516.93033 -516.93033 -47.254889 -194.62739 109.09165 -56.228933 -516.93033 0 127800 -516.93053 -516.93053 -4.8514237 -6.3368465 0.36785935 -8.585284 -516.93053 0 127900 -516.93053 -516.93053 0.32637446 1.1086066 0.76696557 -0.89644883 -516.93053 0 128000 -516.93053 -516.93053 0.071011178 0.2157613 0.035585426 -0.038313195 -516.93053 0 128100 -516.93053 -516.93053 -0.0041598919 -0.0074889126 -0.0066517886 0.0016610255 -516.93053 0 128126 -516.93053 -516.93053 0.013854484 0.025368058 0.010711083 0.0054843097 -516.93053 0 Loop time of 0.231937 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.928240509 -516.930533478 -516.930533478 Force two-norm initial, final = 0.856165 2.2889e-05 Force max component initial, final = 0.68804 2.01208e-05 Final line search alpha, max atom move = 1 2.01208e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18301 | 0.18301 | 0.18301 | 0.0 | 78.90 Neigh | 0.010363 | 0.010363 | 0.010363 | 0.0 | 4.47 Comm | 0.0094299 | 0.0094299 | 0.0094299 | 0.0 | 4.07 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.04 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.17 Other | | 0.02866 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 128126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128126 -516.83728 -516.83728 579.06046 3.4644752 563.91984 1169.7971 -516.83728 0 128200 -516.84154 -516.84154 -50.312845 13.051929 -34.277485 -129.71298 -516.84154 0 128300 -516.84161 -516.84161 -1.8793342 -2.3937602 -3.8834654 0.63922293 -516.84161 0 128400 -516.84161 -516.84161 1.1159703 0.41608374 1.039927 1.8919003 -516.84161 0 128500 -516.84161 -516.84161 -0.02730778 -0.0053253094 -0.085901334 0.0093033015 -516.84161 0 128600 -516.84161 -516.84161 -0.00071141704 0.019047629 0.0098043717 -0.030986252 -516.84161 0 128700 -516.84161 -516.84161 0.0093004124 0.0089207775 0.017373604 0.0016068553 -516.84161 0 128800 -516.84161 -516.84161 0.00068767361 0.0013024429 0.00047500214 0.00028557575 -516.84161 0 128885 -516.84161 -516.84161 -9.3599309e-08 -3.2404195e-07 4.6481473e-07 -4.2157071e-07 -516.84161 0 Loop time of 0.396411 on 1 procs for 759 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.837283124 -516.841613496 -516.841613496 Force two-norm initial, final = 1.06852 3.70631e-09 Force max component initial, final = 0.927669 7.92061e-10 Final line search alpha, max atom move = 1 7.92061e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31224 | 0.31224 | 0.31224 | 0.0 | 78.77 Neigh | 0.021439 | 0.021439 | 0.021439 | 0.0 | 5.41 Comm | 0.015524 | 0.015524 | 0.015524 | 0.0 | 3.92 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.17 Other | | 0.04643 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128885 -516.75624 -516.75624 787.68662 372.78831 555.1744 1435.0971 -516.75624 0 128900 -516.76198 -516.76198 -236.76444 288.84139 -480.91893 -518.21578 -516.76198 0 129000 -516.76347 -516.76347 15.898132 19.876903 39.047952 -11.230458 -516.76347 0 129100 -516.76348 -516.76348 -0.17782936 -0.40726579 0.90902501 -1.0352473 -516.76348 0 129200 -516.76348 -516.76348 0.050809548 0.049687093 -0.50350307 0.60624462 -516.76348 0 129300 -516.76348 -516.76348 0.0014016557 -0.00060093107 -0.0015195683 0.0063254664 -516.76348 0 129400 -516.76348 -516.76348 -2.8283137e-06 -2.1107058e-05 -1.1995358e-05 2.4617475e-05 -516.76348 0 129500 -516.76348 -516.76348 2.0442742e-05 2.1903226e-06 3.0523975e-05 2.8613929e-05 -516.76348 0 129600 -516.76348 -516.76348 1.9189373e-08 6.5482036e-09 3.700456e-08 1.4015356e-08 -516.76348 0 129697 -516.76348 -516.76348 -1.1924106e-08 -9.4233402e-09 -1.4439432e-08 -1.1909547e-08 -516.76348 0 Loop time of 0.409688 on 1 procs for 812 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 = -516.756235508 -516.763483553 -516.763483553 Force two-norm initial, final = 1.30478 2.14398e-11 Force max component initial, final = 1.1385 1.14613e-11 Final line search alpha, max atom move = 1 1.14613e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31965 | 0.31965 | 0.31965 | 0.0 | 78.02 Neigh | 0.01991 | 0.01991 | 0.01991 | 0.0 | 4.86 Comm | 0.018706 | 0.018706 | 0.018706 | 0.0 | 4.57 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.04 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.18 Other | | 0.05055 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 129697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129697 -516.7044 -516.7044 913.14862 762.71176 384.93855 1591.7955 -516.7044 0 129700 -516.70564 -516.70564 1196.6382 673.85607 1098.5204 1817.5382 -516.70564 0 129800 -516.71416 -516.71416 -3.6265877 -10.717305 3.5082491 -3.6707073 -516.71416 0 129900 -516.71434 -516.71434 0.11744019 -1.8979208 -1.0658319 3.3160732 -516.71434 0 130000 -516.71434 -516.71434 0.31573793 0.82440741 -0.043649681 0.16645604 -516.71434 0 130100 -516.71434 -516.71434 -0.20726709 -0.23768592 -0.25721009 -0.12690525 -516.71434 0 130200 -516.71434 -516.71434 -0.0023495434 0.0012832508 -0.0064477631 -0.0018841179 -516.71434 0 130300 -516.71434 -516.71434 -0.00074760925 -0.00052734734 -0.00079021828 -0.00092526212 -516.71434 0 130400 -516.71434 -516.71434 -3.8455761e-05 -0.00030204315 3.5534703e-05 0.00015114117 -516.71434 0 130500 -516.71434 -516.71434 5.5069932e-05 -0.00012864817 0.00018360618 0.00011025179 -516.71434 0 130600 -516.71434 -516.71434 1.6271751e-06 1.0318566e-06 2.7473096e-06 1.1023591e-06 -516.71434 0 130700 -516.71434 -516.71434 5.0357156e-08 4.1667272e-08 4.1971384e-08 6.7432812e-08 -516.71434 0 130726 -516.71434 -516.71434 1.7587904e-08 7.4535872e-10 2.981182e-08 2.2206533e-08 -516.71434 0 Loop time of 0.547802 on 1 procs for 1029 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.704396001 -516.714337566 -516.714337566 Force two-norm initial, final = 1.48777 5.72178e-11 Force max component initial, final = 1.26354 2.36832e-11 Final line search alpha, max atom move = 1 2.36832e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44104 | 0.44104 | 0.44104 | 0.0 | 80.51 Neigh | 0.021078 | 0.021078 | 0.021078 | 0.0 | 3.85 Comm | 0.020828 | 0.020828 | 0.020828 | 0.0 | 3.80 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.16 Other | | 0.06378 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130726 -516.68861 -516.68861 660.12955 652.45924 212.38317 1115.5462 -516.68861 0 130800 -516.69346 -516.69346 3.4391601 3.7027899 18.906084 -12.291393 -516.69346 0 130900 -516.69361 -516.69361 -1.8900451 -2.9853783 -1.0676013 -1.6171558 -516.69361 0 131000 -516.69361 -516.69361 0.17110066 4.422998 -2.1002212 -1.8094748 -516.69361 0 131100 -516.69361 -516.69361 -0.13611066 -0.13322279 -0.10790133 -0.16720786 -516.69361 0 131200 -516.69361 -516.69361 0.023205517 0.059473734 0.0090101131 0.0011327046 -516.69361 0 131300 -516.69361 -516.69361 -0.00016639146 -0.00027150004 -2.4954464e-05 -0.00020271987 -516.69361 0 131400 -516.69361 -516.69361 -6.6326535e-07 -8.019964e-07 -5.3880573e-06 4.2002576e-06 -516.69361 0 131500 -516.69361 -516.69361 4.1695801e-07 6.8504633e-07 3.8421438e-07 1.8161332e-07 -516.69361 0 131590 -516.69361 -516.69361 1.0547281e-09 -9.0281968e-09 1.6107945e-08 -3.9155642e-09 -516.69361 0 Loop time of 0.703614 on 1 procs for 864 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 = -516.688613776 -516.693611878 -516.693611878 Force two-norm initial, final = 1.07649 1.77363e-11 Force max component initial, final = 0.886143 1.28032e-11 Final line search alpha, max atom move = 1 1.28032e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54696 | 0.54696 | 0.54696 | 0.0 | 77.74 Neigh | 0.021625 | 0.021625 | 0.021625 | 0.0 | 3.07 Comm | 0.018661 | 0.018661 | 0.018661 | 0.0 | 2.65 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.13 Other | | 0.1153 | | | 16.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131590 -516.6865 -516.6865 259.83228 264.58989 65.397292 449.50965 -516.6865 0 131600 -516.68706 -516.68706 3.6733785 -316.01703 91.094288 235.94287 -516.68706 0 131700 -516.68729 -516.68729 -3.5996241 -2.8788602 -8.9885785 1.0685662 -516.68729 0 131800 -516.68729 -516.68729 0.050413861 0.078085256 0.094339791 -0.021183463 -516.68729 0 131900 -516.68729 -516.68729 0.084725693 0.0087403737 0.10575225 0.13968446 -516.68729 0 132000 -516.68729 -516.68729 0.0023532963 0.0021273335 0.0023074678 0.0026250876 -516.68729 0 132091 -516.68729 -516.68729 -5.1344406e-07 -8.7223598e-06 7.7551486e-06 -5.7312094e-07 -516.68729 0 Loop time of 0.256595 on 1 procs for 501 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 = -516.686502217 -516.687291233 -516.687291233 Force two-norm initial, final = 0.431365 9.45265e-09 Force max component initial, final = 0.357261 6.93315e-09 Final line search alpha, max atom move = 1 6.93315e-09 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19937 | 0.19937 | 0.19937 | 0.0 | 77.70 Neigh | 0.015529 | 0.015529 | 0.015529 | 0.0 | 6.05 Comm | 0.010475 | 0.010475 | 0.010475 | 0.0 | 4.08 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.04 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.16 Other | | 0.03071 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 47 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 : 132091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132091 -516.69025 -516.69025 -113.86012 -142.21806 -32.986898 -166.37539 -516.69025 0 132100 -516.69036 -516.69036 49.780766 106.75462 84.084762 -41.497086 -516.69036 0 132200 -516.69041 -516.69041 5.9469838 10.346407 5.1594018 2.3351422 -516.69041 0 132300 -516.69041 -516.69041 0.16881446 0.0069888433 0.32938201 0.17007254 -516.69041 0 132400 -516.69041 -516.69041 0.0049863842 0.0016769671 0.0025613368 0.010720849 -516.69041 0 132410 -516.69041 -516.69041 0.0075332194 0.01029092 0.0079431676 0.0043655699 -516.69041 0 Loop time of 0.170126 on 1 procs for 319 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 = -516.690247764 -516.690406071 -516.690406071 Force two-norm initial, final = 0.183583 1.09492e-05 Force max component initial, final = 0.13226 8.18042e-06 Final line search alpha, max atom move = 1 8.18042e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13301 | 0.13301 | 0.13301 | 0.0 | 78.18 Neigh | 0.0082622 | 0.0082622 | 0.0082622 | 0.0 | 4.86 Comm | 0.0069656 | 0.0069656 | 0.0069656 | 0.0 | 4.09 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.19 Other | | 0.02151 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9422 Ave neighs/atom = 81.2241 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 : 132410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132410 -516.70193 -516.70193 -496.35801 -553.02159 -179.23145 -756.82098 -516.70193 0 132500 -516.7046 -516.7046 -6.966289 -18.543429 39.658185 -42.013623 -516.7046 0 132600 -516.70464 -516.70464 0.68906938 2.4208382 1.5643891 -1.9180192 -516.70464 0 132700 -516.70464 -516.70464 -0.097993442 0.14525328 -0.46199801 0.022764401 -516.70464 0 132800 -516.70464 -516.70464 -0.0087181007 0.028122836 0.00049623588 -0.054773374 -516.70464 0 132877 -516.70464 -516.70464 -0.0029378201 -0.0066216082 0.002102461 -0.004294313 -516.70464 0 Loop time of 0.36839 on 1 procs for 467 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.701929504 -516.704637057 -516.704637057 Force two-norm initial, final = 0.786918 8.86684e-06 Force max component initial, final = 0.601578 5.26242e-06 Final line search alpha, max atom move = 1 5.26242e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28007 | 0.28007 | 0.28007 | 0.0 | 76.03 Neigh | 0.026665 | 0.026665 | 0.026665 | 0.0 | 7.24 Comm | 0.013272 | 0.013272 | 0.013272 | 0.0 | 3.60 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.15 Other | | 0.04776 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 132877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132877 -516.73277 -516.73277 -750.5259 -734.57203 -352.27565 -1164.73 -516.73277 0 132900 -516.7386 -516.7386 -249.08152 -305.33237 -532.34642 90.434235 -516.7386 0 133000 -516.73936 -516.73936 2.798797 -0.55465859 4.3781663 4.5728832 -516.73936 0 133100 -516.73937 -516.73937 1.8089811 5.9149428 2.9230647 -3.4110643 -516.73937 0 133200 -516.73937 -516.73937 1.0191581 0.68944485 0.76722122 1.6008083 -516.73937 0 133300 -516.73937 -516.73937 0.00033636207 0.027441834 -0.028445458 0.002012711 -516.73937 0 133400 -516.73937 -516.73937 0.00012221707 -0.00083330469 0.0013356232 -0.00013566729 -516.73937 0 133500 -516.73937 -516.73937 5.5463133e-07 -7.365902e-06 7.0492833e-06 1.9805127e-06 -516.73937 0 133530 -516.73937 -516.73937 2.932675e-07 3.40306e-06 -2.0893012e-06 -4.339564e-07 -516.73937 0 Loop time of 0.470921 on 1 procs for 653 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.732774529 -516.739373398 -516.739373398 Force two-norm initial, final = 1.1749 3.19757e-09 Force max component initial, final = 0.92546 2.70318e-09 Final line search alpha, max atom move = 1 2.70318e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35293 | 0.35293 | 0.35293 | 0.0 | 74.94 Neigh | 0.026053 | 0.026053 | 0.026053 | 0.0 | 5.53 Comm | 0.04128 | 0.04128 | 0.04128 | 0.0 | 8.77 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.14 Other | | 0.04985 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133530 -516.79611 -516.79611 -806.10142 -594.483 -509.59475 -1314.2265 -516.79611 0 133600 -516.8036 -516.8036 93.323119 73.36585 139.54656 67.056945 -516.8036 0 133700 -516.80375 -516.80375 2.1527802 0.70291131 4.698528 1.0569014 -516.80375 0 133800 -516.80375 -516.80375 0.6456242 0.82082288 0.54408472 0.571965 -516.80375 0 133900 -516.80375 -516.80375 0.53527108 0.28836996 0.89446971 0.42297359 -516.80375 0 134000 -516.80375 -516.80375 -0.0016979187 0.007019709 -0.0059803381 -0.006133127 -516.80375 0 134100 -516.80375 -516.80375 -0.002245423 -0.0074230158 0.01288473 -0.012197983 -516.80375 0 134162 -516.80375 -516.80375 -0.0016765878 -0.012418401 -0.0094314184 0.016820056 -516.80375 0 Loop time of 0.359444 on 1 procs for 632 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 = -516.7961136 -516.803752654 -516.803752654 Force two-norm initial, final = 1.2677 2.01944e-05 Force max component initial, final = 1.04363 1.33541e-05 Final line search alpha, max atom move = 1 1.33541e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27247 | 0.27247 | 0.27247 | 0.0 | 75.80 Neigh | 0.025503 | 0.025503 | 0.025503 | 0.0 | 7.10 Comm | 0.015338 | 0.015338 | 0.015338 | 0.0 | 4.27 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.18 Other | | 0.04538 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 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 : 134162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134162 -516.87997 -516.87997 -621.52713 -192.38527 -568.37451 -1103.8216 -516.87997 0 134200 -516.88464 -516.88464 -7.9959289 -2.4655781 -4.3163545 -17.205854 -516.88464 0 134300 -516.8849 -516.8849 2.8620516 3.100173 10.011818 -4.5258359 -516.8849 0 134400 -516.8849 -516.8849 -1.0467124 -2.6041893 -1.4574268 0.92147895 -516.8849 0 134500 -516.8849 -516.8849 0.25430348 0.16604797 -0.75096024 1.3478227 -516.8849 0 134579 -516.8849 -516.8849 0.043259603 0.024691415 0.058863859 0.046223535 -516.8849 0 Loop time of 0.244095 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.879966327 -516.884900952 -516.884900952 Force two-norm initial, final = 1.04171 7.33834e-05 Force max component initial, final = 0.876025 4.67006e-05 Final line search alpha, max atom move = 1 4.67006e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18278 | 0.18278 | 0.18278 | 0.0 | 74.88 Neigh | 0.019613 | 0.019613 | 0.019613 | 0.0 | 8.03 Comm | 0.010604 | 0.010604 | 0.010604 | 0.0 | 4.34 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.18 Other | | 0.03058 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134579 -516.96366 -516.96366 -404.34807 144.0215 -520.41046 -836.65524 -516.96366 0 134600 -516.96604 -516.96604 34.793427 -109.75355 -106.97611 321.10994 -516.96604 0 134700 -516.96636 -516.96636 0.46958501 2.0292872 -0.62880208 0.0082699382 -516.96636 0 134800 -516.96636 -516.96636 -2.4289932 -4.1043601 -4.0991293 0.91650979 -516.96636 0 134900 -516.96636 -516.96636 -0.033182734 0.078925684 -0.48135635 0.30288246 -516.96636 0 135000 -516.96636 -516.96636 -0.041907114 -0.0441561 -0.048585345 -0.032979898 -516.96636 0 135075 -516.96636 -516.96636 7.8567187e-05 9.1790009e-05 6.7941979e-05 7.5969572e-05 -516.96636 0 Loop time of 0.462118 on 1 procs for 496 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.963660083 -516.966360609 -516.966360609 Force two-norm initial, final = 0.822018 1.51916e-07 Force max component initial, final = 0.663704 7.27853e-08 Final line search alpha, max atom move = 1 7.27853e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38158 | 0.38158 | 0.38158 | 0.0 | 82.57 Neigh | 0.022273 | 0.022273 | 0.022273 | 0.0 | 4.82 Comm | 0.021462 | 0.021462 | 0.021462 | 0.0 | 4.64 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.10 Other | | 0.03622 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9475 ave 9475 max 9475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9475 Ave neighs/atom = 81.681 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 : 135075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135075 -517.03254 -517.03254 -263.94213 325.31294 -525.86599 -591.27334 -517.03254 0 135100 -517.03376 -517.03376 -23.460391 -33.77143 -52.904775 16.295032 -517.03376 0 135200 -517.03388 -517.03388 0.72762405 -1.8000975 2.8536601 1.1293095 -517.03388 0 135300 -517.03388 -517.03388 -0.58296108 -1.7814174 0.39846313 -0.36592898 -517.03388 0 135400 -517.03388 -517.03388 -0.083363603 0.21754894 -0.43965471 -0.027985034 -517.03388 0 135500 -517.03388 -517.03388 -0.00044759349 -0.00089942301 -0.0033828334 0.002939476 -517.03388 0 135600 -517.03388 -517.03388 0.00039587011 0.0015060182 -0.0016899022 0.0013714944 -517.03388 0 135682 -517.03388 -517.03388 2.9003127e-05 7.397518e-05 6.2971177e-05 -4.9936976e-05 -517.03388 0 Loop time of 0.398467 on 1 procs for 607 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.032536427 -517.033881058 -517.033881058 Force two-norm initial, final = 0.69718 8.70323e-08 Force max component initial, final = 0.468916 5.86446e-08 Final line search alpha, max atom move = 1 5.86446e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3094 | 0.3094 | 0.3094 | 0.0 | 77.65 Neigh | 0.029371 | 0.029371 | 0.029371 | 0.0 | 7.37 Comm | 0.014079 | 0.014079 | 0.014079 | 0.0 | 3.53 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.15 Other | | 0.04491 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9475 ave 9475 max 9475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9475 Ave neighs/atom = 81.681 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 : 135682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135682 -517.07474 -517.07474 -164.91597 396.21962 -550.69945 -340.26808 -517.07474 0 135700 -517.07518 -517.07518 16.139606 -15.054806 44.677481 18.796143 -517.07518 0 135800 -517.07524 -517.07524 -30.451323 -46.051536 -25.416345 -19.886088 -517.07524 0 135900 -517.07524 -517.07524 -0.017187046 -0.18472612 -0.098817736 0.23198272 -517.07524 0 135950 -517.07524 -517.07524 -0.039682833 -0.02006442 -0.20580816 0.10682408 -517.07524 0 Loop time of 0.222487 on 1 procs for 268 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.07473954 -517.075238149 -517.075238149 Force two-norm initial, final = 0.60886 0.00021188 Force max component initial, final = 0.436663 0.00016321 Final line search alpha, max atom move = 1 0.00016321 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17454 | 0.17454 | 0.17454 | 0.0 | 78.45 Neigh | 0.01282 | 0.01282 | 0.01282 | 0.0 | 5.76 Comm | 0.0075204 | 0.0075204 | 0.0075204 | 0.0 | 3.38 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.04 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.15 Other | | 0.02719 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9460 ave 9460 max 9460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9460 Ave neighs/atom = 81.5517 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 : 135950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135950 -517.07905 -517.07905 25.553016 613.67579 -545.25096 8.2342246 -517.07905 0 136000 -517.07918 -517.07918 -0.0088648 0.0017964387 -0.029221268 0.00083042915 -517.07918 0 136100 -517.07918 -517.07918 -0.0032241943 -0.044695159 -0.00032168296 0.035344259 -517.07918 0 136200 -517.07918 -517.07918 -0.004718876 -0.00518549 -0.0010171174 -0.0079540205 -517.07918 0 136300 -517.07918 -517.07918 -0.00074207513 0.0028908451 -0.0030151982 -0.0021018723 -517.07918 0 136347 -517.07918 -517.07918 0.00063568898 0.00047230763 0.00035980905 0.0010749503 -517.07918 0 Loop time of 0.228725 on 1 procs for 397 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.079054441 -517.079179963 -517.079179963 Force two-norm initial, final = 0.650889 1.02425e-06 Force max component initial, final = 0.486548 8.52279e-07 Final line search alpha, max atom move = 1 8.52279e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19119 | 0.19119 | 0.19119 | 0.0 | 83.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085015 | 0.0085015 | 0.0085015 | 0.0 | 3.72 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.19 Other | | 0.02853 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136347 -517.03919 -517.03919 235.15277 742.95905 -431.19286 393.69211 -517.03919 0 136400 -517.03985 -517.03985 -10.453123 -14.573124 -5.3601414 -11.426105 -517.03985 0 136500 -517.03986 -517.03986 3.1409125 4.68151 3.5103579 1.2308696 -517.03986 0 136600 -517.03986 -517.03986 -0.12444472 0.13741967 -0.070544647 -0.44020917 -517.03986 0 136700 -517.03986 -517.03986 -3.1764556e-05 0.0064585514 -0.0050980455 -0.0014557996 -517.03986 0 136800 -517.03986 -517.03986 -1.8600874e-05 -3.1263069e-05 -7.7890489e-06 -1.6750505e-05 -517.03986 0 136900 -517.03986 -517.03986 -9.6148373e-08 -9.5426443e-08 -9.5201846e-08 -9.7816829e-08 -517.03986 0 136960 -517.03986 -517.03986 -1.0718272e-09 -3.7695336e-09 2.7215435e-09 -2.1674916e-09 -517.03986 0 Loop time of 0.482425 on 1 procs for 613 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.03918933 -517.039861164 -517.039861164 Force two-norm initial, final = 0.756663 4.97387e-12 Force max component initial, final = 0.589057 2.98826e-12 Final line search alpha, max atom move = 1 2.98826e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37946 | 0.37946 | 0.37946 | 0.0 | 78.66 Neigh | 0.011676 | 0.011676 | 0.011676 | 0.0 | 2.42 Comm | 0.026298 | 0.026298 | 0.026298 | 0.0 | 5.45 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.12 Other | | 0.06429 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136960 -516.96154 -516.96154 418.41132 808.55883 -316.02303 762.69815 -516.96154 0 137000 -516.96367 -516.96367 60.042877 88.766763 -31.557049 122.91892 -516.96367 0 137100 -516.96377 -516.96377 -2.4275945 -4.7712724 1.5743636 -4.0858748 -516.96377 0 137200 -516.96377 -516.96377 -0.37396651 -1.3148931 2.421028 -2.2280344 -516.96377 0 137300 -516.96377 -516.96377 -0.145971 -0.3005894 -0.47538675 0.33806316 -516.96377 0 137400 -516.96377 -516.96377 0.040751727 0.046447091 0.02318295 0.052625139 -516.96377 0 137500 -516.96377 -516.96377 0.00017310921 0.00016778609 -5.9830152e-05 0.00041137169 -516.96377 0 137600 -516.96377 -516.96377 5.1942618e-05 0.00011264508 4.9789914e-06 3.8203786e-05 -516.96377 0 137700 -516.96377 -516.96377 -2.6912184e-08 1.208502e-07 1.0786319e-07 -3.0944994e-07 -516.96377 0 137800 -516.96377 -516.96377 -1.0706957e-09 -5.0378831e-09 -1.4655156e-09 3.2913115e-09 -516.96377 0 137900 -516.96377 -516.96377 -1.3131342e-09 -5.6232142e-09 3.6689089e-09 -1.9850974e-09 -516.96377 0 137931 -516.96377 -516.96377 3.2123856e-09 -5.8536957e-09 1.290372e-08 2.587133e-09 -516.96377 0 Loop time of 0.499255 on 1 procs for 971 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 = -516.961539205 -516.963770801 -516.963770801 Force two-norm initial, final = 0.939298 1.30361e-11 Force max component initial, final = 0.641159 1.02374e-11 Final line search alpha, max atom move = 1 1.02374e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39619 | 0.39619 | 0.39619 | 0.0 | 79.36 Neigh | 0.021436 | 0.021436 | 0.021436 | 0.0 | 4.29 Comm | 0.019949 | 0.019949 | 0.019949 | 0.0 | 4.00 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.04 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.18 Other | | 0.06061 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 137931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137931 -516.85854 -516.85854 423.0806 563.85354 -287.86837 993.25664 -516.85854 0 138000 -516.86234 -516.86234 -136.27967 -159.40858 -66.604925 -182.82551 -516.86234 0 138100 -516.86242 -516.86242 2.9915278 0.89574682 4.4294975 3.6493389 -516.86242 0 138200 -516.86242 -516.86242 0.048896024 0.084137029 0.76853188 -0.70598084 -516.86242 0 138300 -516.86242 -516.86242 0.073637395 0.21653196 -0.11497628 0.1193565 -516.86242 0 138400 -516.86242 -516.86242 -8.3669434e-06 7.9032859e-05 -5.6444608e-05 -4.7689081e-05 -516.86242 0 138500 -516.86242 -516.86242 -1.4772087e-06 8.0875746e-06 1.6785435e-05 -2.9304636e-05 -516.86242 0 138600 -516.86242 -516.86242 -7.7181421e-07 -4.6153817e-07 -9.46423e-07 -9.0748145e-07 -516.86242 0 138612 -516.86242 -516.86242 -7.0011901e-08 1.0387169e-08 -1.4626937e-08 -2.0579594e-07 -516.86242 0 Loop time of 0.367273 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 = -516.858542483 -516.862418538 -516.862418538 Force two-norm initial, final = 0.9726 1.90759e-10 Force max component initial, final = 0.787828 1.6323e-10 Final line search alpha, max atom move = 1 1.6323e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29057 | 0.29057 | 0.29057 | 0.0 | 79.12 Neigh | 0.017432 | 0.017432 | 0.017432 | 0.0 | 4.75 Comm | 0.014495 | 0.014495 | 0.014495 | 0.0 | 3.95 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.04 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.21 Other | | 0.04386 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138612 -516.74889 -516.74889 426.52462 315.96479 -223.85415 1187.4632 -516.74889 0 138700 -516.75473 -516.75473 -19.477697 4.3201285 -24.074247 -38.678973 -516.75473 0 138800 -516.7548 -516.7548 2.2093356 1.3309075 0.7619516 4.5351476 -516.7548 0 138900 -516.7548 -516.7548 -0.1255037 0.37818317 -0.38996249 -0.36473178 -516.7548 0 139000 -516.7548 -516.7548 0.16165227 0.40722406 -0.11646353 0.19419628 -516.7548 0 139100 -516.7548 -516.7548 0.0018140975 0.0032266983 -0.00056675959 0.0027823538 -516.7548 0 139159 -516.7548 -516.7548 -6.0404064e-06 -3.9622365e-06 -2.383274e-05 9.6737576e-06 -516.7548 0 Loop time of 0.308509 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.748893889 -516.754801042 -516.754801042 Force two-norm initial, final = 1.04331 2.07334e-08 Force max component initial, final = 0.942164 1.89196e-08 Final line search alpha, max atom move = 1 1.89196e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23489 | 0.23489 | 0.23489 | 0.0 | 76.14 Neigh | 0.023946 | 0.023946 | 0.023946 | 0.0 | 7.76 Comm | 0.012688 | 0.012688 | 0.012688 | 0.0 | 4.11 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.16 Other | | 0.0364 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 139159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139159 -516.64998 -516.64998 319.74659 -175.47746 -103.27889 1237.9961 -516.64998 0 139200 -516.65674 -516.65674 -148.90065 -370.58724 136.28776 -212.40248 -516.65674 0 139300 -516.65703 -516.65703 -9.2839011 -8.2964838 -8.646628 -10.908591 -516.65703 0 139400 -516.65703 -516.65703 0.34112324 1.2606743 -1.5226001 1.2852954 -516.65703 0 139500 -516.65703 -516.65703 -0.010085361 0.0058079129 -0.014142454 -0.021921543 -516.65703 0 139600 -516.65703 -516.65703 0.0019154832 0.0022743365 0.00065302465 0.0028190883 -516.65703 0 139611 -516.65703 -516.65703 0.00034438795 0.023017492 -0.013822292 -0.0081620361 -516.65703 0 Loop time of 0.24915 on 1 procs for 452 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 = -516.649977983 -516.657034889 -516.657034889 Force two-norm initial, final = 1.05434 2.23485e-05 Force max component initial, final = 0.982632 1.82774e-05 Final line search alpha, max atom move = 1 1.82774e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18709 | 0.18709 | 0.18709 | 0.0 | 75.09 Neigh | 0.022417 | 0.022417 | 0.022417 | 0.0 | 9.00 Comm | 0.010482 | 0.010482 | 0.010482 | 0.0 | 4.21 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.04 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.17 Other | | 0.02865 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 139611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139611 -516.5735 -516.5735 215.22627 -598.1397 6.6637153 1237.1548 -516.5735 0 139700 -516.58113 -516.58113 28.945189 11.980906 44.076006 30.778656 -516.58113 0 139800 -516.58127 -516.58127 -2.1389044 -0.94412537 -3.3321545 -2.1404334 -516.58127 0 139900 -516.58128 -516.58128 -0.15337972 -0.23165508 -0.32527998 0.096795891 -516.58128 0 140000 -516.58128 -516.58128 0.0081970801 -0.0079907969 0.016133936 0.016448102 -516.58128 0 140100 -516.58128 -516.58128 0.0015567851 0.0060365685 -0.0059272722 0.004561059 -516.58128 0 140200 -516.58128 -516.58128 0.0044849704 0.002516277 0.0044893048 0.0064493294 -516.58128 0 140300 -516.58128 -516.58128 0.00030566506 0.00029897897 6.7355083e-05 0.00055066114 -516.58128 0 140400 -516.58128 -516.58128 -4.2855478e-06 -4.810521e-06 -3.8059751e-06 -4.2401473e-06 -516.58128 0 140500 -516.58128 -516.58128 1.0135556e-08 -1.4001398e-08 2.8293508e-08 1.6114558e-08 -516.58128 0 140534 -516.58128 -516.58128 1.9954365e-08 2.8131641e-08 1.2656562e-08 1.907489e-08 -516.58128 0 Loop time of 0.552894 on 1 procs for 923 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 = -516.573497874 -516.581275618 -516.581275618 Force two-norm initial, final = 1.14738 3.00271e-11 Force max component initial, final = 0.982343 2.23503e-11 Final line search alpha, max atom move = 1 2.23503e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42139 | 0.42139 | 0.42139 | 0.0 | 76.22 Neigh | 0.030071 | 0.030071 | 0.030071 | 0.0 | 5.44 Comm | 0.019471 | 0.019471 | 0.019471 | 0.0 | 3.52 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.15 Other | | 0.08097 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 140534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140534 -516.5253 -516.5253 60.752549 -906.94635 -32.742043 1121.946 -516.5253 0 140600 -516.53157 -516.53157 -56.992558 -50.346275 0.39012227 -121.02152 -516.53157 0 140700 -516.53176 -516.53176 -0.97927091 -0.60154039 -1.5467089 -0.78956349 -516.53176 0 140800 -516.53176 -516.53176 -0.44699253 -1.1859345 -3.4947783 3.3397351 -516.53176 0 140900 -516.53176 -516.53176 0.38533588 0.24143883 0.30368748 0.61088133 -516.53176 0 141000 -516.53176 -516.53176 -0.016657272 -0.022214916 -0.010124626 -0.017632275 -516.53176 0 141050 -516.53176 -516.53176 -0.0083290039 -0.0074725724 -0.024902658 0.0073882185 -516.53176 0 Loop time of 0.283537 on 1 procs for 516 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 = -516.525297786 -516.531762872 -516.531762872 Force two-norm initial, final = 1.18707 3.35449e-05 Force max component initial, final = 0.891207 1.97858e-05 Final line search alpha, max atom move = 1 1.97858e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21139 | 0.21139 | 0.21139 | 0.0 | 74.55 Neigh | 0.027275 | 0.027275 | 0.027275 | 0.0 | 9.62 Comm | 0.011469 | 0.011469 | 0.011469 | 0.0 | 4.05 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.17 Other | | 0.03285 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 141050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141050 -516.50143 -516.50143 -31.680901 -1066.8157 -74.67824 1046.4513 -516.50143 0 141100 -516.50668 -516.50668 35.199994 80.705631 -67.886668 92.781019 -516.50668 0 141200 -516.50696 -516.50696 -1.5593787 -2.3403143 2.0012815 -4.3391034 -516.50696 0 141300 -516.50697 -516.50697 -0.19014743 -0.16852666 -0.36499734 -0.036918288 -516.50697 0 141400 -516.50697 -516.50697 0.16744999 0.36433554 -0.12841867 0.2664331 -516.50697 0 141500 -516.50697 -516.50697 0.44125245 0.48729808 0.07736499 0.75909429 -516.50697 0 141600 -516.50697 -516.50697 -0.044258431 -0.031680605 -0.26952838 0.16843369 -516.50697 0 141700 -516.50697 -516.50697 0.013124704 0.044111764 0.033559824 -0.038297474 -516.50697 0 141800 -516.50697 -516.50697 0.031025142 0.036303156 0.0222924 0.034479869 -516.50697 0 141900 -516.50697 -516.50697 0.0009360525 -4.8582797e-05 0.0017178671 0.0011388732 -516.50697 0 142000 -516.50697 -516.50697 5.7464904e-07 5.4840493e-06 1.1995093e-07 -3.8800532e-06 -516.50697 0 142100 -516.50697 -516.50697 2.6325782e-09 -1.016073e-08 5.0580581e-09 1.3000407e-08 -516.50697 0 142192 -516.50697 -516.50697 2.2292109e-08 1.5016171e-08 3.0227042e-08 2.1633115e-08 -516.50697 0 Loop time of 0.667588 on 1 procs for 1142 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 = -516.501433058 -516.506967748 -516.506967748 Force two-norm initial, final = 1.21939 3.21377e-11 Force max component initial, final = 0.84768 2.4023e-11 Final line search alpha, max atom move = 1 2.4023e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54102 | 0.54102 | 0.54102 | 0.0 | 81.04 Neigh | 0.023471 | 0.023471 | 0.023471 | 0.0 | 3.52 Comm | 0.02418 | 0.02418 | 0.02418 | 0.0 | 3.62 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.19 Other | | 0.07743 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 142192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142192 -516.50606 -516.50606 13.195777 -726.83044 -143.8298 910.24757 -516.50606 0 142200 -516.50866 -516.50866 -364.76381 -509.47151 -5.4306853 -579.38922 -516.50866 0 142300 -516.50957 -516.50957 65.431149 56.314146 52.233984 87.745319 -516.50957 0 142400 -516.50959 -516.50959 1.9963971 2.3809497 0.14921895 3.4590225 -516.50959 0 142500 -516.50959 -516.50959 0.074364163 0.31641125 -0.3027747 0.20945594 -516.50959 0 142600 -516.50959 -516.50959 0.048113607 0.10635295 0.063704673 -0.025716806 -516.50959 0 142700 -516.50959 -516.50959 -0.0037859421 -0.0034791236 -0.0049440597 -0.002934643 -516.50959 0 142800 -516.50959 -516.50959 -9.3563491e-06 8.1972291e-05 -8.694892e-05 -2.3092418e-05 -516.50959 0 142854 -516.50959 -516.50959 9.5614298e-05 -0.0001205167 8.5152846e-05 0.00032220675 -516.50959 0 Loop time of 0.370053 on 1 procs for 662 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 = -516.506059269 -516.509586848 -516.509586848 Force two-norm initial, final = 0.961762 2.85866e-07 Force max component initial, final = 0.723472 2.56038e-07 Final line search alpha, max atom move = 1 2.56038e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29011 | 0.29011 | 0.29011 | 0.0 | 78.40 Neigh | 0.02169 | 0.02169 | 0.02169 | 0.0 | 5.86 Comm | 0.016672 | 0.016672 | 0.016672 | 0.0 | 4.51 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.04 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.16 Other | | 0.04086 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142854 -516.53042 -516.53042 -144.0111 -676.09392 -235.97716 480.03779 -516.53042 0 142900 -516.53126 -516.53126 -13.935089 -36.49979 2.891903 -8.197381 -516.53126 0 143000 -516.53131 -516.53131 0.54749937 0.11534244 1.3072096 0.2199461 -516.53131 0 143100 -516.53131 -516.53131 0.44199635 -0.085866335 0.98554731 0.42630807 -516.53131 0 143200 -516.53131 -516.53131 -0.0642559 0.059108879 0.078756987 -0.33063357 -516.53131 0 143300 -516.53131 -516.53131 0.079120587 -0.07695013 0.10414957 0.21016232 -516.53131 0 143400 -516.53131 -516.53131 -0.07716152 -0.18689325 -0.064820623 0.020229312 -516.53131 0 143500 -516.53131 -516.53131 0.0094178901 0.010662754 0.0018628152 0.015728101 -516.53131 0 143600 -516.53131 -516.53131 -0.00023266064 -0.00016145367 -0.0002183152 -0.00031821305 -516.53131 0 143606 -516.53131 -516.53131 -0.0019336221 -0.00094899262 -0.0018943107 -0.002957563 -516.53131 0 Loop time of 0.410862 on 1 procs for 752 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 = -516.530419528 -516.531310153 -516.531310153 Force two-norm initial, final = 0.696779 2.91321e-06 Force max component initial, final = 0.537465 2.35058e-06 Final line search alpha, max atom move = 1 2.35058e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3337 | 0.3337 | 0.3337 | 0.0 | 81.22 Neigh | 0.013474 | 0.013474 | 0.013474 | 0.0 | 3.28 Comm | 0.015193 | 0.015193 | 0.015193 | 0.0 | 3.70 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.04 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.16 Other | | 0.04769 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143606 -516.56078 -516.56078 -213.99033 -614.86885 -256.30407 229.20193 -516.56078 0 143700 -516.56101 -516.56101 -1.6900253 -6.1258674 -1.541026 2.5968176 -516.56101 0 143800 -516.56101 -516.56101 0.88830585 0.55615917 0.8622955 1.2464629 -516.56101 0 143900 -516.56101 -516.56101 -0.0059518084 0.060828284 -0.039741658 -0.038942052 -516.56101 0 143912 -516.56101 -516.56101 0.030506278 0.036229859 0.016402387 0.038886589 -516.56101 0 Loop time of 0.173558 on 1 procs for 306 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 = -516.560777659 -516.561013702 -516.561013702 Force two-norm initial, final = 0.56358 5.82967e-05 Force max component initial, final = 0.488784 3.09058e-05 Final line search alpha, max atom move = 1 3.09058e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13595 | 0.13595 | 0.13595 | 0.0 | 78.33 Neigh | 0.01234 | 0.01234 | 0.01234 | 0.0 | 7.11 Comm | 0.00616 | 0.00616 | 0.00616 | 0.0 | 3.55 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.03 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.16 Other | | 0.01879 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 143912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143912 -516.59252 -516.59252 -214.39479 -522.96965 -223.36142 103.1467 -516.59252 0 144000 -516.5926 -516.5926 -0.31175014 -0.35507511 -0.22310271 -0.35707259 -516.5926 0 144100 -516.5926 -516.5926 -0.014858336 -0.073903758 -0.040863947 0.070192695 -516.5926 0 144189 -516.5926 -516.5926 0.027453813 0.0082485412 0.0540763 0.020036596 -516.5926 0 Loop time of 0.210157 on 1 procs for 277 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.592520981 -516.592596935 -516.592596935 Force two-norm initial, final = 0.460473 4.68055e-05 Force max component initial, final = 0.415691 4.29799e-05 Final line search alpha, max atom move = 1 4.29799e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13695 | 0.13695 | 0.13695 | 0.0 | 65.16 Neigh | 0.017096 | 0.017096 | 0.017096 | 0.0 | 8.14 Comm | 0.021423 | 0.021423 | 0.021423 | 0.0 | 10.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.11 Other | | 0.03443 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 144189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144189 -516.62068 -516.62068 -243.79136 -478.81923 -197.16019 -55.394672 -516.62068 0 144200 -516.62071 -516.62071 3.0736197 13.105955 -6.2451211 2.3600247 -516.62071 0 144300 -516.62071 -516.62071 -0.37737286 -0.41402431 -1.5319069 0.81381264 -516.62071 0 144400 -516.62071 -516.62071 -0.085375219 0.30248293 -0.34471593 -0.21389266 -516.62071 0 144500 -516.62071 -516.62071 -0.072488874 0.015197553 -0.0018839044 -0.23078027 -516.62071 0 144600 -516.62071 -516.62071 -0.0018628059 -0.0084910388 0.00098630077 0.0019163205 -516.62071 0 144677 -516.62071 -516.62071 7.5298186e-06 -1.0079266e-06 3.5836649e-06 2.0013718e-05 -516.62071 0 Loop time of 0.257627 on 1 procs for 488 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.620680581 -516.620713348 -516.620713348 Force two-norm initial, final = 0.413997 2.83846e-08 Force max component initial, final = 0.380557 1.59041e-08 Final line search alpha, max atom move = 1 1.59041e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21347 | 0.21347 | 0.21347 | 0.0 | 82.86 Neigh | 0.0019677 | 0.0019677 | 0.0019677 | 0.0 | 0.76 Comm | 0.0092273 | 0.0092273 | 0.0092273 | 0.0 | 3.58 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.17 Other | | 0.03243 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144677 -516.64004 -516.64004 -228.03781 -399.73987 -155.68304 -128.69052 -516.64004 0 144700 -516.64009 -516.64009 -2.1434381 -1.2864261 -4.9335038 -0.21038453 -516.64009 0 144800 -516.6401 -516.6401 0.17803963 0.31009452 0.074262032 0.14976234 -516.6401 0 144900 -516.6401 -516.6401 0.10317475 0.12258512 0.053118021 0.1338211 -516.6401 0 145000 -516.6401 -516.6401 0.0063118963 0.002953575 0.012248863 0.0037332509 -516.6401 0 145100 -516.6401 -516.6401 -0.00025250355 -0.00020344605 -0.00032094814 -0.00023311646 -516.6401 0 145200 -516.6401 -516.6401 -2.0547901e-05 -1.3384164e-05 -1.7817631e-05 -3.0441907e-05 -516.6401 0 145300 -516.6401 -516.6401 5.0235612e-08 1.550027e-07 -7.2436154e-08 6.8140293e-08 -516.6401 0 145319 -516.6401 -516.6401 -2.0510673e-09 -1.2794836e-09 -3.2489726e-09 -1.6247457e-09 -516.6401 0 Loop time of 0.349678 on 1 procs for 642 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.640043228 -516.640098039 -516.640098039 Force two-norm initial, final = 0.357008 1.19965e-11 Force max component initial, final = 0.317666 3.1387e-12 Final line search alpha, max atom move = 1 3.1387e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28737 | 0.28737 | 0.28737 | 0.0 | 82.18 Neigh | 0.0043764 | 0.0043764 | 0.0043764 | 0.0 | 1.25 Comm | 0.014479 | 0.014479 | 0.014479 | 0.0 | 4.14 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.04 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.18 Other | | 0.04268 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 145319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145319 -516.64992 -516.64992 -112.35369 -206.5172 -80.34062 -50.203239 -516.64992 0 145400 -516.64993 -516.64993 0.53805761 -0.11813254 -2.7262643 4.4585696 -516.64993 0 145500 -516.64993 -516.64993 -0.0099956632 0.047177636 0.070939676 -0.1481043 -516.64993 0 145600 -516.64993 -516.64993 -0.068642891 -0.090856052 -0.08591798 -0.029154641 -516.64993 0 145700 -516.64993 -516.64993 -0.00014882572 0.0012421874 0.0016785117 -0.0033671764 -516.64993 0 145800 -516.64993 -516.64993 -1.2062473e-06 1.7172244e-05 1.2980612e-05 -3.3771598e-05 -516.64993 0 145900 -516.64993 -516.64993 3.5877903e-08 3.5341199e-08 -1.0348873e-08 8.2641384e-08 -516.64993 0 145917 -516.64993 -516.64993 -6.4669144e-10 8.0550614e-10 -3.7215915e-09 9.7601105e-10 -516.64993 0 Loop time of 0.307839 on 1 procs for 598 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.649924792 -516.649934948 -516.649934948 Force two-norm initial, final = 0.180829 4.02874e-12 Force max component initial, final = 0.164095 2.95695e-12 Final line search alpha, max atom move = 1 2.95695e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2546 | 0.2546 | 0.2546 | 0.0 | 82.71 Neigh | 0.0030057 | 0.0030057 | 0.0030057 | 0.0 | 0.98 Comm | 0.011408 | 0.011408 | 0.011408 | 0.0 | 3.71 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.17 Other | | 0.03821 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145917 -516.65115 -516.65115 -11.730351 -23.327101 -9.4258866 -2.4380664 -516.65115 0 145930 -516.65115 -516.65115 0.31475705 0.48956447 0.11753505 0.33717163 -516.65115 0 Loop time of 0.00870585 on 1 procs for 13 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.651152438 -516.65115251 -516.65115251 Force two-norm initial, final = 0.0200867 0.00049406 Force max component initial, final = 0.0185342 0.000388977 Final line search alpha, max atom move = 1 0.000388977 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007385 | 0.007385 | 0.007385 | 0.0 | 84.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.15 Other | | 0.001014 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145930 -516.64389 -516.64389 79.82596 150.00605 58.784102 30.687729 -516.64389 0 146000 -516.6439 -516.6439 0.50483182 0.61717769 0.46258977 0.43472799 -516.6439 0 146100 -516.6439 -516.6439 -0.012411827 0.086709303 -0.080796324 -0.04314846 -516.6439 0 146200 -516.6439 -516.6439 -0.025701252 -0.0088847592 -0.055670304 -0.012548694 -516.6439 0 146206 -516.6439 -516.6439 -0.0057861748 -0.015866569 -0.011761481 0.010269526 -516.6439 0 Loop time of 0.152385 on 1 procs for 276 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.643891449 -516.643895808 -516.643895808 Force two-norm initial, final = 0.130443 2.77605e-05 Force max component initial, final = 0.119185 1.26065e-05 Final line search alpha, max atom move = 1 1.26065e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13011 | 0.13011 | 0.13011 | 0.0 | 85.38 Neigh | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.34 Comm | 0.0048919 | 0.0048919 | 0.0048919 | 0.0 | 3.21 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.16 Other | | 0.01657 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 146206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146206 -516.62733 -516.62733 195.05305 345.76873 134.1236 105.26682 -516.62733 0 146300 -516.62737 -516.62737 3.5147606 3.9732441 -0.37407351 6.9451114 -516.62737 0 146400 -516.62737 -516.62737 0.0053992192 -0.090032817 -0.14202762 0.2482581 -516.62737 0 146500 -516.62737 -516.62737 2.0948239e-05 0.0026441175 -0.00032602102 -0.0022552517 -516.62737 0 146511 -516.62737 -516.62737 -0.0010602294 0.0024258921 0.00035494571 -0.005961526 -516.62737 0 Loop time of 0.366194 on 1 procs for 305 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 = -516.627330288 -516.627368205 -516.627368205 Force two-norm initial, final = 0.307155 5.20575e-06 Force max component initial, final = 0.274736 4.73733e-06 Final line search alpha, max atom move = 1 4.73733e-06 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31888 | 0.31888 | 0.31888 | 0.0 | 87.08 Neigh | 0.0043602 | 0.0043602 | 0.0043602 | 0.0 | 1.19 Comm | 0.011524 | 0.011524 | 0.011524 | 0.0 | 3.15 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.10 Other | | 0.03102 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146511 -516.60132 -516.60132 252.89525 470.22859 190.09897 98.358184 -516.60132 0 146600 -516.60137 -516.60137 -0.65851349 2.4010866 0.37511877 -4.7517458 -516.60137 0 146700 -516.60137 -516.60137 -0.13830392 0.3089856 -0.18659812 -0.53729925 -516.60137 0 146800 -516.60137 -516.60137 -0.029765162 -0.12634087 0.042893812 -0.0058484324 -516.60137 0 146900 -516.60137 -516.60137 -0.039620994 0.0302932 -0.10324775 -0.045908435 -516.60137 0 147000 -516.60137 -516.60137 -0.00016236506 -0.00015075248 -5.8920308e-05 -0.0002774224 -516.60137 0 147100 -516.60137 -516.60137 -4.2679164e-08 3.5345278e-07 -3.1458142e-07 -1.6690885e-07 -516.60137 0 147138 -516.60137 -516.60137 1.4580684e-08 8.2070926e-08 -3.4526684e-07 3.0693797e-07 -516.60137 0 Loop time of 0.5826 on 1 procs for 627 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.601319439 -516.601366419 -516.601366419 Force two-norm initial, final = 0.411018 3.78937e-10 Force max component initial, final = 0.373666 2.744e-10 Final line search alpha, max atom move = 1 2.744e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50141 | 0.50141 | 0.50141 | 0.0 | 86.06 Neigh | 0.0015051 | 0.0015051 | 0.0015051 | 0.0 | 0.26 Comm | 0.013966 | 0.013966 | 0.013966 | 0.0 | 2.40 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.11 Other | | 0.06492 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 147138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147138 -516.57016 -516.57016 220.60522 504.74436 214.7045 -57.63319 -516.57016 0 147200 -516.57021 -516.57021 0.065871754 0.40154486 0.20029849 -0.40422809 -516.57021 0 147300 -516.57021 -516.57021 0.077255715 0.15208828 0.066318617 0.013360249 -516.57021 0 147400 -516.57021 -516.57021 0.00088987669 0.0044752841 0.009985132 -0.011790786 -516.57021 0 147401 -516.57021 -516.57021 -0.0026471766 -0.0011611287 -0.0035033647 -0.0032770366 -516.57021 0 Loop time of 0.200107 on 1 procs for 263 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.570157125 -516.570205851 -516.570205851 Force two-norm initial, final = 0.438793 4.26659e-06 Force max component initial, final = 0.401149 2.78457e-06 Final line search alpha, max atom move = 1 2.78457e-06 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17204 | 0.17204 | 0.17204 | 0.0 | 85.97 Neigh | 0.0020049 | 0.0020049 | 0.0020049 | 0.0 | 1.00 Comm | 0.0060184 | 0.0060184 | 0.0060184 | 0.0 | 3.01 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.03 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.13 Other | | 0.01973 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 147401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147401 -516.53925 -516.53925 221.1343 590.15235 249.22544 -175.97489 -516.53925 0 147500 -516.53942 -516.53942 -5.6793235 -5.1899763 -11.9643 0.11630535 -516.53942 0 147600 -516.53942 -516.53942 -0.057016384 -0.16393259 0.075078069 -0.082194633 -516.53942 0 147700 -516.53942 -516.53942 -0.00087584152 0.0028414411 0.0047983816 -0.010267347 -516.53942 0 147800 -516.53942 -516.53942 0.002401261 0.0022771829 0.0034595005 0.0014670997 -516.53942 0 147900 -516.53942 -516.53942 -2.8600004e-05 1.1207939e-05 0.00022910697 -0.00032611492 -516.53942 0 148000 -516.53942 -516.53942 -2.2629217e-08 4.88784e-08 -1.4571289e-08 -1.0219476e-07 -516.53942 0 148033 -516.53942 -516.53942 5.855706e-09 1.8760406e-08 -4.0208173e-08 3.9014885e-08 -516.53942 0 Loop time of 0.541655 on 1 procs for 632 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.539252036 -516.539419575 -516.539419575 Force two-norm initial, final = 0.530406 2.44665e-10 Force max component initial, final = 0.469079 5.0562e-11 Final line search alpha, max atom move = 1 5.0562e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46098 | 0.46098 | 0.46098 | 0.0 | 85.11 Neigh | 0.0079188 | 0.0079188 | 0.0079188 | 0.0 | 1.46 Comm | 0.013995 | 0.013995 | 0.013995 | 0.0 | 2.58 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.13 Other | | 0.05794 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 148033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148033 -516.514 -516.514 212.31613 689.13087 266.59836 -318.78082 -516.514 0 148100 -516.51448 -516.51448 -2.9396405 -23.17912 2.5549424 11.805256 -516.51448 0 148200 -516.51449 -516.51449 2.5971395 1.4593963 4.0122202 2.3198019 -516.51449 0 148300 -516.51449 -516.51449 0.046055094 0.055296449 0.041419656 0.041449178 -516.51449 0 148400 -516.51449 -516.51449 0.022294528 0.026498426 0.021580077 0.018805082 -516.51449 0 148500 -516.51449 -516.51449 1.0578318e-06 -2.9056521e-05 1.9875029e-05 1.2354988e-05 -516.51449 0 148600 -516.51449 -516.51449 -1.7438071e-07 -3.7677716e-07 7.3938064e-08 -2.2030304e-07 -516.51449 0 148606 -516.51449 -516.51449 -5.7340392e-08 -6.3000464e-08 -2.0050435e-07 9.1483637e-08 -516.51449 0 Loop time of 0.42247 on 1 procs for 573 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.514002138 -516.514494517 -516.514494517 Force two-norm initial, final = 0.645386 2.92783e-10 Force max component initial, final = 0.547804 1.5939e-10 Final line search alpha, max atom move = 1 1.5939e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3328 | 0.3328 | 0.3328 | 0.0 | 78.77 Neigh | 0.015529 | 0.015529 | 0.015529 | 0.0 | 3.68 Comm | 0.015454 | 0.015454 | 0.015454 | 0.0 | 3.66 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.15 Other | | 0.05797 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 148606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148606 -516.50296 -516.50296 110.08836 744.64653 210.94079 -625.32222 -516.50296 0 148700 -516.50494 -516.50494 -6.310908 -3.6666915 -0.21704111 -15.048991 -516.50494 0 148800 -516.50496 -516.50496 -0.72853821 0.89617445 -1.0745531 -2.007236 -516.50496 0 148900 -516.50497 -516.50497 -0.011539636 0.59225224 0.054577355 -0.6814485 -516.50497 0 149000 -516.50497 -516.50497 -0.37778188 -0.56035302 -0.22030741 -0.35268522 -516.50497 0 149100 -516.50497 -516.50497 -0.043680846 -0.055526483 -0.033433027 -0.042083027 -516.50497 0 149200 -516.50497 -516.50497 0.00059980717 0.00058398704 0.00037524388 0.0008401906 -516.50497 0 149266 -516.50497 -516.50497 -0.00037553167 -0.00034004061 -0.00026784773 -0.00051870667 -516.50497 0 Loop time of 0.415088 on 1 procs for 660 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 = -516.502956423 -516.504966102 -516.504966102 Force two-norm initial, final = 0.807287 6.23749e-07 Force max component initial, final = 0.591967 4.12444e-07 Final line search alpha, max atom move = 1 4.12444e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3212 | 0.3212 | 0.3212 | 0.0 | 77.38 Neigh | 0.026227 | 0.026227 | 0.026227 | 0.0 | 6.32 Comm | 0.016058 | 0.016058 | 0.016058 | 0.0 | 3.87 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.17 Other | | 0.0508 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 149266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149266 -516.51707 -516.51707 20.272492 904.13261 111.45551 -954.77065 -516.51707 0 149300 -516.52152 -516.52152 -41.558962 -55.839893 -88.904863 20.067869 -516.52152 0 149400 -516.52204 -516.52204 -4.8744895 -6.1831627 -8.1014432 -0.33886262 -516.52204 0 149500 -516.52208 -516.52208 0.3232738 0.024808788 0.8341166 0.110896 -516.52208 0 149600 -516.52208 -516.52208 0.047863789 0.072732096 0.03043863 0.040420642 -516.52208 0 149700 -516.52208 -516.52208 0.013323067 0.031795199 -0.0017530158 0.009927019 -516.52208 0 149800 -516.52208 -516.52208 0.00038484734 0.00055981641 -0.00010860336 0.00070332897 -516.52208 0 149830 -516.52208 -516.52208 5.0180802e-05 0.00012671325 7.3736787e-06 1.6455475e-05 -516.52208 0 Loop time of 0.370481 on 1 procs for 564 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 = -516.51707181 -516.522077798 -516.522077798 Force two-norm initial, final = 1.07699 1.13698e-07 Force max component initial, final = 0.758921 1.00663e-07 Final line search alpha, max atom move = 1 1.00663e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28048 | 0.28048 | 0.28048 | 0.0 | 75.71 Neigh | 0.033975 | 0.033975 | 0.033975 | 0.0 | 9.17 Comm | 0.01494 | 0.01494 | 0.01494 | 0.0 | 4.03 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.17 Other | | 0.04037 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149830 -516.5584 -516.5584 2.6376739 985.77041 65.504855 -1043.3622 -516.5584 0 149900 -516.56427 -516.56427 -19.329367 -28.535736 -41.123489 11.671125 -516.56427 0 150000 -516.56453 -516.56453 2.2499855 -0.16280738 4.6441415 2.2686223 -516.56453 0 150100 -516.56454 -516.56454 0.03922203 1.4502041 0.71364319 -2.0461812 -516.56454 0 150200 -516.56454 -516.56454 -0.42223196 0.79818692 -0.43113756 -1.6337452 -516.56454 0 150300 -516.56454 -516.56454 0.070458954 0.24338035 0.046710952 -0.07871444 -516.56454 0 150400 -516.56454 -516.56454 -1.6122289e-05 0.0005994169 6.2670885e-05 -0.00071045466 -516.56454 0 150500 -516.56454 -516.56454 8.7181339e-06 9.2010351e-05 0.00013512694 -0.00020098289 -516.56454 0 150515 -516.56454 -516.56454 -1.531651e-05 -1.560826e-05 -2.6110478e-05 -4.2307914e-06 -516.56454 0 Loop time of 0.780508 on 1 procs for 685 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 = -516.558395482 -516.564539537 -516.564539537 Force two-norm initial, final = 1.17305 3.22201e-08 Force max component initial, final = 0.829109 2.07436e-08 Final line search alpha, max atom move = 1 2.07436e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58796 | 0.58796 | 0.58796 | 0.0 | 75.33 Neigh | 0.069211 | 0.069211 | 0.069211 | 0.0 | 8.87 Comm | 0.017505 | 0.017505 | 0.017505 | 0.0 | 2.24 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.09 Other | | 0.105 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150515 -516.62619 -516.62619 -181.86959 677.25667 19.671474 -1242.5369 -516.62619 0 150600 -516.63462 -516.63462 1.3018545 31.048952 18.206772 -45.350161 -516.63462 0 150700 -516.63486 -516.63486 -1.3517793 -2.3835531 5.448125 -7.1199098 -516.63486 0 150800 -516.63486 -516.63486 0.59300321 2.4498825 -1.3205642 0.64969133 -516.63486 0 150900 -516.63486 -516.63486 -0.29211952 0.32463591 -2.1019395 0.90094507 -516.63486 0 151000 -516.63486 -516.63486 0.040488473 0.083726937 -0.07536165 0.11310013 -516.63486 0 151100 -516.63486 -516.63486 0.010737046 0.0077956666 0.012978333 0.011437138 -516.63486 0 151200 -516.63486 -516.63486 0.0023053903 -0.0052058748 0.010062279 0.002059767 -516.63486 0 151300 -516.63486 -516.63486 -1.7421122e-05 -1.7893493e-05 -1.7375538e-05 -1.6994336e-05 -516.63486 0 151337 -516.63486 -516.63486 2.9192505e-08 -1.4464292e-07 -1.0317046e-06 1.263925e-06 -516.63486 0 Loop time of 0.625071 on 1 procs for 822 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.626192424 -516.634858735 -516.634858735 Force two-norm initial, final = 1.16964 1.33e-09 Force max component initial, final = 0.987064 1.00423e-09 Final line search alpha, max atom move = 1 1.00423e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48955 | 0.48955 | 0.48955 | 0.0 | 78.32 Neigh | 0.033753 | 0.033753 | 0.033753 | 0.0 | 5.40 Comm | 0.021499 | 0.021499 | 0.021499 | 0.0 | 3.44 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.14 Other | | 0.07926 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151337 -516.72391 -516.72391 -378.26807 238.57924 15.22219 -1388.6056 -516.72391 0 151400 -516.73288 -516.73288 -16.358402 -36.572173 -5.6526818 -6.8503513 -516.73288 0 151500 -516.73321 -516.73321 -1.2928098 -4.7044598 0.46382694 0.36220336 -516.73321 0 151600 -516.73321 -516.73321 1.0913869 -0.30814301 1.3537403 2.2285636 -516.73321 0 151700 -516.73321 -516.73321 -0.050204639 -0.11092116 -0.13568972 0.095996971 -516.73321 0 151800 -516.73321 -516.73321 -0.12177071 -0.01524479 -0.14489998 -0.20516737 -516.73321 0 151900 -516.73321 -516.73321 -0.0014840021 -0.006285561 0.0012695566 0.00056399819 -516.73321 0 151964 -516.73321 -516.73321 -0.00011512002 -0.00013106118 -0.0001634623 -5.0836562e-05 -516.73321 0 Loop time of 0.432148 on 1 procs for 627 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.723914169 -516.733211338 -516.733211338 Force two-norm initial, final = 1.1768 3.25187e-07 Force max component initial, final = 1.10257 1.29727e-07 Final line search alpha, max atom move = 1 1.29727e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3332 | 0.3332 | 0.3332 | 0.0 | 77.10 Neigh | 0.027327 | 0.027327 | 0.027327 | 0.0 | 6.32 Comm | 0.016178 | 0.016178 | 0.016178 | 0.0 | 3.74 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.15 Other | | 0.05469 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 151964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151964 -516.8392 -516.8392 -460.01371 -235.31487 155.18288 -1299.9091 -516.8392 0 152000 -516.84552 -516.84552 136.4856 283.00137 124.7485 1.7069173 -516.84552 0 152100 -516.84606 -516.84606 5.3395534 -1.4965199 19.002205 -1.4870249 -516.84606 0 152200 -516.84607 -516.84607 -2.812249 -6.0271595 0.10192107 -2.5115087 -516.84607 0 152300 -516.84607 -516.84607 -0.15670239 -0.30413936 0.46748108 -0.6334489 -516.84607 0 152400 -516.84607 -516.84607 0.013913698 0.00047532809 0.025596843 0.015668923 -516.84607 0 152500 -516.84607 -516.84607 -0.0019706665 -0.0031899929 -0.00099040349 -0.001731603 -516.84607 0 152503 -516.84607 -516.84607 -0.0013758487 0.0013517702 -0.00054711889 -0.0049321974 -516.84607 0 Loop time of 0.354818 on 1 procs for 539 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 = -516.83920431 -516.84606827 -516.84606827 Force two-norm initial, final = 1.11016 5.46051e-06 Force max component initial, final = 1.03165 3.9146e-06 Final line search alpha, max atom move = 1 3.9146e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26039 | 0.26039 | 0.26039 | 0.0 | 73.39 Neigh | 0.03448 | 0.03448 | 0.03448 | 0.0 | 9.72 Comm | 0.015451 | 0.015451 | 0.015451 | 0.0 | 4.35 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.17 Other | | 0.04377 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 152503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152503 -516.95265 -516.95265 -471.86237 -545.96457 260.92304 -1130.5456 -516.95265 0 152600 -516.95711 -516.95711 29.632827 84.582998 12.042186 -7.7267027 -516.95711 0 152700 -516.95716 -516.95716 3.6214878 4.0872517 2.6687546 4.1084571 -516.95716 0 152800 -516.95716 -516.95716 0.59625461 0.060384864 0.57929632 1.1490827 -516.95716 0 152827 -516.95716 -516.95716 -0.023520683 -0.039959347 -0.019366264 -0.011236438 -516.95716 0 Loop time of 0.20874 on 1 procs for 324 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.952649223 -516.95715679 -516.95715679 Force two-norm initial, final = 1.05953 4.72071e-05 Force max component initial, final = 0.896885 3.16961e-05 Final line search alpha, max atom move = 1 3.16961e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14903 | 0.14903 | 0.14903 | 0.0 | 71.39 Neigh | 0.025177 | 0.025177 | 0.025177 | 0.0 | 12.06 Comm | 0.0093079 | 0.0093079 | 0.0093079 | 0.0 | 4.46 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.16 Other | | 0.02484 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152827 -517.04379 -517.04379 -467.32809 -782.26912 292.38249 -912.09763 -517.04379 0 152900 -517.04648 -517.04648 -12.659613 -38.289103 50.691043 -50.38078 -517.04648 0 153000 -517.0465 -517.0465 -0.41114632 -1.9459882 -0.36730649 1.0798557 -517.0465 0 153100 -517.0465 -517.0465 -0.61887924 0.2683542 -1.678372 -0.44661993 -517.0465 0 153200 -517.0465 -517.0465 0.10275479 0.013693575 0.053195312 0.24137549 -517.0465 0 153300 -517.0465 -517.0465 -0.16906041 -0.20284509 -0.15180364 -0.1525325 -517.0465 0 153400 -517.0465 -517.0465 -0.00722521 -0.031488643 0.091222041 -0.081409028 -517.0465 0 153500 -517.0465 -517.0465 0.043559014 0.053609167 0.047589108 0.029478768 -517.0465 0 153600 -517.0465 -517.0465 -0.015033397 -0.014289147 -0.019079851 -0.011731193 -517.0465 0 153620 -517.0465 -517.0465 -0.00035437941 -0.00046449922 -0.0015999202 0.0010012812 -517.0465 0 Loop time of 0.492379 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 = -517.043792146 -517.046499297 -517.046499297 Force two-norm initial, final = 1.00836 1.54895e-06 Force max component initial, final = 0.723366 1.26824e-06 Final line search alpha, max atom move = 1 1.26824e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38049 | 0.38049 | 0.38049 | 0.0 | 77.28 Neigh | 0.027664 | 0.027664 | 0.027664 | 0.0 | 5.62 Comm | 0.020407 | 0.020407 | 0.020407 | 0.0 | 4.14 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.18 Other | | 0.06277 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153620 -517.09883 -517.09883 -327.79356 -781.14256 381.43892 -583.67705 -517.09883 0 153700 -517.0999 -517.0999 -5.1771897 -16.565537 -0.02935659 1.0633243 -517.0999 0 153800 -517.0999 -517.0999 0.10224596 0.8815993 -0.85224546 0.27738406 -517.0999 0 153900 -517.0999 -517.0999 -0.47577089 -1.3202277 -0.59666744 0.48958243 -517.0999 0 154000 -517.0999 -517.0999 0.03245458 0.15958669 -0.22546183 0.16323888 -517.0999 0 154100 -517.0999 -517.0999 -0.0020571832 -0.00270634 -0.0043192583 0.00085404871 -517.0999 0 154200 -517.0999 -517.0999 5.715699e-06 3.5634377e-05 -2.1273205e-05 2.7859254e-06 -517.0999 0 154300 -517.0999 -517.0999 4.0951818e-08 6.7601131e-08 3.3206086e-08 2.2048239e-08 -517.0999 0 154365 -517.0999 -517.0999 4.8192695e-09 1.9889894e-08 -1.7791626e-09 -3.6529229e-09 -517.0999 0 Loop time of 0.486829 on 1 procs for 745 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 = -517.098826308 -517.099903903 -517.099903903 Force two-norm initial, final = 0.842317 1.83136e-11 Force max component initial, final = 0.619346 1.57718e-11 Final line search alpha, max atom move = 1 1.57718e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38533 | 0.38533 | 0.38533 | 0.0 | 79.15 Neigh | 0.020456 | 0.020456 | 0.020456 | 0.0 | 4.20 Comm | 0.018997 | 0.018997 | 0.018997 | 0.0 | 3.90 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.18 Other | | 0.06105 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 154365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154365 -517.10937 -517.10937 -118.65936 -677.48257 522.5885 -201.08399 -517.10937 0 154400 -517.10958 -517.10958 18.661985 23.153817 24.381966 8.4501734 -517.10958 0 154500 -517.10959 -517.10959 0.60892672 2.7572724 0.28994602 -1.2204383 -517.10959 0 154600 -517.10959 -517.10959 0.12683479 0.14032672 0.062467232 0.17771041 -517.10959 0 154622 -517.10959 -517.10959 0.009986132 0.061577523 -0.08594203 0.054322902 -517.10959 0 Loop time of 0.176075 on 1 procs for 257 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.109372683 -517.109588511 -517.109588511 Force two-norm initial, final = 0.697776 0.000100044 Force max component initial, final = 0.537063 6.81062e-05 Final line search alpha, max atom move = 1 6.81062e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13902 | 0.13902 | 0.13902 | 0.0 | 78.96 Neigh | 0.0078006 | 0.0078006 | 0.0078006 | 0.0 | 4.43 Comm | 0.0069144 | 0.0069144 | 0.0069144 | 0.0 | 3.93 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.04 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.16 Other | | 0.02199 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 154622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154622 -517.04804 -517.04804 295.39389 168.5492 126.45286 591.17961 -517.04804 0 154700 -517.04903 -517.04903 11.844062 -15.220898 33.432163 17.320921 -517.04903 0 154800 -517.04904 -517.04904 1.2426406 3.4686181 4.6727902 -4.4134865 -517.04904 0 154900 -517.04904 -517.04904 -0.4045832 0.045361159 -1.1796001 -0.079510649 -517.04904 0 155000 -517.04904 -517.04904 -0.0015363064 -0.0006394242 -0.0026099783 -0.0013595167 -517.04904 0 155026 -517.04904 -517.04904 -0.00079152632 0.0035683618 -0.0043082931 -0.0016346476 -517.04904 0 Loop time of 0.287615 on 1 procs for 404 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.048041187 -517.049039554 -517.049039554 Force two-norm initial, final = 0.518669 4.63462e-06 Force max component initial, final = 0.468619 3.41566e-06 Final line search alpha, max atom move = 1 3.41566e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22167 | 0.22167 | 0.22167 | 0.0 | 77.07 Neigh | 0.019229 | 0.019229 | 0.019229 | 0.0 | 6.69 Comm | 0.011322 | 0.011322 | 0.011322 | 0.0 | 3.94 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.17 Other | | 0.03481 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 155026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155026 -517.01319 -517.01319 24.519409 -538.22701 460.86077 150.92447 -517.01319 0 155100 -517.01341 -517.01341 -5.4761643 -4.1986556 2.1390961 -14.368933 -517.01341 0 155200 -517.01342 -517.01342 0.010994938 -0.030823741 -0.098542677 0.16235123 -517.01342 0 155300 -517.01342 -517.01342 0.00050126692 0.0015147661 -0.0020634138 0.0020524485 -517.01342 0 155400 -517.01342 -517.01342 8.8048014e-06 1.0946066e-05 7.5411274e-06 7.9272107e-06 -517.01342 0 155500 -517.01342 -517.01342 1.5445594e-07 5.4877981e-08 1.6243056e-07 2.4605929e-07 -517.01342 0 155557 -517.01342 -517.01342 2.8184749e-09 6.2262284e-09 1.6731593e-09 5.5603703e-10 -517.01342 0 Loop time of 0.369391 on 1 procs for 531 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.013191359 -517.013415282 -517.013415282 Force two-norm initial, final = 0.577244 6.02017e-12 Force max component initial, final = 0.426712 4.93757e-12 Final line search alpha, max atom move = 1 4.93757e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30385 | 0.30385 | 0.30385 | 0.0 | 82.26 Neigh | 0.0046692 | 0.0046692 | 0.0046692 | 0.0 | 1.26 Comm | 0.012571 | 0.012571 | 0.012571 | 0.0 | 3.40 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.18 Other | | 0.04753 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 155557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155557 -516.94904 -516.94904 170.18589 -431.03896 452.23145 489.36516 -516.94904 0 155600 -516.94994 -516.94994 3.2346854 25.150729 -5.2322498 -10.214423 -516.94994 0 155700 -516.94998 -516.94998 -6.4733396 1.5780282 0.59764378 -21.595691 -516.94998 0 155800 -516.94998 -516.94998 0.31551489 1.0007475 -0.77389975 0.71969694 -516.94998 0 155900 -516.94998 -516.94998 -0.018114362 -0.071788545 0.12055324 -0.10310778 -516.94998 0 156000 -516.94998 -516.94998 0.0012657142 0.0042477385 -0.00038114576 -6.9450144e-05 -516.94998 0 156100 -516.94998 -516.94998 5.3914123e-05 7.1710436e-05 -5.1917972e-05 0.0001419499 -516.94998 0 156181 -516.94998 -516.94998 8.9747228e-05 9.1561214e-05 5.7771514e-05 0.00011990896 -516.94998 0 Loop time of 0.448054 on 1 procs for 624 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.949040415 -516.949983829 -516.949983829 Force two-norm initial, final = 0.643533 1.28725e-07 Force max component initial, final = 0.387982 9.50637e-08 Final line search alpha, max atom move = 1 9.50637e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34123 | 0.34123 | 0.34123 | 0.0 | 76.16 Neigh | 0.0199 | 0.0199 | 0.0199 | 0.0 | 4.44 Comm | 0.033138 | 0.033138 | 0.033138 | 0.0 | 7.40 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.15 Other | | 0.05297 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 156181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156181 -516.86842 -516.86842 314.06946 -306.60757 436.66707 812.14888 -516.86842 0 156200 -516.87034 -516.87034 -17.837925 -13.668706 -7.5757352 -32.269333 -516.87034 0 156300 -516.87064 -516.87064 -9.6578036 -7.2749292 -22.748692 1.0502108 -516.87064 0 156400 -516.87064 -516.87064 0.10508465 -1.2729236 0.97494301 0.61323456 -516.87064 0 156500 -516.87064 -516.87064 0.39544187 0.015496195 0.40920016 0.76162926 -516.87064 0 156543 -516.87064 -516.87064 0.014583457 0.006302111 -0.017908239 0.055356499 -516.87064 0 Loop time of 0.230705 on 1 procs for 362 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 = -516.868421735 -516.870641075 -516.870641075 Force two-norm initial, final = 0.796979 7.11539e-05 Force max component initial, final = 0.643973 4.38924e-05 Final line search alpha, max atom move = 1 4.38924e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17249 | 0.17249 | 0.17249 | 0.0 | 74.77 Neigh | 0.018205 | 0.018205 | 0.018205 | 0.0 | 7.89 Comm | 0.010134 | 0.010134 | 0.010134 | 0.0 | 4.39 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.18 Other | | 0.02938 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 156543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156543 -516.78561 -516.78561 492.08939 -56.314373 446.22508 1086.3575 -516.78561 0 156600 -516.78948 -516.78948 -20.709855 -20.281179 -33.735913 -8.1124728 -516.78948 0 156700 -516.78967 -516.78967 -1.1514342 -2.9423143 -1.1791863 0.66719807 -516.78967 0 156800 -516.78967 -516.78967 -0.22521202 -0.51304926 -0.091179629 -0.071407171 -516.78967 0 156900 -516.78967 -516.78967 0.026001264 0.034804587 0.048695195 -0.0054959901 -516.78967 0 157000 -516.78967 -516.78967 0.0038106189 0.00082746887 0.00048916743 0.010115221 -516.78967 0 157100 -516.78967 -516.78967 -6.6969864e-07 -2.6356746e-06 4.4528086e-07 1.812978e-07 -516.78967 0 157200 -516.78967 -516.78967 5.4902421e-09 6.5043334e-09 4.4849648e-09 5.4814283e-09 -516.78967 0 Loop time of 0.46563 on 1 procs for 657 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.785611833 -516.789673725 -516.789673725 Force two-norm initial, final = 0.970735 1.19726e-11 Force max component initial, final = 0.861597 5.16089e-12 Final line search alpha, max atom move = 1 5.16089e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35905 | 0.35905 | 0.35905 | 0.0 | 77.11 Neigh | 0.026937 | 0.026937 | 0.026937 | 0.0 | 5.79 Comm | 0.017663 | 0.017663 | 0.017663 | 0.0 | 3.79 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.17 Other | | 0.06103 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 157200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157200 -516.71591 -516.71591 688.37287 318.98093 417.73382 1328.4039 -516.71591 0 157300 -516.7225 -516.7225 23.526723 32.858034 -5.2699996 42.992134 -516.7225 0 157400 -516.72253 -516.72253 0.43502598 -0.40990427 -1.6579871 3.3729693 -516.72253 0 157500 -516.72253 -516.72253 -0.62033907 -1.064643 2.0626746 -2.8590487 -516.72253 0 157600 -516.72253 -516.72253 -0.0074449899 0.040770572 0.041945196 -0.10505074 -516.72253 0 157700 -516.72253 -516.72253 0.01042111 0.0076833181 0.0098281981 0.013751813 -516.72253 0 157800 -516.72253 -516.72253 -1.8049069e-06 5.0834465e-05 -1.0299271e-05 -4.5949914e-05 -516.72253 0 157891 -516.72253 -516.72253 -1.1485565e-07 -2.7689097e-07 -2.0936554e-07 1.4168955e-07 -516.72253 0 Loop time of 0.437373 on 1 procs for 691 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 = -516.715910697 -516.722528884 -516.722528884 Force two-norm initial, final = 1.18086 3.65622e-10 Force max component initial, final = 1.05396 2.19783e-10 Final line search alpha, max atom move = 1 2.19783e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32264 | 0.32264 | 0.32264 | 0.0 | 73.77 Neigh | 0.030139 | 0.030139 | 0.030139 | 0.0 | 6.89 Comm | 0.01845 | 0.01845 | 0.01845 | 0.0 | 4.22 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.17 Other | | 0.0653 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 157891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157891 -516.67548 -516.67548 844.54166 727.00967 319.1624 1487.4529 -516.67548 0 157900 -516.68149 -516.68149 -424.34307 -1348.0884 253.12433 -178.06516 -516.68149 0 158000 -516.68442 -516.68442 -9.1417941 -13.375445 -3.2876894 -10.762248 -516.68442 0 158100 -516.68447 -516.68447 -0.9345723 -1.4342643 -0.55558715 -0.81386548 -516.68447 0 158200 -516.68448 -516.68448 5.0279627 3.7330671 7.9951362 3.3556848 -516.68448 0 158300 -516.68448 -516.68448 0.18357962 -0.01037919 0.070623071 0.49049498 -516.68448 0 158400 -516.68448 -516.68448 -0.01251719 -0.039797573 -0.084069144 0.086315148 -516.68448 0 158500 -516.68448 -516.68448 0.0011761814 0.011776289 -0.0068131131 -0.0014346314 -516.68448 0 158600 -516.68448 -516.68448 -0.01170446 -0.0071266497 -0.017087163 -0.010899567 -516.68448 0 158700 -516.68448 -516.68448 -1.2993388e-06 -5.4637349e-07 -1.4148988e-06 -1.9367442e-06 -516.68448 0 158714 -516.68448 -516.68448 -6.9330258e-07 -7.4267866e-06 5.0790881e-06 2.6779083e-07 -516.68448 0 Loop time of 0.590583 on 1 procs for 823 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.675477897 -516.684475966 -516.684475966 Force two-norm initial, final = 1.38978 7.54811e-09 Force max component initial, final = 1.18079 5.89814e-09 Final line search alpha, max atom move = 1 5.89814e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45708 | 0.45708 | 0.45708 | 0.0 | 77.39 Neigh | 0.028201 | 0.028201 | 0.028201 | 0.0 | 4.78 Comm | 0.032156 | 0.032156 | 0.032156 | 0.0 | 5.44 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.17 Other | | 0.07199 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158714 -516.66675 -516.66675 595.24131 608.60693 168.40769 1008.7093 -516.66675 0 158800 -516.67084 -516.67084 -72.299902 -93.0442 -64.94991 -58.905598 -516.67084 0 158900 -516.6709 -516.6709 0.036817688 -0.38169949 0.7250196 -0.23286705 -516.6709 0 159000 -516.6709 -516.6709 0.0095110282 -0.075559455 -0.13614832 0.24024086 -516.6709 0 159100 -516.6709 -516.6709 0.0021723623 -0.030364673 0.032090646 0.0047911139 -516.6709 0 159200 -516.6709 -516.6709 -0.00018530479 -0.00053781929 9.5272819e-05 -0.00011336788 -516.6709 0 159300 -516.6709 -516.6709 3.4372627e-08 -1.9077246e-07 8.841089e-07 -5.9021856e-07 -516.6709 0 159341 -516.6709 -516.6709 -2.7860971e-08 1.4677183e-07 2.5694052e-09 -2.3292415e-07 -516.6709 0 Loop time of 0.411669 on 1 procs for 627 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.666745383 -516.670903294 -516.670903294 Force two-norm initial, final = 0.97878 5.76782e-10 Force max component initial, final = 0.801304 1.85057e-10 Final line search alpha, max atom move = 1 1.85057e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3164 | 0.3164 | 0.3164 | 0.0 | 76.86 Neigh | 0.025815 | 0.025815 | 0.025815 | 0.0 | 6.27 Comm | 0.016381 | 0.016381 | 0.016381 | 0.0 | 3.98 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.17 Other | | 0.05225 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 159341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159341 -516.66685 -516.66685 246.98054 266.92172 58.600562 415.41935 -516.66685 0 159400 -516.6675 -516.6675 -5.046689 -0.57971867 -1.1946699 -13.365678 -516.6675 0 159500 -516.66755 -516.66755 -6.8026594 -7.7605996 -7.2558143 -5.3915645 -516.66755 0 159600 -516.66755 -516.66755 -0.15537704 0.06134661 -0.13774571 -0.389732 -516.66755 0 159700 -516.66755 -516.66755 0.011959815 0.068584023 -0.053401429 0.02069685 -516.66755 0 159800 -516.66755 -516.66755 -0.033992695 -0.063865647 0.02432013 -0.062432568 -516.66755 0 159817 -516.66755 -516.66755 0.1064849 0.11179072 0.20678895 0.00087503661 -516.66755 0 Loop time of 0.305267 on 1 procs for 476 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.666849198 -516.667545479 -516.667545479 Force two-norm initial, final = 0.408197 0.000188859 Force max component initial, final = 0.330161 0.000164387 Final line search alpha, max atom move = 1 0.000164387 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22035 | 0.22035 | 0.22035 | 0.0 | 72.18 Neigh | 0.02117 | 0.02117 | 0.02117 | 0.0 | 6.93 Comm | 0.026362 | 0.026362 | 0.026362 | 0.0 | 8.64 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.17 Other | | 0.03679 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 159817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159817 -516.66903 -516.66903 -121.5707 -149.53732 -31.761718 -183.41305 -516.66903 0 159900 -516.6692 -516.6692 -9.0904077 -2.2102388 -18.254235 -6.8067491 -516.6692 0 160000 -516.6692 -516.6692 0.82938727 2.8374044 0.17683457 -0.52607712 -516.6692 0 160100 -516.6692 -516.6692 0.014958376 -0.071097686 -0.025672609 0.14164542 -516.6692 0 160200 -516.6692 -516.6692 -0.026757468 -0.018438202 -0.034582868 -0.027251334 -516.6692 0 160300 -516.6692 -516.6692 -0.0026501506 -0.0020553489 -0.0036102287 -0.0022848742 -516.6692 0 160400 -516.6692 -516.6692 6.2600303e-05 0.00010497818 -4.4110478e-05 0.00012693321 -516.6692 0 160500 -516.6692 -516.6692 -9.0801478e-07 4.131382e-06 -1.3363445e-06 -5.5190818e-06 -516.6692 0 160600 -516.6692 -516.6692 -1.2143839e-09 3.4567624e-08 -8.3327725e-08 4.511695e-08 -516.6692 0 160637 -516.6692 -516.6692 -3.8169263e-10 3.2951344e-09 5.0549241e-10 -4.9457047e-09 -516.6692 0 Loop time of 0.488485 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 = -516.669029523 -516.669199682 -516.669199682 Force two-norm initial, final = 0.197154 7.85033e-12 Force max component initial, final = 0.145799 3.93131e-12 Final line search alpha, max atom move = 1 3.93131e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39284 | 0.39284 | 0.39284 | 0.0 | 80.42 Neigh | 0.0071421 | 0.0071421 | 0.0071421 | 0.0 | 1.46 Comm | 0.01929 | 0.01929 | 0.01929 | 0.0 | 3.95 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.19 Other | | 0.06816 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 160637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160637 -516.67565 -516.67565 -449.73551 -509.28248 -135.66424 -704.25979 -516.67565 0 160700 -516.67793 -516.67793 -2.3023584 -7.614107 -12.907197 13.614229 -516.67793 0 160800 -516.67798 -516.67798 0.75838735 1.0458621 10.159705 -8.9304054 -516.67798 0 160900 -516.67799 -516.67799 -0.71553232 -0.43191289 -0.31599987 -1.3986842 -516.67799 0 160973 -516.67799 -516.67799 0.045285331 -0.062959754 0.029071026 0.16974472 -516.67799 0 Loop time of 0.218991 on 1 procs for 336 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.675645019 -516.677985073 -516.677985073 Force two-norm initial, final = 0.725249 0.000162486 Force max component initial, final = 0.559779 0.000134903 Final line search alpha, max atom move = 1 0.000134903 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15617 | 0.15617 | 0.15617 | 0.0 | 71.31 Neigh | 0.025821 | 0.025821 | 0.025821 | 0.0 | 11.79 Comm | 0.0097609 | 0.0097609 | 0.0097609 | 0.0 | 4.46 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.16 Other | | 0.02683 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 160973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160973 -516.69839 -516.69839 -666.04381 -653.56154 -279.01841 -1065.5515 -516.69839 0 161000 -516.70337 -516.70337 32.355716 5.2231417 72.979408 18.8646 -516.70337 0 161100 -516.70397 -516.70397 4.3165168 10.113747 -0.34057957 3.1763831 -516.70397 0 161200 -516.70397 -516.70397 -3.0141546 3.5611022 -7.4845749 -5.1189912 -516.70397 0 161300 -516.70397 -516.70397 -0.028857327 -1.9409997 0.81316256 1.0412651 -516.70397 0 161400 -516.70398 -516.70398 0.30300713 0.20551724 0.45730145 0.24620269 -516.70398 0 161500 -516.70398 -516.70398 -0.0058743326 -0.0089364284 -0.013166204 0.0044796344 -516.70398 0 161600 -516.70398 -516.70398 -0.016580525 -0.015969573 -0.030735094 -0.0030369063 -516.70398 0 161617 -516.70398 -516.70398 0.0018825987 0.0013617476 0.00065669613 0.0036293525 -516.70398 0 Loop time of 0.404344 on 1 procs for 644 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 = -516.69838829 -516.703975174 -516.703975174 Force two-norm initial, final = 1.05953 4.98839e-06 Force max component initial, final = 0.84665 2.88313e-06 Final line search alpha, max atom move = 1 2.88313e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30333 | 0.30333 | 0.30333 | 0.0 | 75.02 Neigh | 0.030748 | 0.030748 | 0.030748 | 0.0 | 7.60 Comm | 0.017273 | 0.017273 | 0.017273 | 0.0 | 4.27 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.18 Other | | 0.05214 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161617 -516.75121 -516.75121 -696.71246 -518.85447 -355.03945 -1216.2435 -516.75121 0 161700 -516.75789 -516.75789 0.81777998 4.1195985 2.9466233 -4.6128818 -516.75789 0 161800 -516.75801 -516.75801 -0.43062055 1.1010946 -1.2173953 -1.175561 -516.75801 0 161900 -516.75801 -516.75801 -0.16244906 1.6055961 -3.4182109 1.3252676 -516.75801 0 162000 -516.75801 -516.75801 0.099586869 -0.027895579 0.07084898 0.25580721 -516.75801 0 162067 -516.75801 -516.75801 -0.0002536118 0.0043927853 -0.0031907802 -0.0019628406 -516.75801 0 Loop time of 0.293801 on 1 procs for 450 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 = -516.751206765 -516.758009331 -516.758009331 Force two-norm initial, final = 1.13855 4.65332e-06 Force max component initial, final = 0.965862 3.48719e-06 Final line search alpha, max atom move = 1 3.48719e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21953 | 0.21953 | 0.21953 | 0.0 | 74.72 Neigh | 0.022804 | 0.022804 | 0.022804 | 0.0 | 7.76 Comm | 0.012733 | 0.012733 | 0.012733 | 0.0 | 4.33 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.17 Other | | 0.03815 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 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 : 162067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162067 -516.82616 -516.82616 -513.4995 -114.4209 -407.90166 -1018.1759 -516.82616 0 162100 -516.8303 -516.8303 25.83474 35.724861 33.113507 8.6658508 -516.8303 0 162200 -516.83055 -516.83055 0.70725769 3.9702884 3.6800027 -5.528518 -516.83055 0 162300 -516.83055 -516.83055 -0.11645694 0.16106893 -0.32998787 -0.18045187 -516.83055 0 162400 -516.83055 -516.83055 0.060565984 0.10891017 0.047104745 0.025683039 -516.83055 0 162410 -516.83055 -516.83055 0.11031292 0.17021478 -0.029986305 0.19071027 -516.83055 0 Loop time of 0.219035 on 1 procs for 343 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 = -516.826161451 -516.830552836 -516.830552836 Force two-norm initial, final = 0.918962 0.000222901 Force max component initial, final = 0.808125 0.000151355 Final line search alpha, max atom move = 1 0.000151355 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1573 | 0.1573 | 0.1573 | 0.0 | 71.82 Neigh | 0.025512 | 0.025512 | 0.025512 | 0.0 | 11.65 Comm | 0.0095704 | 0.0095704 | 0.0095704 | 0.0 | 4.37 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.18 Other | | 0.02619 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 162410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162410 -516.90447 -516.90447 -362.84791 169.64065 -445.32799 -812.85639 -516.90447 0 162500 -516.90706 -516.90706 8.2178583 -77.057583 -6.9122598 108.62342 -516.90706 0 162600 -516.90711 -516.90711 1.9516693 2.6204323 3.0527005 0.18187492 -516.90711 0 162700 -516.90711 -516.90711 -0.22989728 -0.19731118 0.45947724 -0.95185791 -516.90711 0 162800 -516.90711 -516.90711 0.010344967 -0.031803447 0.068766938 -0.0059285912 -516.90711 0 162837 -516.90711 -516.90711 -0.042580651 -0.19115394 0.093391552 -0.029979568 -516.90711 0 Loop time of 0.297478 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 = -516.904467736 -516.907108614 -516.907108614 Force two-norm initial, final = 0.779812 0.000175728 Force max component initial, final = 0.644906 0.000151597 Final line search alpha, max atom move = 1 0.000151597 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21177 | 0.21177 | 0.21177 | 0.0 | 71.19 Neigh | 0.034605 | 0.034605 | 0.034605 | 0.0 | 11.63 Comm | 0.013163 | 0.013163 | 0.013163 | 0.0 | 4.42 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.18 Other | | 0.03731 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9483 ave 9483 max 9483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9483 Ave neighs/atom = 81.75 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 : 162837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162837 -516.97182 -516.97182 -230.41753 345.17168 -456.24588 -580.1784 -516.97182 0 162900 -516.97312 -516.97312 -5.4436718 -2.3182839 -5.1551365 -8.8575949 -516.97312 0 163000 -516.97315 -516.97315 -2.0287541 -5.4930418 -0.79650727 0.20328672 -516.97315 0 163100 -516.97315 -516.97315 -0.43885238 -0.91019299 -0.043630006 -0.36273415 -516.97315 0 163200 -516.97315 -516.97315 -0.32573296 -0.31094491 0.30296452 -0.9692185 -516.97315 0 163300 -516.97315 -516.97315 -0.075919812 -0.082059347 -0.046604735 -0.099095354 -516.97315 0 163334 -516.97315 -516.97315 -0.0029080156 -0.00033951678 -0.0037222137 -0.0046623162 -516.97315 0 Loop time of 0.3713 on 1 procs for 497 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.971817336 -516.973150767 -516.973150767 Force two-norm initial, final = 0.66528 1.46191e-05 Force max component initial, final = 0.46018 3.69811e-06 Final line search alpha, max atom move = 1 3.69811e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22379 | 0.22379 | 0.22379 | 0.0 | 60.27 Neigh | 0.049939 | 0.049939 | 0.049939 | 0.0 | 13.45 Comm | 0.011204 | 0.011204 | 0.011204 | 0.0 | 3.02 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.12 Other | | 0.08584 | | | 23.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9475 ave 9475 max 9475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9475 Ave neighs/atom = 81.681 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 : 163334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163334 -517.01591 -517.01591 -119.77491 437.53865 -468.80751 -328.05586 -517.01591 0 163400 -517.01638 -517.01638 2.9466685 6.8728725 -1.9253536 3.8924867 -517.01638 0 163500 -517.01639 -517.01639 0.54601227 0.34757828 0.90537949 0.38507904 -517.01639 0 163600 -517.01639 -517.01639 -0.29214232 -0.57059438 -0.055183617 -0.25064897 -517.01639 0 163700 -517.01639 -517.01639 -0.0075919815 -0.02037369 -0.009376068 0.0069738138 -517.01639 0 163800 -517.01639 -517.01639 -0.0013138155 0.0062905442 -0.0037176588 -0.0065143317 -517.01639 0 163900 -517.01639 -517.01639 -6.7538046e-06 -6.5244989e-06 -6.5315141e-06 -7.2054008e-06 -517.01639 0 164000 -517.01639 -517.01639 -3.3569204e-08 -3.0771776e-07 6.2213035e-08 1.4479711e-07 -517.01639 0 164100 -517.01639 -517.01639 3.1691826e-09 -3.4096263e-08 -2.9723361e-09 4.6576147e-08 -517.01639 0 164110 -517.01639 -517.01639 1.0666727e-08 1.1419184e-08 1.3664187e-08 6.9168102e-09 -517.01639 0 Loop time of 0.427809 on 1 procs for 776 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 = -517.015914296 -517.016391002 -517.016391002 Force two-norm initial, final = 0.578186 1.70319e-11 Force max component initial, final = 0.371782 1.08375e-11 Final line search alpha, max atom move = 1 1.08375e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3495 | 0.3495 | 0.3495 | 0.0 | 81.70 Neigh | 0.011073 | 0.011073 | 0.011073 | 0.0 | 2.59 Comm | 0.01573 | 0.01573 | 0.01573 | 0.0 | 3.68 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.17 Other | | 0.05066 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9460 ave 9460 max 9460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9460 Ave neighs/atom = 81.5517 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 : 164110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164110 -517.02504 -517.02504 71.156424 662.12345 -463.47305 14.818869 -517.02504 0 164200 -517.02516 -517.02516 -0.58290377 -0.69260235 -1.0056319 -0.050477049 -517.02516 0 164300 -517.02516 -517.02516 -0.12221428 -0.27264003 0.084357821 -0.17836064 -517.02516 0 164400 -517.02516 -517.02516 -0.021519865 -0.041461235 0.018207012 -0.041305372 -517.02516 0 164496 -517.02516 -517.02516 -0.01872635 -0.015563178 -0.019909578 -0.020706294 -517.02516 0 Loop time of 0.20176 on 1 procs for 386 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 = -517.025042042 -517.025162518 -517.025162518 Force two-norm initial, final = 0.64101 2.60299e-05 Force max component initial, final = 0.525045 1.64203e-05 Final line search alpha, max atom move = 1 1.64203e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16907 | 0.16907 | 0.16907 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072854 | 0.0072854 | 0.0072854 | 0.0 | 3.61 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.17 Other | | 0.02501 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164496 -516.99241 -516.99241 188.13475 633.55917 -399.59266 330.43774 -516.99241 0 164500 -516.99259 -516.99259 -267.8587 -344.82302 -507.47118 48.718108 -516.99259 0 164600 -516.99289 -516.99289 2.7165806 -2.9890463 7.5328244 3.6059638 -516.99289 0 164700 -516.9929 -516.9929 -0.023698987 0.033325605 -0.028233288 -0.076189278 -516.9929 0 164800 -516.9929 -516.9929 0.022648595 0.020525122 0.036348772 0.011071892 -516.9929 0 164900 -516.9929 -516.9929 0.00099690382 -8.5478705e-05 0.00073042723 0.0023457629 -516.9929 0 165000 -516.9929 -516.9929 3.6980813e-08 2.3179239e-08 -1.7654719e-07 2.6431039e-07 -516.9929 0 165024 -516.9929 -516.9929 4.7411681e-07 4.0559669e-07 5.2068738e-07 4.9606635e-07 -516.9929 0 Loop time of 0.274036 on 1 procs for 528 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 = -516.992408521 -516.99289926 -516.99289926 Force two-norm initial, final = 0.655283 8.70622e-10 Force max component initial, final = 0.502413 4.13049e-10 Final line search alpha, max atom move = 1 4.13049e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22065 | 0.22065 | 0.22065 | 0.0 | 80.52 Neigh | 0.011281 | 0.011281 | 0.011281 | 0.0 | 4.12 Comm | 0.010348 | 0.010348 | 0.010348 | 0.0 | 3.78 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.04 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.16 Other | | 0.03123 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165024 -516.92502 -516.92502 409.72529 756.57482 -248.37152 720.97256 -516.92502 0 165100 -516.92704 -516.92704 -3.6361703 -3.2512424 -3.8774284 -3.7798402 -516.92704 0 165200 -516.92705 -516.92705 0.0694675 -0.0042747274 0.22740994 -0.014732712 -516.92705 0 165300 -516.92705 -516.92705 -0.90957429 -1.4212767 -0.17564887 -1.1317973 -516.92705 0 165400 -516.92705 -516.92705 0.040980402 0.045223584 0.037890284 0.039827337 -516.92705 0 165500 -516.92705 -516.92705 3.9939845e-05 -0.00033206276 0.00095525221 -0.00050336992 -516.92705 0 165600 -516.92705 -516.92705 4.2752451e-06 -6.3853342e-06 2.2229762e-05 -3.0186928e-06 -516.92705 0 165700 -516.92705 -516.92705 3.7309896e-08 -3.3279258e-07 3.6761958e-07 7.7102689e-08 -516.92705 0 165735 -516.92705 -516.92705 1.0097752e-07 1.2380567e-07 4.8512879e-08 1.3061401e-07 -516.92705 0 Loop time of 0.405741 on 1 procs for 711 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 = -516.925024755 -516.92705324 -516.92705324 Force two-norm initial, final = 0.874039 1.48322e-10 Force max component initial, final = 0.600036 1.03595e-10 Final line search alpha, max atom move = 1 1.03595e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3201 | 0.3201 | 0.3201 | 0.0 | 78.89 Neigh | 0.017971 | 0.017971 | 0.017971 | 0.0 | 4.43 Comm | 0.016312 | 0.016312 | 0.016312 | 0.0 | 4.02 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.17 Other | | 0.05053 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 165735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165735 -516.83462 -516.83462 479.25166 631.7444 -188.95558 994.96617 -516.83462 0 165800 -516.83846 -516.83846 -42.767926 -77.971489 -12.886903 -37.445387 -516.83846 0 165900 -516.83861 -516.83861 -11.161115 -8.2865926 -9.2369502 -15.959801 -516.83861 0 166000 -516.83861 -516.83861 0.5325144 -0.23532276 1.0324244 0.80044158 -516.83861 0 166100 -516.83861 -516.83861 -0.16120428 -0.19228527 -0.018551964 -0.27277561 -516.83861 0 166200 -516.83861 -516.83861 0.014136695 0.027678525 0.0096446284 0.0050869316 -516.83861 0 166300 -516.83861 -516.83861 -1.3655823e-05 -8.8322798e-05 0.00056181879 -0.00051446346 -516.83861 0 166305 -516.83861 -516.83861 -0.0057256587 -0.0055331487 -0.0032913259 -0.0083525014 -516.83861 0 Loop time of 0.30633 on 1 procs for 570 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.834622624 -516.838611211 -516.838611211 Force two-norm initial, final = 0.985003 8.37831e-06 Force max component initial, final = 0.789313 6.62635e-06 Final line search alpha, max atom move = 1 6.62635e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24129 | 0.24129 | 0.24129 | 0.0 | 78.77 Neigh | 0.018137 | 0.018137 | 0.018137 | 0.0 | 5.92 Comm | 0.012001 | 0.012001 | 0.012001 | 0.0 | 3.92 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.04 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.15 Other | | 0.03432 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 166305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166305 -516.73958 -516.73958 461.48894 368.58458 -155.9977 1171.8799 -516.73958 0 166400 -516.74542 -516.74542 -4.4774378 -2.9206173 -9.2857831 -1.2259131 -516.74542 0 166500 -516.74543 -516.74543 0.47707904 5.358609 -2.3702241 -1.5571478 -516.74543 0 166600 -516.74543 -516.74543 -0.22496192 -0.25075252 -0.27650701 -0.14762623 -516.74543 0 166700 -516.74543 -516.74543 0.019898032 0.057332871 -0.0051185946 0.0074798191 -516.74543 0 166800 -516.74543 -516.74543 0.00011195915 0.00011786302 0.00012304628 9.496816e-05 -516.74543 0 166900 -516.74543 -516.74543 4.2255598e-08 1.1547798e-08 1.3678543e-07 -2.1566438e-08 -516.74543 0 167000 -516.74543 -516.74543 -6.6453129e-10 -2.8072307e-09 -4.1465716e-09 4.9602085e-09 -516.74543 0 167019 -516.74543 -516.74543 2.4386509e-09 3.0355494e-09 2.1108832e-09 2.16952e-09 -516.74543 0 Loop time of 0.395017 on 1 procs for 714 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 = -516.739578615 -516.745430812 -516.745430812 Force two-norm initial, final = 1.03439 4.94308e-12 Force max component initial, final = 0.929991 2.40961e-12 Final line search alpha, max atom move = 1 2.40961e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30901 | 0.30901 | 0.30901 | 0.0 | 78.23 Neigh | 0.020906 | 0.020906 | 0.020906 | 0.0 | 5.29 Comm | 0.015888 | 0.015888 | 0.015888 | 0.0 | 4.02 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.17 Other | | 0.04841 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167019 -516.65507 -516.65507 327.62566 -140.08911 -79.244247 1202.2103 -516.65507 0 167100 -516.66173 -516.66173 69.728002 83.395017 43.619022 82.169967 -516.66173 0 167200 -516.66182 -516.66182 0.58809136 1.5501397 -1.8598375 2.0739719 -516.66182 0 167300 -516.66182 -516.66182 0.80995587 0.15435716 2.1088412 0.16666927 -516.66182 0 167400 -516.66182 -516.66182 0.0031709535 0.0020114582 0.002655304 0.0048460983 -516.66182 0 167500 -516.66182 -516.66182 2.2444627e-05 2.2260864e-05 2.4821578e-05 2.0251438e-05 -516.66182 0 167600 -516.66182 -516.66182 3.827007e-08 -3.9424001e-08 5.4367607e-08 9.9866602e-08 -516.66182 0 167645 -516.66182 -516.66182 1.30762e-08 2.3672522e-08 4.3252928e-09 1.1230785e-08 -516.66182 0 Loop time of 0.351678 on 1 procs for 626 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.655067156 -516.661822479 -516.661822479 Force two-norm initial, final = 1.02057 3.1442e-11 Force max component initial, final = 0.954441 1.88014e-11 Final line search alpha, max atom move = 1 1.88014e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26929 | 0.26929 | 0.26929 | 0.0 | 76.57 Neigh | 0.025608 | 0.025608 | 0.025608 | 0.0 | 7.28 Comm | 0.014402 | 0.014402 | 0.014402 | 0.0 | 4.10 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.17 Other | | 0.04169 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 167645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167645 -516.59016 -516.59016 153.80342 -599.04958 -31.253515 1091.7134 -516.59016 0 167700 -516.59585 -516.59585 -8.5647505 -41.221692 -45.352962 60.880402 -516.59585 0 167800 -516.59601 -516.59601 1.5728599 -1.7737855 2.7340456 3.7583196 -516.59601 0 167900 -516.59601 -516.59601 0.5106757 -1.4314935 0.66086137 2.3026593 -516.59601 0 168000 -516.59601 -516.59601 0.0094394075 0.064435282 0.013164738 -0.049281797 -516.59601 0 168100 -516.59601 -516.59601 -0.0049083702 -0.013240567 0.0099766019 -0.011461145 -516.59601 0 168200 -516.59601 -516.59601 -3.8278881e-06 7.4618248e-06 1.6036403e-06 -2.054913e-05 -516.59601 0 168300 -516.59601 -516.59601 2.5546029e-06 7.2543455e-06 7.7243004e-06 -7.3148371e-06 -516.59601 0 168309 -516.59601 -516.59601 -6.8969475e-07 3.1246402e-06 -2.4244556e-06 -2.7692688e-06 -516.59601 0 Loop time of 0.353486 on 1 procs for 664 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 = -516.590159771 -516.596009616 -516.596009616 Force two-norm initial, final = 1.03744 4.36634e-09 Force max component initial, final = 0.867045 2.48283e-09 Final line search alpha, max atom move = 1 2.48283e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2749 | 0.2749 | 0.2749 | 0.0 | 77.77 Neigh | 0.023252 | 0.023252 | 0.023252 | 0.0 | 6.58 Comm | 0.013777 | 0.013777 | 0.013777 | 0.0 | 3.90 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.18 Other | | 0.04081 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 168309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168309 -516.54413 -516.54413 20.585017 -899.20268 -47.033688 1007.9914 -516.54413 0 168400 -516.54906 -516.54906 -3.9728047 -7.9396465 1.8225594 -5.8013269 -516.54906 0 168500 -516.5491 -516.5491 -5.8313066 -9.8095247 -1.5556657 -6.1287295 -516.5491 0 168600 -516.5491 -516.5491 -0.24088478 -0.85210769 -0.30215081 0.43160417 -516.5491 0 168700 -516.5491 -516.5491 -0.14312944 -0.44574187 -0.014961351 0.031314905 -516.5491 0 168800 -516.5491 -516.5491 -0.040323219 0.063951262 -0.14196716 -0.042953757 -516.5491 0 168900 -516.5491 -516.5491 0.0060054295 0.0043111141 0.0063363994 0.0073687749 -516.5491 0 169000 -516.5491 -516.5491 -0.00017671857 -0.00070049677 0.00036677868 -0.00019643761 -516.5491 0 169100 -516.5491 -516.5491 -2.0219122e-07 -8.7886473e-07 -8.436982e-07 1.1159893e-06 -516.5491 0 169155 -516.5491 -516.5491 4.4720175e-08 -9.334889e-09 6.9428641e-08 7.4066774e-08 -516.5491 0 Loop time of 0.458528 on 1 procs for 846 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 = -516.544126067 -516.549096835 -516.549096835 Force two-norm initial, final = 1.10872 9.0105e-11 Force max component initial, final = 0.800787 5.88271e-11 Final line search alpha, max atom move = 1 5.88271e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36419 | 0.36419 | 0.36419 | 0.0 | 79.43 Neigh | 0.021204 | 0.021204 | 0.021204 | 0.0 | 4.62 Comm | 0.018014 | 0.018014 | 0.018014 | 0.0 | 3.93 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.17 Other | | 0.0542 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169155 -516.5156 -516.5156 -69.668068 -1062.9745 -96.336566 950.30686 -516.5156 0 169200 -516.5196 -516.5196 -7.5088996 -69.591249 67.709149 -20.644599 -516.5196 0 169300 -516.51989 -516.51989 9.0368682 25.145145 11.135443 -9.1699832 -516.51989 0 169400 -516.51989 -516.51989 1.3967854 0.37310259 0.69543729 3.1218163 -516.51989 0 169500 -516.51989 -516.51989 0.072257343 0.46960249 0.71667768 -0.96950815 -516.51989 0 169600 -516.51989 -516.51989 -0.079261593 -0.39427445 -0.28152624 0.4380159 -516.51989 0 169692 -516.51989 -516.51989 -0.12593993 -0.12745255 -0.063212883 -0.18715437 -516.51989 0 Loop time of 0.314834 on 1 procs for 537 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.51559633 -516.519893818 -516.519893818 Force two-norm initial, final = 1.16202 0.000213823 Force max component initial, final = 0.844659 0.000148673 Final line search alpha, max atom move = 1 0.000148673 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2523 | 0.2523 | 0.2523 | 0.0 | 80.14 Neigh | 0.019091 | 0.019091 | 0.019091 | 0.0 | 6.06 Comm | 0.010833 | 0.010833 | 0.010833 | 0.0 | 3.44 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.14 Other | | 0.03208 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169692 -516.51039 -516.51039 25.514147 -714.12698 -152.34835 943.01776 -516.51039 0 169700 -516.51286 -516.51286 -35.311898 -420.3516 344.53722 -30.12131 -516.51286 0 169800 -516.51413 -516.51413 1.4293792 -17.522638 5.6316024 16.179173 -516.51413 0 169900 -516.51415 -516.51415 -2.4391299 -4.1046421 -1.1633738 -2.0493739 -516.51415 0 170000 -516.51415 -516.51415 0.4675049 0.85912652 0.54784104 -0.0044528777 -516.51415 0 170100 -516.51415 -516.51415 -0.00062355302 -0.004843471 0.0086376491 -0.0056648372 -516.51415 0 170200 -516.51415 -516.51415 -0.0047424716 0.0065954155 -0.0037898846 -0.017032946 -516.51415 0 170277 -516.51415 -516.51415 0.0024832692 0.0045723829 0.00056139597 0.0023160287 -516.51415 0 Loop time of 0.334688 on 1 procs for 585 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.51038536 -516.514148274 -516.514148274 Force two-norm initial, final = 0.97843 4.18671e-06 Force max component initial, final = 0.749476 3.63543e-06 Final line search alpha, max atom move = 1 3.63543e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26614 | 0.26614 | 0.26614 | 0.0 | 79.52 Neigh | 0.017683 | 0.017683 | 0.017683 | 0.0 | 5.28 Comm | 0.012749 | 0.012749 | 0.012749 | 0.0 | 3.81 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.17 Other | | 0.03746 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170277 -516.52688 -516.52688 -128.97048 -671.60165 -244.73504 529.42525 -516.52688 0 170300 -516.52785 -516.52785 -75.868609 -44.111551 -96.24286 -87.251417 -516.52785 0 170400 -516.52796 -516.52796 -6.3188948 3.7230483 -17.103635 -5.5760983 -516.52796 0 170500 -516.52797 -516.52797 0.0030213508 0.40611042 0.35103547 -0.74808184 -516.52797 0 170600 -516.52797 -516.52797 -0.15461009 -0.035543779 0.41293199 -0.84121847 -516.52797 0 170700 -516.52797 -516.52797 0.097060113 0.098950938 0.14729497 0.044934434 -516.52797 0 170800 -516.52797 -516.52797 0.026360686 0.019761342 0.0064523261 0.052868391 -516.52797 0 170900 -516.52797 -516.52797 0.032109005 0.0043998739 0.04479527 0.04713187 -516.52797 0 171000 -516.52797 -516.52797 -0.021989609 -0.0097627265 -0.034467777 -0.021738325 -516.52797 0 171100 -516.52797 -516.52797 -0.00074481681 1.0695229e-05 -0.002437919 0.0001927733 -516.52797 0 171200 -516.52797 -516.52797 -1.8272728e-05 -6.3851269e-06 -6.2163048e-05 1.3729993e-05 -516.52797 0 171287 -516.52797 -516.52797 5.201338e-06 1.5691126e-05 -1.6055735e-06 1.5184615e-06 -516.52797 0 Loop time of 0.557572 on 1 procs for 1010 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 = -516.52688144 -516.527965552 -516.527965552 Force two-norm initial, final = 0.720427 1.32135e-08 Force max component initial, final = 0.533869 1.24757e-08 Final line search alpha, max atom move = 1 1.24757e-08 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45613 | 0.45613 | 0.45613 | 0.0 | 81.81 Neigh | 0.014432 | 0.014432 | 0.014432 | 0.0 | 2.59 Comm | 0.021121 | 0.021121 | 0.021121 | 0.0 | 3.79 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.04 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.17 Other | | 0.06473 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171287 -516.55142 -516.55142 -149.30872 -564.19344 -231.24269 347.50996 -516.55142 0 171300 -516.5518 -516.5518 -7.8022321 -2.2401836 1.1192564 -22.285769 -516.5518 0 171400 -516.55188 -516.55188 -2.0237229 6.164236 -12.474739 0.23933392 -516.55188 0 171500 -516.55188 -516.55188 0.19938393 0.25327505 0.41679265 -0.0719159 -516.55188 0 171600 -516.55188 -516.55188 -0.10483472 -0.16154621 -0.25308717 0.1001292 -516.55188 0 171700 -516.55188 -516.55188 0.036903342 0.05504519 0.031856275 0.023808561 -516.55188 0 171800 -516.55188 -516.55188 0.031653658 0.029058146 0.030970124 0.034932703 -516.55188 0 171900 -516.55188 -516.55188 0.01059052 0.013595385 0.011911961 0.0062642135 -516.55188 0 172000 -516.55188 -516.55188 -0.0012441269 0.0025409456 -0.004385084 -0.0018882422 -516.55188 0 172100 -516.55188 -516.55188 2.2150873e-06 -9.2820842e-06 -5.4997957e-06 2.1427142e-05 -516.55188 0 172200 -516.55188 -516.55188 2.9233044e-08 4.7990759e-08 4.989214e-09 3.4719158e-08 -516.55188 0 172223 -516.55188 -516.55188 -1.164725e-07 -1.340281e-07 -5.0803622e-08 -1.6458576e-07 -516.55188 0 Loop time of 0.514404 on 1 procs for 936 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 = -516.551421975 -516.551880142 -516.551880142 Force two-norm initial, final = 0.565462 1.93447e-10 Force max component initial, final = 0.448487 1.30806e-10 Final line search alpha, max atom move = 1 1.30806e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4215 | 0.4215 | 0.4215 | 0.0 | 81.94 Neigh | 0.01061 | 0.01061 | 0.01061 | 0.0 | 2.06 Comm | 0.019257 | 0.019257 | 0.019257 | 0.0 | 3.74 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.17 Other | | 0.06198 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 35 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 : 172223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172223 -516.58014 -516.58014 -155.00425 -468.95283 -197.96921 201.9093 -516.58014 0 172300 -516.58031 -516.58031 -7.5779332 -2.1883336 -10.41349 -10.131976 -516.58031 0 172400 -516.58031 -516.58031 0.052534086 0.070808225 0.067617445 0.019176587 -516.58031 0 172500 -516.58031 -516.58031 0.022403291 0.035462996 0.024519172 0.0072277048 -516.58031 0 172600 -516.58031 -516.58031 -0.00071972953 -0.0002841589 -0.00093527761 -0.00093975209 -516.58031 0 172700 -516.58031 -516.58031 -6.2950303e-08 -6.0939698e-08 -6.3886642e-08 -6.4024569e-08 -516.58031 0 172701 -516.58031 -516.58031 6.33495e-08 -3.1044457e-08 -2.4971729e-08 2.4606469e-07 -516.58031 0 Loop time of 0.271976 on 1 procs for 478 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.580143719 -516.580309247 -516.580309247 Force two-norm initial, final = 0.438812 2.16596e-10 Force max component initial, final = 0.372762 1.9556e-10 Final line search alpha, max atom move = 1 1.9556e-10 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22544 | 0.22544 | 0.22544 | 0.0 | 82.89 Neigh | 0.0070581 | 0.0070581 | 0.0070581 | 0.0 | 2.60 Comm | 0.0097184 | 0.0097184 | 0.0097184 | 0.0 | 3.57 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.16 Other | | 0.02924 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 25 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 : 172701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172701 -516.60739 -516.60739 -198.51882 -431.72409 -177.69863 13.866258 -516.60739 0 172800 -516.60742 -516.60742 -0.013662969 -0.045453916 -0.0020741459 0.0065391539 -516.60742 0 172900 -516.60742 -516.60742 -0.0040040557 -0.0034064897 -0.0048983261 -0.0037073513 -516.60742 0 173000 -516.60742 -516.60742 -0.00046922245 -0.00060426234 -0.00067668529 -0.00012671971 -516.60742 0 173100 -516.60742 -516.60742 1.9014965e-07 -9.7735466e-06 1.3833264e-05 -3.4892681e-06 -516.60742 0 173200 -516.60742 -516.60742 -1.9886501e-08 -3.3326763e-09 -2.3238166e-08 -3.3088662e-08 -516.60742 0 173210 -516.60742 -516.60742 6.6462381e-10 1.0615847e-09 2.5737411e-09 -1.6414544e-09 -516.60742 0 Loop time of 0.264625 on 1 procs for 509 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.607391522 -516.607417118 -516.607417118 Force two-norm initial, final = 0.371337 6.35341e-12 Force max component initial, final = 0.343147 2.0455e-12 Final line search alpha, max atom move = 1 2.0455e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22209 | 0.22209 | 0.22209 | 0.0 | 83.92 Neigh | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.18 Comm | 0.0097022 | 0.0097022 | 0.0097022 | 0.0 | 3.67 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.17 Other | | 0.03181 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 173210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173210 -516.62696 -516.62696 -225.07286 -396.76467 -149.02911 -129.42479 -516.62696 0 173300 -516.62702 -516.62702 0.5972101 0.33747311 0.6447704 0.80938679 -516.62702 0 173400 -516.62702 -516.62702 -0.096561972 -0.16593956 -0.039713432 -0.084032922 -516.62702 0 173500 -516.62702 -516.62702 0.00059136393 0.00079429493 0.00052415601 0.00045564086 -516.62702 0 173600 -516.62702 -516.62702 3.6997198e-07 2.0187259e-07 4.4240112e-07 4.6564223e-07 -516.62702 0 173698 -516.62702 -516.62702 6.2135629e-09 6.6555875e-09 1.0606413e-08 1.3786882e-09 -516.62702 0 Loop time of 0.228039 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.62696255 -516.62701787 -516.62701787 Force two-norm initial, final = 0.353321 1.35807e-11 Force max component initial, final = 0.315328 8.42844e-12 Final line search alpha, max atom move = 1 8.42844e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1897 | 0.1897 | 0.1897 | 0.0 | 83.19 Neigh | 0.0024199 | 0.0024199 | 0.0024199 | 0.0 | 1.06 Comm | 0.0085623 | 0.0085623 | 0.0085623 | 0.0 | 3.75 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.18 Other | | 0.0269 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173698 -516.63689 -516.63689 -121.53569 -217.52084 -79.971028 -67.115199 -516.63689 0 173700 -516.63689 -516.63689 -3.2527471 -3.081708 1.0215017 -7.698035 -516.63689 0 173800 -516.6369 -516.6369 -0.14425361 -0.12755188 -0.15311784 -0.15209111 -516.6369 0 173900 -516.6369 -516.6369 -0.012478563 0.0073895655 -0.055525073 0.010699817 -516.6369 0 174000 -516.6369 -516.6369 -0.0013995976 -0.00042556346 -0.0020206012 -0.0017526283 -516.6369 0 174100 -516.6369 -516.6369 -3.1101994e-06 -1.8415033e-06 -1.2623773e-05 5.1346783e-06 -516.6369 0 174140 -516.6369 -516.6369 4.8359805e-08 4.7028537e-08 5.3196074e-08 4.4854803e-08 -516.6369 0 Loop time of 0.234375 on 1 procs for 442 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 = -516.636887527 -516.636902842 -516.636902842 Force two-norm initial, final = 0.192277 1.0551e-10 Force max component initial, final = 0.172853 4.22697e-11 Final line search alpha, max atom move = 1 4.22697e-11 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19291 | 0.19291 | 0.19291 | 0.0 | 82.31 Neigh | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.21 Comm | 0.012001 | 0.012001 | 0.012001 | 0.0 | 5.12 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.18 Other | | 0.02849 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 174140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174140 -516.63805 -516.63805 -12.883622 -24.410381 -9.19894 -5.0415451 -516.63805 0 174200 -516.63805 -516.63805 0.11183109 -0.041255091 0.13072378 0.24602458 -516.63805 0 174300 -516.63805 -516.63805 0.0001863272 0.00012988235 0.00028857493 0.00014052431 -516.63805 0 174400 -516.63805 -516.63805 8.0180259e-07 1.9213692e-06 8.8997939e-07 -4.0594078e-07 -516.63805 0 174500 -516.63805 -516.63805 -6.0994874e-08 -5.9217173e-08 -8.2011411e-08 -4.1756038e-08 -516.63805 0 174597 -516.63805 -516.63805 7.3894841e-09 9.040033e-09 6.2490207e-09 6.8793985e-09 -516.63805 0 Loop time of 0.230429 on 1 procs for 457 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 = -516.638050273 -516.638050393 -516.638050393 Force two-norm initial, final = 0.0211347 1.16543e-11 Force max component initial, final = 0.0193965 7.18321e-12 Final line search alpha, max atom move = 1 7.18321e-12 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19144 | 0.19144 | 0.19144 | 0.0 | 83.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085127 | 0.0085127 | 0.0085127 | 0.0 | 3.69 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.04 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.18 Other | | 0.02998 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174597 -516.63069 -516.63069 89.291325 162.17792 59.795917 45.90014 -516.63069 0 174600 -516.63069 -516.63069 3.8985527 3.2758789 2.998337 5.4214422 -516.63069 0 174700 -516.63069 -516.63069 0.80703996 1.491324 0.20004273 0.72975315 -516.63069 0 174800 -516.63069 -516.63069 0.48631899 0.74418304 -0.1842815 0.89905543 -516.63069 0 174900 -516.63069 -516.63069 0.33432644 0.12506601 0.51202333 0.36588999 -516.63069 0 175000 -516.63069 -516.63069 -0.075174185 0.02849211 -0.23645014 -0.017564528 -516.63069 0 175100 -516.63069 -516.63069 -0.0024029221 0.014302394 -0.021860425 0.00034926518 -516.63069 0 175200 -516.63069 -516.63069 -0.00014624791 4.8260181e-05 0.00013003068 -0.00061703458 -516.63069 0 175300 -516.63069 -516.63069 -1.3549134e-05 -7.7829054e-05 -4.4073951e-05 8.1255604e-05 -516.63069 0 175400 -516.63069 -516.63069 1.2459577e-07 -1.2563619e-07 1.1663155e-07 3.8279195e-07 -516.63069 0 175500 -516.63069 -516.63069 -8.6023415e-09 -1.1670963e-08 -3.1629135e-09 -1.0973148e-08 -516.63069 0 175508 -516.63069 -516.63069 3.2299913e-10 -1.6808646e-08 7.9517193e-09 9.8259243e-09 -516.63069 0 Loop time of 0.616802 on 1 procs for 911 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.630685837 -516.630693386 -516.630693386 Force two-norm initial, final = 0.142439 2.06534e-11 Force max component initial, final = 0.128866 1.3356e-11 Final line search alpha, max atom move = 1 1.3356e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52321 | 0.52321 | 0.52321 | 0.0 | 84.83 Neigh | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.08 Comm | 0.032614 | 0.032614 | 0.032614 | 0.0 | 5.29 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.13 Other | | 0.05953 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 175508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175508 -516.61377 -516.61377 204.13425 357.23073 132.30097 122.87104 -516.61377 0 175600 -516.61382 -516.61382 -0.40021672 -0.40026719 0.0018882561 -0.80227123 -516.61382 0 175700 -516.61382 -516.61382 -0.008340238 0.021117841 -0.021744173 -0.024394382 -516.61382 0 175720 -516.61382 -516.61382 -0.062550236 -0.06476812 -0.089168163 -0.033714425 -516.61382 0 Loop time of 0.228975 on 1 procs for 212 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 = -516.613768146 -516.61381693 -516.61381693 Force two-norm initial, final = 0.319211 9.17596e-05 Force max component initial, final = 0.283867 7.08634e-05 Final line search alpha, max atom move = 1 7.08634e-05 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18579 | 0.18579 | 0.18579 | 0.0 | 81.14 Neigh | 0.0046735 | 0.0046735 | 0.0046735 | 0.0 | 2.04 Comm | 0.0041964 | 0.0041964 | 0.0041964 | 0.0 | 1.83 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.08 Other | | 0.0341 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175720 -516.58818 -516.58818 213.3234 428.4718 172.40078 39.097617 -516.58818 0 175800 -516.58821 -516.58821 -0.73580427 0.34688879 -0.61978663 -1.934515 -516.58821 0 175900 -516.58821 -516.58821 -0.028229087 -0.024250349 -0.03332299 -0.027113921 -516.58821 0 176000 -516.58821 -516.58821 -0.021254297 -0.015433279 -0.030556358 -0.017773254 -516.58821 0 176100 -516.58821 -516.58821 -0.00076562094 -0.015833264 0.042799655 -0.029263254 -516.58821 0 176200 -516.58821 -516.58821 2.2560514e-05 4.1296341e-05 4.7506272e-05 -2.1121071e-05 -516.58821 0 176300 -516.58821 -516.58821 3.2926104e-08 3.5976705e-08 3.1277387e-08 3.152422e-08 -516.58821 0 176352 -516.58821 -516.58821 -5.6126908e-09 -4.0965325e-09 -5.6174794e-09 -7.1240604e-09 -516.58821 0 Loop time of 0.636029 on 1 procs for 632 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 = -516.588183664 -516.588208477 -516.588208477 Force two-norm initial, final = 0.368397 8.59746e-12 Force max component initial, final = 0.340515 5.66243e-12 Final line search alpha, max atom move = 1 5.66243e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48314 | 0.48314 | 0.48314 | 0.0 | 75.96 Neigh | 0.012539 | 0.012539 | 0.012539 | 0.0 | 1.97 Comm | 0.040404 | 0.040404 | 0.040404 | 0.0 | 6.35 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.09 Other | | 0.09929 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 176352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176352 -516.55941 -516.55941 169.6576 457.21093 192.79467 -141.03279 -516.55941 0 176400 -516.55951 -516.55951 1.0089459 1.2216494 0.82499407 0.98019439 -516.55951 0 176500 -516.55951 -516.55951 0.44467781 0.11020956 0.57976942 0.64405445 -516.55951 0 176600 -516.55951 -516.55951 -0.0078741863 0.016904898 -0.031685459 -0.0088419971 -516.55951 0 176700 -516.55951 -516.55951 -0.017630806 0.015169751 -0.0060446868 -0.062017483 -516.55951 0 176794 -516.55951 -516.55951 -0.00023670458 -0.0057667804 -0.0017239066 0.0067805733 -516.55951 0 Loop time of 0.400186 on 1 procs for 442 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.559412907 -516.559514744 -516.559514744 Force two-norm initial, final = 0.411973 7.21804e-06 Force max component initial, final = 0.363395 5.39012e-06 Final line search alpha, max atom move = 1 5.39012e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34087 | 0.34087 | 0.34087 | 0.0 | 85.18 Neigh | 0.0048449 | 0.0048449 | 0.0048449 | 0.0 | 1.21 Comm | 0.0082686 | 0.0082686 | 0.0082686 | 0.0 | 2.07 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.10 Other | | 0.04572 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176794 -516.53348 -516.53348 163.21956 543.5082 225.64225 -279.49176 -516.53348 0 176800 -516.53371 -516.53371 62.411342 55.825313 220.86722 -89.458503 -516.53371 0 176900 -516.53381 -516.53381 -0.88637817 -1.2811806 -1.5606109 0.182657 -516.53381 0 177000 -516.53381 -516.53381 0.7806874 1.6156167 1.0489029 -0.32245734 -516.53381 0 177100 -516.53381 -516.53381 -0.044275989 0.0095161982 -0.16519255 0.022848382 -516.53381 0 177200 -516.53381 -516.53381 -0.001011582 0.012843981 -0.019978906 0.0041001792 -516.53381 0 177300 -516.53381 -516.53381 -0.00012486558 -5.0600289e-06 -0.00042164901 5.2112305e-05 -516.53381 0 177400 -516.53381 -516.53381 -1.0587417e-07 1.1397263e-06 1.9450224e-06 -3.4023712e-06 -516.53381 0 177439 -516.53381 -516.53381 2.1356182e-06 2.6392927e-06 3.0288796e-06 7.3868232e-07 -516.53381 0 Loop time of 0.333389 on 1 procs for 645 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 = -516.533475399 -516.533809545 -516.533809545 Force two-norm initial, final = 0.523257 3.4316e-09 Force max component initial, final = 0.432018 2.40762e-09 Final line search alpha, max atom move = 1 2.40762e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27099 | 0.27099 | 0.27099 | 0.0 | 81.28 Neigh | 0.0089674 | 0.0089674 | 0.0089674 | 0.0 | 2.69 Comm | 0.013484 | 0.013484 | 0.013484 | 0.0 | 4.04 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.16 Other | | 0.03928 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177439 -516.51583 -516.51583 176.46599 667.64874 260.39447 -398.64524 -516.51583 0 177500 -516.51652 -516.51652 -7.9065057 -7.7568508 -13.925624 -2.0370428 -516.51652 0 177600 -516.51654 -516.51654 -0.056875626 1.2520877 3.2626799 -4.6853945 -516.51654 0 177700 -516.51654 -516.51654 0.012030036 -0.75021013 0.45339583 0.33290441 -516.51654 0 177800 -516.51654 -516.51654 0.034899275 0.55080901 -0.64379227 0.19768109 -516.51654 0 177900 -516.51654 -516.51654 -0.0026724924 0.0085009494 0.082727789 -0.099246216 -516.51654 0 178000 -516.51654 -516.51654 0.00029596674 0.00018990124 -0.00077939669 0.0014773957 -516.51654 0 178100 -516.51654 -516.51654 0.00015927008 7.2656667e-05 -0.00012988276 0.00053503633 -516.51654 0 178200 -516.51654 -516.51654 -1.5382261e-06 -6.7947909e-06 2.8267761e-05 -2.6087648e-05 -516.51654 0 178294 -516.51654 -516.51654 -2.8645306e-08 -6.0550525e-08 4.1592978e-09 -2.9544692e-08 -516.51654 0 Loop time of 0.466931 on 1 procs for 855 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.515827194 -516.516544295 -516.516544295 Force two-norm initial, final = 0.660263 5.58357e-11 Force max component initial, final = 0.53072 4.81238e-11 Final line search alpha, max atom move = 1 4.81238e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38237 | 0.38237 | 0.38237 | 0.0 | 81.89 Neigh | 0.012895 | 0.012895 | 0.012895 | 0.0 | 2.76 Comm | 0.016669 | 0.016669 | 0.016669 | 0.0 | 3.57 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.16 Other | | 0.05412 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 178294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178294 -516.51332 -516.51332 87.84962 725.26498 218.35679 -680.07291 -516.51332 0 178300 -516.51474 -516.51474 71.903016 151.97321 -103.80727 167.5431 -516.51474 0 178400 -516.51563 -516.51563 41.314601 45.14227 45.752312 33.049222 -516.51563 0 178500 -516.51566 -516.51566 0.22287562 0.51138873 0.81908707 -0.66184893 -516.51566 0 178600 -516.51566 -516.51566 0.51015114 0.75679326 0.31846301 0.45519716 -516.51566 0 178700 -516.51566 -516.51566 -0.00047813411 -0.00057929596 -0.00047692136 -0.00037818502 -516.51566 0 178773 -516.51566 -516.51566 4.6639719e-06 7.7397099e-06 3.9832319e-06 2.268974e-06 -516.51566 0 Loop time of 0.292476 on 1 procs for 479 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.51331901 -516.515655845 -516.515655845 Force two-norm initial, final = 0.827885 1.47902e-08 Force max component initial, final = 0.576534 6.15042e-09 Final line search alpha, max atom move = 1 6.15042e-09 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22178 | 0.22178 | 0.22178 | 0.0 | 75.83 Neigh | 0.030158 | 0.030158 | 0.030158 | 0.0 | 10.31 Comm | 0.011635 | 0.011635 | 0.011635 | 0.0 | 3.98 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.04 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.15 Other | | 0.02835 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178773 -516.53507 -516.53507 41.258952 904.68918 129.05989 -909.97222 -516.53507 0 178800 -516.53871 -516.53871 -24.668115 97.958355 -172.4306 0.46789782 -516.53871 0 178900 -516.53928 -516.53928 -0.86015455 -11.956796 6.825634 2.5506985 -516.53928 0 179000 -516.53928 -516.53928 -0.42760691 1.7857571 -3.0564429 -0.012134908 -516.53928 0 179100 -516.53928 -516.53928 -0.37246298 -1.1885547 0.81485967 -0.74369393 -516.53928 0 179170 -516.53928 -516.53928 -0.008676903 -0.01023286 -0.0099547839 -0.0058430654 -516.53928 0 Loop time of 0.213498 on 1 procs for 397 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.535067657 -516.53928091 -516.53928091 Force two-norm initial, final = 1.05125 1.62647e-05 Force max component initial, final = 0.723265 8.12913e-06 Final line search alpha, max atom move = 1 8.12913e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16573 | 0.16573 | 0.16573 | 0.0 | 77.62 Neigh | 0.015903 | 0.015903 | 0.015903 | 0.0 | 7.45 Comm | 0.0083978 | 0.0083978 | 0.0083978 | 0.0 | 3.93 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.14 Other | | 0.02309 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 179170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179170 -516.5767 -516.5767 39.99465 978.74527 83.403024 -942.16435 -516.5767 0 179200 -516.58079 -516.58079 -43.919021 34.755335 -134.77128 -31.741112 -516.58079 0 179300 -516.58138 -516.58138 2.4833617 9.4670432 -4.2946417 2.2776837 -516.58138 0 179400 -516.58139 -516.58139 2.8278645 1.0174817 4.027803 3.4383089 -516.58139 0 179500 -516.58139 -516.58139 0.54201372 0.19493499 0.59923954 0.83186664 -516.58139 0 179600 -516.58139 -516.58139 0.19719199 0.019873743 0.0073636557 0.56433858 -516.58139 0 179700 -516.58139 -516.58139 -0.2235945 0.39297683 -0.20525133 -0.85850901 -516.58139 0 179800 -516.58139 -516.58139 0.009095861 0.0035448351 -0.0098723871 0.033615135 -516.58139 0 179900 -516.58139 -516.58139 9.553759e-06 6.2370419e-06 5.9605898e-06 1.6463645e-05 -516.58139 0 180000 -516.58139 -516.58139 3.2148329e-08 4.6798078e-08 -1.0570809e-07 1.5535499e-07 -516.58139 0 180047 -516.58139 -516.58139 -2.5778853e-09 5.4339895e-10 -1.6169017e-10 -8.1153648e-09 -516.58139 0 Loop time of 0.451208 on 1 procs for 877 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.576700146 -516.581392952 -516.581392952 Force two-norm initial, final = 1.10864 8.4312e-12 Force max component initial, final = 0.777767 6.45069e-12 Final line search alpha, max atom move = 1 6.45069e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36013 | 0.36013 | 0.36013 | 0.0 | 79.81 Neigh | 0.020062 | 0.020062 | 0.020062 | 0.0 | 4.45 Comm | 0.01731 | 0.01731 | 0.01731 | 0.0 | 3.84 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.18 Other | | 0.05275 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180047 -516.63706 -516.63706 -123.43458 686.25216 39.707585 -1096.2635 -516.63706 0 180100 -516.64316 -516.64316 -372.04267 -254.21982 -445.35988 -416.54831 -516.64316 0 180200 -516.64342 -516.64342 4.2774466 11.36615 -1.4233143 2.8895043 -516.64342 0 180300 -516.64342 -516.64342 -3.5752262 -1.6587909 -2.0557472 -7.0111406 -516.64342 0 180400 -516.64342 -516.64342 -0.0073882964 0.1837347 -0.13106038 -0.074839209 -516.64342 0 180500 -516.64342 -516.64342 0.0024081854 0.0043624771 0.010816874 -0.0079547948 -516.64342 0 180600 -516.64342 -516.64342 0.00080396861 0.00031125977 0.00117677 0.00092387612 -516.64342 0 180640 -516.64342 -516.64342 0.00061932495 0.00022929883 0.00059916806 0.001029508 -516.64342 0 Loop time of 0.309942 on 1 procs for 593 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 = -516.637062193 -516.643418376 -516.643418376 Force two-norm initial, final = 1.06672 9.76389e-07 Force max component initial, final = 0.870957 8.18084e-07 Final line search alpha, max atom move = 1 8.18084e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23283 | 0.23283 | 0.23283 | 0.0 | 75.12 Neigh | 0.028546 | 0.028546 | 0.028546 | 0.0 | 9.21 Comm | 0.012832 | 0.012832 | 0.012832 | 0.0 | 4.14 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.04 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.16 Other | | 0.03514 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 180640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180640 -516.71882 -516.71882 -350.79832 217.97868 29.134391 -1299.508 -516.71882 0 180700 -516.72691 -516.72691 -108.34786 -100.19754 -205.29347 -19.55257 -516.72691 0 180800 -516.72723 -516.72723 22.097803 20.373641 22.988396 22.931371 -516.72723 0 180900 -516.72724 -516.72724 -0.015506474 0.048062399 -0.15226637 0.05768455 -516.72724 0 181000 -516.72724 -516.72724 -0.34169027 -0.3223314 -0.086443263 -0.61629615 -516.72724 0 181100 -516.72724 -516.72724 0.11384395 0.13571556 0.34889939 -0.1430831 -516.72724 0 181200 -516.72724 -516.72724 0.045841971 0.026475843 -0.098695844 0.20974592 -516.72724 0 181300 -516.72724 -516.72724 0.0054137737 -0.0023086057 0.0086569597 0.0098929671 -516.72724 0 181400 -516.72724 -516.72724 -5.5521099e-05 -0.00038758263 -0.00030536542 0.00052638475 -516.72724 0 181500 -516.72724 -516.72724 -2.5404701e-07 -3.4136354e-07 -7.5000858e-08 -3.4577665e-07 -516.72724 0 181575 -516.72724 -516.72724 -1.0858815e-08 -5.1087019e-08 1.2955662e-08 5.5549121e-09 -516.72724 0 Loop time of 0.549915 on 1 procs for 935 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.718822548 -516.727237272 -516.727237272 Force two-norm initial, final = 1.10065 4.48829e-11 Force max component initial, final = 1.03206 4.05502e-11 Final line search alpha, max atom move = 1 4.05502e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41418 | 0.41418 | 0.41418 | 0.0 | 75.32 Neigh | 0.038516 | 0.038516 | 0.038516 | 0.0 | 7.00 Comm | 0.021188 | 0.021188 | 0.021188 | 0.0 | 3.85 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.15 Other | | 0.07503 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 181575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181575 -516.81833 -516.81833 -474.88657 -276.4477 128.60855 -1276.8205 -516.81833 0 181600 -516.82431 -516.82431 13.457019 -51.342444 3.192263 88.521236 -516.82431 0 181700 -516.8251 -516.8251 -62.290621 -48.34812 -48.56854 -89.955204 -516.8251 0 181800 -516.82514 -516.82514 -0.29340466 0.19059976 -1.7707376 0.69992382 -516.82514 0 181900 -516.82514 -516.82514 -0.46941886 -0.85778994 -0.23262729 -0.31783935 -516.82514 0 182000 -516.82514 -516.82514 0.0016066431 -0.0019708665 0.0015952344 0.0051955614 -516.82514 0 182100 -516.82514 -516.82514 0.0015701149 -0.014819946 0.010724774 0.0088055164 -516.82514 0 182200 -516.82514 -516.82514 -5.2604684e-05 -0.00037289267 0.0005063748 -0.00029129618 -516.82514 0 182300 -516.82514 -516.82514 0.00027186981 0.00023351155 0.00062096645 -3.8868563e-05 -516.82514 0 182400 -516.82514 -516.82514 2.9971862e-09 -3.7168286e-08 2.7243055e-08 1.8916789e-08 -516.82514 0 182454 -516.82514 -516.82514 1.8053318e-09 1.1816292e-09 4.6943564e-09 -4.5999011e-10 -516.82514 0 Loop time of 0.488087 on 1 procs for 879 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.818331336 -516.825141965 -516.825141965 Force two-norm initial, final = 1.09468 4.99727e-12 Force max component initial, final = 1.01357 3.7245e-12 Final line search alpha, max atom move = 1 3.7245e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37814 | 0.37814 | 0.37814 | 0.0 | 77.47 Neigh | 0.029683 | 0.029683 | 0.029683 | 0.0 | 6.08 Comm | 0.021254 | 0.021254 | 0.021254 | 0.0 | 4.35 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.16 Other | | 0.05805 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 107 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182454 -516.91782 -516.91782 -533.38788 -624.45432 168.23318 -1143.9425 -516.91782 0 182500 -516.92232 -516.92232 -7.3613202 29.179432 -4.327625 -46.935768 -516.92232 0 182600 -516.92254 -516.92254 -1.5924612 2.9972475 7.5350679 -15.309699 -516.92254 0 182700 -516.92254 -516.92254 1.7053189 1.2920037 0.60762662 3.2163262 -516.92254 0 182800 -516.92254 -516.92254 -0.35494978 1.2364585 -0.67579345 -1.6255143 -516.92254 0 182900 -516.92254 -516.92254 0.12088226 -0.010255362 0.032784898 0.34011725 -516.92254 0 183000 -516.92254 -516.92254 -0.079859626 0.075394037 -0.078617435 -0.23635548 -516.92254 0 183100 -516.92254 -516.92254 -0.0038772647 0.0056885237 0.001054816 -0.018375134 -516.92254 0 183200 -516.92254 -516.92254 -0.0066590053 -0.0010801608 -0.0039374459 -0.014959409 -516.92254 0 183300 -516.92254 -516.92254 5.1797379e-07 5.0338766e-06 2.9198582e-06 -6.3998134e-06 -516.92254 0 183400 -516.92254 -516.92254 -1.6087159e-08 -2.6538142e-08 -2.1598347e-08 -1.2498826e-10 -516.92254 0 Loop time of 0.840857 on 1 procs for 946 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.917821053 -516.922540362 -516.922540362 Force two-norm initial, final = 1.08431 2.85745e-11 Force max component initial, final = 0.907713 2.10542e-11 Final line search alpha, max atom move = 1 2.10542e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69445 | 0.69445 | 0.69445 | 0.0 | 82.59 Neigh | 0.020442 | 0.020442 | 0.020442 | 0.0 | 2.43 Comm | 0.040204 | 0.040204 | 0.040204 | 0.0 | 4.78 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.11 Other | | 0.08469 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 183400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183400 -516.99766 -516.99766 -482.11587 -768.88985 215.87135 -893.32912 -516.99766 0 183500 -517.00028 -517.00028 3.4796446 2.9558606 4.617423 2.8656502 -517.00028 0 183600 -517.00029 -517.00029 2.3247645 1.8777202 2.1066144 2.9899591 -517.00029 0 183700 -517.00029 -517.00029 -0.61702339 -0.95821453 0.7688035 -1.6616592 -517.00029 0 183762 -517.00029 -517.00029 -0.0077030082 0.056956157 -0.032980462 -0.04708472 -517.00029 0 Loop time of 0.44225 on 1 procs for 362 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 = -516.997657957 -517.000289277 -517.000289277 Force two-norm initial, final = 0.977129 7.41789e-05 Force max component initial, final = 0.708603 4.51766e-05 Final line search alpha, max atom move = 1 4.51766e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30398 | 0.30398 | 0.30398 | 0.0 | 68.73 Neigh | 0.04319 | 0.04319 | 0.04319 | 0.0 | 9.77 Comm | 0.025785 | 0.025785 | 0.025785 | 0.0 | 5.83 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.08 Other | | 0.06887 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183762 -517.04449 -517.04449 -276.56666 -657.06834 350.12022 -522.75185 -517.04449 0 183800 -517.04529 -517.04529 -8.0346353 -11.769248 -10.844159 -1.4904986 -517.04529 0 183900 -517.04533 -517.04533 2.0687773 -1.9795642 7.3019689 0.88392717 -517.04533 0 184000 -517.04533 -517.04533 -0.37654174 0.082845625 -0.60128153 -0.61118933 -517.04533 0 184100 -517.04533 -517.04533 -0.21453138 -0.30410446 0.1039175 -0.44340719 -517.04533 0 184200 -517.04533 -517.04533 0.018107928 -0.031391334 0.074183276 0.011531843 -517.04533 0 184300 -517.04533 -517.04533 0.0045926907 -0.0034405204 0.019919408 -0.0027008153 -517.04533 0 184400 -517.04533 -517.04533 0.0066530981 0.017454125 -0.010971523 0.013476692 -517.04533 0 184500 -517.04533 -517.04533 0.00074206444 -0.00057131312 0.0025225329 0.00027497357 -517.04533 0 184600 -517.04533 -517.04533 -1.3531484e-07 -1.1323714e-07 -1.443848e-07 -1.4832259e-07 -517.04533 0 184638 -517.04533 -517.04533 3.5089374e-10 -4.3208024e-08 1.6020698e-08 2.8240007e-08 -517.04533 0 Loop time of 0.928117 on 1 procs for 876 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.044490762 -517.045333269 -517.045333269 Force two-norm initial, final = 0.73189 5.22254e-11 Force max component initial, final = 0.521049 3.42665e-11 Final line search alpha, max atom move = 1 3.42665e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72478 | 0.72478 | 0.72478 | 0.0 | 78.09 Neigh | 0.029657 | 0.029657 | 0.029657 | 0.0 | 3.20 Comm | 0.02405 | 0.02405 | 0.02405 | 0.0 | 2.59 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.10 Other | | 0.1485 | | | 16.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 184638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184638 -517.04872 -517.04872 -142.2546 -687.00151 454.34899 -194.11129 -517.04872 0 184700 -517.04891 -517.04891 7.5670867 1.6289991 1.5819926 19.490268 -517.04891 0 184800 -517.04891 -517.04891 -0.13616563 0.16393147 0.17318473 -0.74561308 -517.04891 0 184900 -517.04891 -517.04891 -0.26963409 -0.34956193 -0.66698701 0.20764667 -517.04891 0 184939 -517.04891 -517.04891 0.14095041 0.10308616 0.029224165 0.2905409 -517.04891 0 Loop time of 0.192045 on 1 procs for 301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.048716987 -517.04891126 -517.04891126 Force two-norm initial, final = 0.671802 0.000255063 Force max component initial, final = 0.544703 0.000230354 Final line search alpha, max atom move = 1 0.000230354 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15137 | 0.15137 | 0.15137 | 0.0 | 78.82 Neigh | 0.0093076 | 0.0093076 | 0.0093076 | 0.0 | 4.85 Comm | 0.0074441 | 0.0074441 | 0.0074441 | 0.0 | 3.88 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.18 Other | | 0.02353 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 184939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184939 -516.98015 -516.98015 306.88326 168.47348 87.007935 665.16837 -516.98015 0 185000 -516.98142 -516.98142 2.4488948 59.31592 -6.1671307 -45.802105 -516.98142 0 185100 -516.98147 -516.98147 -0.31279046 0.30267 -0.80788506 -0.43315633 -516.98147 0 185200 -516.98147 -516.98147 0.33540092 0.86073872 0.073184221 0.072279809 -516.98147 0 185300 -516.98147 -516.98147 0.017662946 -0.10547197 0.037466873 0.12099394 -516.98147 0 185393 -516.98147 -516.98147 -0.035179232 -0.027231131 -0.049932589 -0.028373977 -516.98147 0 Loop time of 0.446246 on 1 procs for 454 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.980151156 -516.981467671 -516.981467671 Force two-norm initial, final = 0.572918 5.06489e-05 Force max component initial, final = 0.527352 3.95943e-05 Final line search alpha, max atom move = 1 3.95943e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37714 | 0.37714 | 0.37714 | 0.0 | 84.52 Neigh | 0.015609 | 0.015609 | 0.015609 | 0.0 | 3.50 Comm | 0.017261 | 0.017261 | 0.017261 | 0.0 | 3.87 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.09 Other | | 0.03573 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 Neighbor list builds = 53 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185393 -516.94283 -516.94283 -23.948401 -588.94285 374.68109 142.41655 -516.94283 0 185400 -516.94301 -516.94301 5.0828205 -60.371925 11.913761 63.706625 -516.94301 0 185500 -516.94304 -516.94304 -0.042340313 -1.1681914 -0.2626891 1.3038595 -516.94304 0 185600 -516.94304 -516.94304 0.0060041795 0.16096318 0.47599498 -0.61894561 -516.94304 0 185700 -516.94304 -516.94304 0.41578475 0.13568374 0.37989815 0.73177236 -516.94304 0 185800 -516.94304 -516.94304 0.017503629 -0.04862432 0.0017934693 0.099341738 -516.94304 0 185900 -516.94304 -516.94304 0.0026486336 0.0090865042 -0.0028355701 0.0016949667 -516.94304 0 186000 -516.94304 -516.94304 1.9823853e-05 0.00012364853 1.040499e-05 -7.4581965e-05 -516.94304 0 186093 -516.94304 -516.94304 -1.512728e-06 -3.4111997e-06 -1.4427268e-07 -9.8271154e-07 -516.94304 0 Loop time of 0.58674 on 1 procs for 700 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 = -516.942825621 -516.943042771 -516.943042771 Force two-norm initial, final = 0.567656 2.98221e-09 Force max component initial, final = 0.467002 2.70562e-09 Final line search alpha, max atom move = 1 2.70562e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47026 | 0.47026 | 0.47026 | 0.0 | 80.15 Neigh | 0.0045972 | 0.0045972 | 0.0045972 | 0.0 | 0.78 Comm | 0.022438 | 0.022438 | 0.022438 | 0.0 | 3.82 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.12 Other | | 0.08861 | | | 15.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 186093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186093 -516.87964 -516.87964 130.27518 -451.62457 378.48207 463.96804 -516.87964 0 186100 -516.88032 -516.88032 34.103972 38.975898 29.371587 33.964431 -516.88032 0 186200 -516.88058 -516.88058 -8.4866055 -20.799603 6.9820227 -11.642236 -516.88058 0 186300 -516.88059 -516.88059 -0.64267917 -2.8279207 2.0702938 -1.1704106 -516.88059 0 186400 -516.88059 -516.88059 0.019009603 0.014340254 0.02483186 0.017856695 -516.88059 0 186439 -516.88059 -516.88059 -0.0026356332 0.021471317 -0.01746831 -0.011909906 -516.88059 0 Loop time of 0.293902 on 1 procs for 346 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.879640242 -516.880588695 -516.880588695 Force two-norm initial, final = 0.609463 2.39405e-05 Force max component initial, final = 0.367904 1.70314e-05 Final line search alpha, max atom move = 1 1.70314e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24727 | 0.24727 | 0.24727 | 0.0 | 84.13 Neigh | 0.015332 | 0.015332 | 0.015332 | 0.0 | 5.22 Comm | 0.0080137 | 0.0080137 | 0.0080137 | 0.0 | 2.73 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.11 Other | | 0.02287 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 186439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186439 -516.80404 -516.80404 273.37416 -315.32739 373.84301 761.60685 -516.80404 0 186500 -516.8062 -516.8062 4.549353 4.7576201 4.6802906 4.2101483 -516.8062 0 186600 -516.80625 -516.80625 0.011820792 -2.4435539 1.6334594 0.8455569 -516.80625 0 186700 -516.80625 -516.80625 -1.1559427 -1.6678054 -2.5652728 0.76525023 -516.80625 0 186800 -516.80625 -516.80625 -0.13902769 -0.1469064 -0.037589851 -0.2325868 -516.80625 0 186900 -516.80625 -516.80625 -0.0024733437 -0.0061988396 -0.010971082 0.0097498907 -516.80625 0 187000 -516.80625 -516.80625 -0.01407601 -0.00015223285 -0.011280445 -0.030795352 -516.80625 0 187100 -516.80625 -516.80625 -2.8563557e-07 4.3277854e-05 -0.00010789691 6.376215e-05 -516.80625 0 187116 -516.80625 -516.80625 -6.8079957e-05 -8.2194807e-05 -6.2263066e-05 -5.9782e-05 -516.80625 0 Loop time of 0.662028 on 1 procs for 677 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 = -516.804038508 -516.806246119 -516.806246119 Force two-norm initial, final = 0.745053 9.74511e-08 Force max component initial, final = 0.603987 6.52101e-08 Final line search alpha, max atom move = 1 6.52101e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48032 | 0.48032 | 0.48032 | 0.0 | 72.55 Neigh | 0.034124 | 0.034124 | 0.034124 | 0.0 | 5.15 Comm | 0.029969 | 0.029969 | 0.029969 | 0.0 | 4.53 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.09 Other | | 0.1169 | | | 17.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 187116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187116 -516.72984 -516.72984 391.72605 -103.57114 297.42494 981.32435 -516.72984 0 187200 -516.73349 -516.73349 -3.1589551 3.5974231 -18.881858 5.8075701 -516.73349 0 187300 -516.73352 -516.73352 5.2853915 5.6441685 3.7444572 6.4675489 -516.73352 0 187400 -516.73352 -516.73352 0.56261739 1.0397827 0.016052615 0.63201688 -516.73352 0 187500 -516.73352 -516.73352 -0.037811451 0.014789463 -0.15979575 0.031571937 -516.73352 0 187534 -516.73352 -516.73352 0.0052038834 0.0050512037 0.0065573517 0.0040030949 -516.73352 0 Loop time of 0.399961 on 1 procs for 418 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.729837721 -516.733524238 -516.733524238 Force two-norm initial, final = 0.855097 1.28662e-05 Force max component initial, final = 0.778413 5.20291e-06 Final line search alpha, max atom move = 1 5.20291e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29839 | 0.29839 | 0.29839 | 0.0 | 74.61 Neigh | 0.023961 | 0.023961 | 0.023961 | 0.0 | 5.99 Comm | 0.030228 | 0.030228 | 0.030228 | 0.0 | 7.56 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.09 Other | | 0.04694 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 187534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187534 -516.67121 -516.67121 549.48443 233.06939 226.43853 1188.9454 -516.67121 0 187600 -516.67687 -516.67687 -60.256369 -11.941711 107.92187 -276.74926 -516.67687 0 187700 -516.67709 -516.67709 11.811589 10.325613 33.753249 -8.6440935 -516.67709 0 187800 -516.6771 -516.6771 2.0528839 3.3991498 3.5105161 -0.75101413 -516.6771 0 187900 -516.6771 -516.6771 -0.0083090664 -0.011970261 -0.0010047811 -0.011952157 -516.6771 0 188000 -516.6771 -516.6771 0.00056220101 0.00067896566 0.0004465955 0.00056104185 -516.6771 0 188100 -516.6771 -516.6771 -5.4025073e-07 -9.1698006e-07 -1.288327e-06 5.8455488e-07 -516.6771 0 188103 -516.6771 -516.6771 -1.7805483e-06 -1.2874243e-06 -3.4248937e-06 -6.2932686e-07 -516.6771 0 Loop time of 0.493031 on 1 procs for 569 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.671207885 -516.677097863 -516.677097863 Force two-norm initial, final = 1.02366 3.95269e-09 Force max component initial, final = 0.94343 2.71912e-09 Final line search alpha, max atom move = 1 2.71912e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36755 | 0.36755 | 0.36755 | 0.0 | 74.55 Neigh | 0.074387 | 0.074387 | 0.074387 | 0.0 | 15.09 Comm | 0.013649 | 0.013649 | 0.013649 | 0.0 | 2.77 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.10 Other | | 0.03682 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 188103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188103 -516.64318 -516.64318 703.66116 620.1223 185.40436 1305.4568 -516.64318 0 188200 -516.65042 -516.65042 -12.283446 -22.661814 -35.216053 21.027528 -516.65042 0 188300 -516.65046 -516.65046 -3.897147 -8.8540876 -2.8244613 -0.012891959 -516.65046 0 188400 -516.65046 -516.65046 -0.018293945 -0.2344622 -0.10030314 0.27988351 -516.65046 0 188500 -516.65046 -516.65046 -0.023224459 -0.02711288 -0.035395898 -0.0071646005 -516.65046 0 188505 -516.65046 -516.65046 0.0092905593 0.1169149 -0.042374529 -0.046668696 -516.65046 0 Loop time of 0.219128 on 1 procs for 402 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.643178314 -516.650460373 -516.650460373 Force two-norm initial, final = 1.20385 0.000108147 Force max component initial, final = 1.03641 9.28555e-05 Final line search alpha, max atom move = 1 9.28555e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1663 | 0.1663 | 0.1663 | 0.0 | 75.89 Neigh | 0.018435 | 0.018435 | 0.018435 | 0.0 | 8.41 Comm | 0.0088997 | 0.0088997 | 0.0088997 | 0.0 | 4.06 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.19 Other | | 0.02501 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 188505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188505 -516.64116 -516.64116 535.61564 568.55536 137.0307 901.26086 -516.64116 0 188600 -516.64451 -516.64451 -19.197234 -7.2741863 -31.411878 -18.905639 -516.64451 0 188700 -516.64455 -516.64455 -0.62770778 -6.5641322 2.5030967 2.1779122 -516.64455 0 188800 -516.64455 -516.64455 -0.44076197 -0.27718817 -0.73139719 -0.31370055 -516.64455 0 188900 -516.64455 -516.64455 0.23175223 -0.71550632 -0.54816567 1.9589287 -516.64455 0 189000 -516.64455 -516.64455 0.0001844334 0.0098593175 -0.0091536213 -0.00015239596 -516.64455 0 189100 -516.64455 -516.64455 -0.00035156164 -0.003703907 -0.0016674295 0.0043166516 -516.64455 0 189200 -516.64455 -516.64455 -2.1788833e-05 -5.1132494e-05 3.480974e-06 -1.771498e-05 -516.64455 0 189300 -516.64455 -516.64455 -2.0428268e-08 -3.4188619e-08 -7.28163e-09 -1.9814555e-08 -516.64455 0 189354 -516.64455 -516.64455 -4.2166047e-09 -4.2849888e-09 -5.6204125e-09 -2.7444129e-09 -516.64455 0 Loop time of 0.582755 on 1 procs for 849 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 = -516.641156331 -516.64454629 -516.64454629 Force two-norm initial, final = 0.884103 1.17733e-11 Force max component initial, final = 0.71596 4.46703e-12 Final line search alpha, max atom move = 1 4.46703e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48117 | 0.48117 | 0.48117 | 0.0 | 82.57 Neigh | 0.019215 | 0.019215 | 0.019215 | 0.0 | 3.30 Comm | 0.017706 | 0.017706 | 0.017706 | 0.0 | 3.04 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.13 Other | | 0.06375 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 189354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189354 -516.64362 -516.64362 239.03307 273.64515 56.423708 387.03034 -516.64362 0 189400 -516.6442 -516.6442 53.606864 6.8385909 63.902669 90.079333 -516.6442 0 189500 -516.64424 -516.64424 1.6463684 3.1055765 1.2840496 0.54947918 -516.64424 0 189600 -516.64424 -516.64424 -0.0050947661 -0.012912101 -0.023443116 0.021070919 -516.64424 0 189700 -516.64424 -516.64424 0.00013101465 -0.00094631851 0.00034675964 0.00099260283 -516.64424 0 189800 -516.64424 -516.64424 -8.5120974e-09 -3.543194e-07 2.1753393e-07 1.1124918e-07 -516.64424 0 189895 -516.64424 -516.64424 1.0291858e-08 1.2469074e-08 1.719479e-08 1.2117105e-09 -516.64424 0 Loop time of 0.302903 on 1 procs for 541 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.643615211 -516.644241032 -516.644241032 Force two-norm initial, final = 0.391851 2.05601e-11 Force max component initial, final = 0.307588 1.36683e-11 Final line search alpha, max atom move = 1 1.36683e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24355 | 0.24355 | 0.24355 | 0.0 | 80.41 Neigh | 0.015556 | 0.015556 | 0.015556 | 0.0 | 5.14 Comm | 0.010951 | 0.010951 | 0.010951 | 0.0 | 3.62 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.03 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.16 Other | | 0.03227 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 189895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189895 -516.64409 -516.64409 -131.86052 -158.97323 -31.901085 -204.70725 -516.64409 0 189900 -516.64419 -516.64419 5.0486283 112.07956 145.37925 -242.31293 -516.64419 0 190000 -516.64427 -516.64427 4.1771545 2.5186991 1.916048 8.0967164 -516.64427 0 190100 -516.64428 -516.64428 0.046723101 0.010909594 0.10655977 0.022699938 -516.64428 0 190200 -516.64428 -516.64428 -0.0058326933 0.0037051943 -0.0011118382 -0.020091436 -516.64428 0 190216 -516.64428 -516.64428 0.026824167 0.097674038 0.038525296 -0.055726833 -516.64428 0 Loop time of 0.167684 on 1 procs for 321 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 = -516.644087646 -516.64427513 -516.64427513 Force two-norm initial, final = 0.214696 9.86457e-05 Force max component initial, final = 0.162719 7.7636e-05 Final line search alpha, max atom move = 1 7.7636e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1316 | 0.1316 | 0.1316 | 0.0 | 78.48 Neigh | 0.0095096 | 0.0095096 | 0.0095096 | 0.0 | 5.67 Comm | 0.0065813 | 0.0065813 | 0.0065813 | 0.0 | 3.92 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.15 Other | | 0.01969 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 190216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190216 -516.64501 -516.64501 -413.20115 -473.47958 -106.728 -659.39587 -516.64501 0 190300 -516.64705 -516.64705 -17.009557 -21.84304 -28.37798 -0.80765155 -516.64705 0 190400 -516.64707 -516.64707 -0.73399403 -1.8091266 -0.073614155 -0.31924137 -516.64707 0 190500 -516.64707 -516.64707 0.14203315 0.012397884 1.2716207 -0.85791913 -516.64707 0 190600 -516.64707 -516.64707 -0.00036728317 0.42391357 -1.0428248 0.61780935 -516.64707 0 190700 -516.64707 -516.64707 0.017328132 0.016440583 0.017375486 0.018168326 -516.64707 0 190760 -516.64707 -516.64707 0.028699041 0.017247823 0.04665364 0.022195659 -516.64707 0 Loop time of 0.303455 on 1 procs for 544 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 = -516.645014227 -516.647069776 -516.647069776 Force two-norm initial, final = 0.674556 4.45148e-05 Force max component initial, final = 0.524092 3.70664e-05 Final line search alpha, max atom move = 1 3.70664e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23001 | 0.23001 | 0.23001 | 0.0 | 75.80 Neigh | 0.021343 | 0.021343 | 0.021343 | 0.0 | 7.03 Comm | 0.015548 | 0.015548 | 0.015548 | 0.0 | 5.12 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.04 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.18 Other | | 0.0359 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 190760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190760 -516.65979 -516.65979 -519.80226 -512.16841 -132.43688 -914.80148 -516.65979 0 190800 -516.66369 -516.66369 7.2067922 3.8103593 60.075726 -42.265709 -516.66369 0 190900 -516.66404 -516.66404 13.268055 37.314302 7.9230557 -5.4331918 -516.66404 0 191000 -516.66404 -516.66404 0.020594757 0.048938396 0.039971837 -0.027125962 -516.66404 0 191100 -516.66404 -516.66404 -0.040689802 -0.033668857 -0.061701921 -0.02669863 -516.66404 0 191200 -516.66404 -516.66404 -7.1463076e-05 -0.0011221798 0.00072635003 0.00018144054 -516.66404 0 191293 -516.66404 -516.66404 2.3524697e-07 -2.7643858e-06 5.5235814e-06 -2.0534546e-06 -516.66404 0 Loop time of 0.288491 on 1 procs for 533 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.659787743 -516.664041945 -516.664041945 Force two-norm initial, final = 0.876725 5.48715e-09 Force max component initial, final = 0.726845 4.38642e-09 Final line search alpha, max atom move = 1 4.38642e-09 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22204 | 0.22204 | 0.22204 | 0.0 | 76.97 Neigh | 0.024462 | 0.024462 | 0.024462 | 0.0 | 8.48 Comm | 0.011295 | 0.011295 | 0.011295 | 0.0 | 3.92 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.03 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.14 Other | | 0.03021 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 191293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191293 -516.70232 -516.70232 -566.16022 -422.32336 -176.48886 -1099.6685 -516.70232 0 191300 -516.70629 -516.70629 -89.578815 -56.04594 -125.44658 -87.243929 -516.70629 0 191400 -516.70809 -516.70809 -0.22857819 3.1481372 -7.4503941 3.6165223 -516.70809 0 191500 -516.70814 -516.70814 -0.14931767 0.81968057 -1.6139946 0.346361 -516.70814 0 191600 -516.70814 -516.70814 0.77548222 0.68431441 1.9626809 -0.32054863 -516.70814 0 191700 -516.70814 -516.70814 -0.0014247928 -0.0037627401 0.0021760079 -0.0026876463 -516.70814 0 191800 -516.70814 -516.70814 -5.667556e-06 -5.4715457e-06 -5.7307909e-06 -5.8003314e-06 -516.70814 0 191900 -516.70814 -516.70814 9.4880592e-10 4.3346886e-09 3.6053149e-10 -1.8488023e-09 -516.70814 0 191964 -516.70814 -516.70814 -1.1793321e-08 2.3867921e-09 -1.6750363e-08 -2.1016393e-08 -516.70814 0 Loop time of 0.426041 on 1 procs for 671 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.702318364 -516.708142248 -516.708142248 Force two-norm initial, final = 0.995001 2.15291e-11 Force max component initial, final = 0.873326 1.66883e-11 Final line search alpha, max atom move = 1 1.66883e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33354 | 0.33354 | 0.33354 | 0.0 | 78.29 Neigh | 0.022852 | 0.022852 | 0.022852 | 0.0 | 5.36 Comm | 0.014112 | 0.014112 | 0.014112 | 0.0 | 3.31 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.14 Other | | 0.05483 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9451 Ave neighs/atom = 81.4741 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 : 191964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191964 -516.76865 -516.76865 -420.09554 -62.966899 -255.41852 -941.90119 -516.76865 0 192000 -516.77225 -516.77225 -44.38584 -67.49328 -59.375309 -6.2889303 -516.77225 0 192100 -516.77254 -516.77254 -2.5973539 -1.2198374 -1.6963962 -4.8758281 -516.77254 0 192200 -516.77254 -516.77254 1.3631852 1.1407408 -0.048089913 2.9969047 -516.77254 0 192300 -516.77254 -516.77254 0.34906778 0.92193942 0.56186054 -0.43659662 -516.77254 0 192400 -516.77254 -516.77254 -0.083461023 -0.025678095 -0.046516242 -0.17818873 -516.77254 0 192500 -516.77254 -516.77254 0.0045122165 0.0051146383 0.021290564 -0.012868553 -516.77254 0 192600 -516.77254 -516.77254 0.00049248063 0.0017824691 0.00076061359 -0.0010656408 -516.77254 0 192700 -516.77254 -516.77254 -8.2497057e-05 -0.00024845752 0.00029634376 -0.00029537741 -516.77254 0 192737 -516.77254 -516.77254 -3.3904763e-06 -4.0289986e-06 -4.5440423e-06 -1.5983879e-06 -516.77254 0 Loop time of 0.625534 on 1 procs for 773 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.768653229 -516.772544697 -516.772544697 Force two-norm initial, final = 0.819018 1.37605e-08 Force max component initial, final = 0.747665 3.60589e-09 Final line search alpha, max atom move = 1 3.60589e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47397 | 0.47397 | 0.47397 | 0.0 | 75.77 Neigh | 0.016425 | 0.016425 | 0.016425 | 0.0 | 2.63 Comm | 0.036263 | 0.036263 | 0.036263 | 0.0 | 5.80 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.11 Other | | 0.09802 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9467 ave 9467 max 9467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9467 Ave neighs/atom = 81.6121 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 : 192737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192737 -516.84058 -516.84058 -317.04021 185.0353 -353.86482 -782.29109 -516.84058 0 192800 -516.84303 -516.84303 32.222697 16.161955 73.74869 6.7574463 -516.84303 0 192900 -516.84313 -516.84313 1.7289081 0.52567572 7.4157473 -2.7546989 -516.84313 0 193000 -516.84313 -516.84313 -0.39415724 -0.87762092 0.65307768 -0.95792849 -516.84313 0 193100 -516.84313 -516.84313 -0.21708184 -0.10500097 -0.20382528 -0.34241927 -516.84313 0 193128 -516.84313 -516.84313 -0.01243062 -0.091017752 -0.15862766 0.21235356 -516.84313 0 Loop time of 0.481775 on 1 procs for 391 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 = -516.840575546 -516.843128152 -516.843128152 Force two-norm initial, final = 0.729285 0.000222651 Force max component initial, final = 0.62075 0.000168503 Final line search alpha, max atom move = 1 0.000168503 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39417 | 0.39417 | 0.39417 | 0.0 | 81.82 Neigh | 0.021337 | 0.021337 | 0.021337 | 0.0 | 4.43 Comm | 0.027471 | 0.027471 | 0.027471 | 0.0 | 5.70 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.09 Other | | 0.03828 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9478 ave 9478 max 9478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9478 Ave neighs/atom = 81.7069 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 : 193128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193128 -516.90544 -516.90544 -200.44019 359.01172 -388.33989 -571.99239 -516.90544 0 193200 -516.90677 -516.90677 -22.631137 -50.251226 10.869439 -28.511625 -516.90677 0 193300 -516.90678 -516.90678 -1.2825196 -1.0002207 -2.5299018 -0.31743642 -516.90678 0 193400 -516.90678 -516.90678 -0.99958934 -2.4091972 -0.075971053 -0.51359971 -516.90678 0 193500 -516.90678 -516.90678 -0.19385161 0.11477526 -0.4160372 -0.2802929 -516.90678 0 193543 -516.90678 -516.90678 0.023225694 0.023960701 0.019100293 0.026616088 -516.90678 0 Loop time of 0.262892 on 1 procs for 415 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.905438553 -516.906783014 -516.906783014 Force two-norm initial, final = 0.637484 4.38183e-05 Force max component initial, final = 0.45376 2.11152e-05 Final line search alpha, max atom move = 1 2.11152e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19385 | 0.19385 | 0.19385 | 0.0 | 73.74 Neigh | 0.016313 | 0.016313 | 0.016313 | 0.0 | 6.21 Comm | 0.0099058 | 0.0099058 | 0.0099058 | 0.0 | 3.77 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.17 Other | | 0.0423 | | | 16.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9468 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9468 Ave neighs/atom = 81.6207 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193543 -516.95092 -516.95092 -76.795581 475.33726 -387.1112 -318.61281 -516.95092 0 193600 -516.95137 -516.95137 -14.105004 -4.4716249 -29.11257 -8.7308178 -516.95137 0 193700 -516.95138 -516.95138 3.676171 3.6727086 3.6645097 3.6912945 -516.95138 0 193765 -516.95138 -516.95138 -0.0047304 0.090270795 0.011289409 -0.1157514 -516.95138 0 Loop time of 0.120483 on 1 procs for 222 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 = -516.950919492 -516.951383936 -516.951383936 Force two-norm initial, final = 0.554888 0.000202412 Force max component initial, final = 0.377023 9.18152e-05 Final line search alpha, max atom move = 1 9.18152e-05 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089395 | 0.089395 | 0.089395 | 0.0 | 74.20 Neigh | 0.01153 | 0.01153 | 0.01153 | 0.0 | 9.57 Comm | 0.0047653 | 0.0047653 | 0.0047653 | 0.0 | 3.96 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.16 Other | | 0.01457 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9432 ave 9432 max 9432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9432 Ave neighs/atom = 81.3103 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 : 193765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193765 -516.96484 -516.96484 122.74752 715.99323 -371.49299 23.742321 -516.96484 0 193800 -516.96496 -516.96496 2.8962338 4.8610836 0.071872487 3.7557452 -516.96496 0 193900 -516.96496 -516.96496 0.051103248 0.089706831 0.051272572 0.012330342 -516.96496 0 194000 -516.96496 -516.96496 0.035713011 0.017706238 0.079361845 0.010070951 -516.96496 0 194100 -516.96496 -516.96496 0.0030849606 0.001690262 0.0065516059 0.0010130137 -516.96496 0 194200 -516.96496 -516.96496 2.8060691e-06 -5.4474507e-07 8.0713652e-06 8.9158714e-07 -516.96496 0 194239 -516.96496 -516.96496 -1.1629395e-07 2.4658662e-06 -2.0298137e-06 -7.8493439e-07 -516.96496 0 Loop time of 0.254221 on 1 procs for 474 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 = -516.96484316 -516.964960366 -516.964960366 Force two-norm initial, final = 0.640054 2.62787e-09 Force max component initial, final = 0.567866 1.95527e-09 Final line search alpha, max atom move = 1 1.95527e-09 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21356 | 0.21356 | 0.21356 | 0.0 | 84.01 Neigh | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.29 Comm | 0.0089171 | 0.0089171 | 0.0089171 | 0.0 | 3.51 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.17 Other | | 0.0305 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 194239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194239 -516.94041 -516.94041 170.4157 574.19502 -345.88801 282.9401 -516.94041 0 194300 -516.94078 -516.94078 -11.160643 -13.188598 -9.6818122 -10.61152 -516.94078 0 194400 -516.94079 -516.94079 2.4227009 4.2299685 1.4196501 1.6184842 -516.94079 0 194500 -516.94079 -516.94079 -0.015206649 0.034337566 -0.011449477 -0.068508035 -516.94079 0 194600 -516.94079 -516.94079 -0.044253187 -0.013084117 -0.079003778 -0.040671665 -516.94079 0 194700 -516.94079 -516.94079 -8.5361961e-05 -2.7290878e-05 1.8344381e-05 -0.00024713939 -516.94079 0 194764 -516.94079 -516.94079 -3.3429519e-05 -0.00011185552 4.754164e-06 6.8127979e-06 -516.94079 0 Loop time of 0.48858 on 1 procs for 525 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.940412134 -516.940786777 -516.940786777 Force two-norm initial, final = 0.58211 1.37401e-07 Force max component initial, final = 0.455433 8.87101e-08 Final line search alpha, max atom move = 1 8.87101e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41694 | 0.41694 | 0.41694 | 0.0 | 85.34 Neigh | 0.010201 | 0.010201 | 0.010201 | 0.0 | 2.09 Comm | 0.010913 | 0.010913 | 0.010913 | 0.0 | 2.23 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.10 Other | | 0.04993 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194764 -516.88435 -516.88435 375.36333 656.49385 -188.24819 657.84431 -516.88435 0 194800 -516.88597 -516.88597 118.65826 176.1316 137.21374 42.629438 -516.88597 0 194900 -516.88608 -516.88608 -2.3059637 -9.2154471 -0.20405545 2.5016115 -516.88608 0 195000 -516.88609 -516.88609 1.9511145 1.4752465 2.245554 2.1325429 -516.88609 0 195100 -516.88609 -516.88609 -0.031702885 0.51711761 -0.80917431 0.19694804 -516.88609 0 195200 -516.88609 -516.88609 0.0034673281 0.0060622659 -0.041182786 0.045522504 -516.88609 0 195300 -516.88609 -516.88609 0.0017784176 0.0087985458 -0.0043839174 0.00092062456 -516.88609 0 195359 -516.88609 -516.88609 -0.0009103373 -0.00083358741 -0.0018677046 -2.9719901e-05 -516.88609 0 Loop time of 0.460722 on 1 procs for 595 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 = -516.884354951 -516.88608947 -516.88608947 Force two-norm initial, final = 0.773107 2.07295e-06 Force max component initial, final = 0.521839 1.48218e-06 Final line search alpha, max atom move = 1 1.48218e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36768 | 0.36768 | 0.36768 | 0.0 | 79.81 Neigh | 0.022594 | 0.022594 | 0.022594 | 0.0 | 4.90 Comm | 0.015309 | 0.015309 | 0.015309 | 0.0 | 3.32 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.12 Other | | 0.05449 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195359 -516.80829 -516.80829 538.16468 692.85494 -75.627004 997.2661 -516.80829 0 195400 -516.81211 -516.81211 -23.067296 63.737165 -74.434051 -58.505002 -516.81211 0 195500 -516.81242 -516.81242 -0.98034286 1.291791 -3.3057638 -0.92705574 -516.81242 0 195600 -516.81242 -516.81242 -0.22512695 -0.46114532 0.20459932 -0.41883485 -516.81242 0 195700 -516.81242 -516.81242 -0.092489735 0.10219169 -0.079193133 -0.30046776 -516.81242 0 195800 -516.81242 -516.81242 0.0014789806 0.00099560687 0.0016127097 0.0018286251 -516.81242 0 195900 -516.81242 -516.81242 3.2458236e-05 4.5695652e-05 5.6344522e-05 -4.6654655e-06 -516.81242 0 196000 -516.81242 -516.81242 3.626257e-07 -1.0914067e-06 6.1745214e-07 1.5618316e-06 -516.81242 0 196100 -516.81242 -516.81242 -4.0150202e-09 -2.3386679e-08 1.4304778e-09 9.9111407e-09 -516.81242 0 196182 -516.81242 -516.81242 4.2654749e-09 3.6102405e-09 4.3240327e-10 8.7537809e-09 -516.81242 0 Loop time of 0.54481 on 1 procs for 823 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.808293483 -516.81242248 -516.81242248 Force two-norm initial, final = 1.00306 8.40807e-12 Force max component initial, final = 0.79129 6.94641e-12 Final line search alpha, max atom move = 1 6.94641e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41134 | 0.41134 | 0.41134 | 0.0 | 75.50 Neigh | 0.019479 | 0.019479 | 0.019479 | 0.0 | 3.58 Comm | 0.024931 | 0.024931 | 0.024931 | 0.0 | 4.58 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.12 Other | | 0.08825 | | | 16.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196182 -516.73003 -516.73003 522.16154 428.88824 -33.215673 1170.8121 -516.73003 0 196200 -516.73517 -516.73517 -87.933754 -61.847548 -127.75161 -74.202101 -516.73517 0 196300 -516.73608 -516.73608 1.0044013 -8.8835468 2.1634925 9.7332582 -516.73608 0 196400 -516.73609 -516.73609 -1.5825293 -2.0165655 -1.2017695 -1.5292529 -516.73609 0 196500 -516.73609 -516.73609 0.086225971 0.12249023 -0.18626317 0.32245085 -516.73609 0 196600 -516.73609 -516.73609 0.025279092 0.012179091 0.046035678 0.017622506 -516.73609 0 196700 -516.73609 -516.73609 0.00024588647 0.00026456274 0.00022746758 0.00024562908 -516.73609 0 196800 -516.73609 -516.73609 7.0100154e-06 1.1327571e-05 -3.7925964e-06 1.3495071e-05 -516.73609 0 196856 -516.73609 -516.73609 -1.430491e-06 -1.0201677e-06 3.4300961e-07 -3.6143149e-06 -516.73609 0 Loop time of 0.591738 on 1 procs for 674 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.730034422 -516.736092808 -516.736092808 Force two-norm initial, final = 1.04158 3.26598e-09 Force max component initial, final = 0.929365 2.86915e-09 Final line search alpha, max atom move = 1 2.86915e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45462 | 0.45462 | 0.45462 | 0.0 | 76.83 Neigh | 0.055869 | 0.055869 | 0.055869 | 0.0 | 9.44 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 3.66 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.10 Other | | 0.05884 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 196856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196856 -516.66303 -516.66303 321.26849 -111.78999 -34.077925 1109.6734 -516.66303 0 196900 -516.66838 -516.66838 28.640636 9.6850241 1.9897767 74.247106 -516.66838 0 197000 -516.66859 -516.66859 0.99241877 3.2978382 -1.582091 1.2615091 -516.66859 0 197100 -516.66859 -516.66859 -1.9438904 -1.1537618 -1.5383744 -3.139535 -516.66859 0 197200 -516.66859 -516.66859 -1.3900815 -0.83182663 -3.0361017 -0.30231619 -516.66859 0 197300 -516.6686 -516.6686 -0.76864161 0.45018323 -1.0240267 -1.7320813 -516.6686 0 197400 -516.6686 -516.6686 0.060986724 0.12930107 0.20161829 -0.14795919 -516.6686 0 197500 -516.6686 -516.6686 0.00065828854 -0.0068925877 0.045656063 -0.03678861 -516.6686 0 197600 -516.6686 -516.6686 0.0006391392 -0.0013621634 -0.0007943279 0.0040739089 -516.6686 0 197700 -516.6686 -516.6686 -1.8857337e-05 0.00014163507 -0.0002835955 8.5388424e-05 -516.6686 0 197800 -516.6686 -516.6686 -1.2365051e-07 -1.9321849e-07 -3.8028005e-07 2.0254702e-07 -516.6686 0 197869 -516.6686 -516.6686 -8.1187142e-09 -4.0837998e-08 -1.2768785e-08 2.925064e-08 -516.6686 0 Loop time of 0.611281 on 1 procs for 1013 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 = -516.663028045 -516.668595277 -516.668595277 Force two-norm initial, final = 0.940531 4.18619e-11 Force max component initial, final = 0.88123 3.24425e-11 Final line search alpha, max atom move = 1 3.24425e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47058 | 0.47058 | 0.47058 | 0.0 | 76.98 Neigh | 0.038889 | 0.038889 | 0.038889 | 0.0 | 6.36 Comm | 0.035584 | 0.035584 | 0.035584 | 0.0 | 5.82 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.15 Other | | 0.06515 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 197869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197869 -516.60821 -516.60821 76.300207 -605.24592 -93.672425 927.81897 -516.60821 0 197900 -516.61199 -516.61199 -30.540735 -25.25469 -41.806857 -24.560658 -516.61199 0 198000 -516.61227 -516.61227 40.681864 36.452052 69.354376 16.239164 -516.61227 0 198100 -516.61228 -516.61228 -0.74976577 1.1822992 -3.6258621 0.19426555 -516.61228 0 198200 -516.61228 -516.61228 -0.1441999 -0.16976206 -0.20797315 -0.054864507 -516.61228 0 198300 -516.61228 -516.61228 0.03064037 -0.067876068 -0.10217724 0.26197441 -516.61228 0 198400 -516.61228 -516.61228 0.0055041946 0.0008325858 0.0085876533 0.0070923448 -516.61228 0 198500 -516.61228 -516.61228 0.0022960186 0.0017731613 0.0028504861 0.0022644085 -516.61228 0 198600 -516.61228 -516.61228 2.1506903e-05 -1.4314582e-06 2.5874556e-05 4.0077611e-05 -516.61228 0 198658 -516.61228 -516.61228 3.8297957e-07 5.9146731e-07 5.9861175e-07 -4.1140356e-08 -516.61228 0 Loop time of 0.43728 on 1 procs for 789 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.608206353 -516.612284229 -516.612284229 Force two-norm initial, final = 0.921914 2.7621e-09 Force max component initial, final = 0.737056 7.45762e-10 Final line search alpha, max atom move = 1 7.45762e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34124 | 0.34124 | 0.34124 | 0.0 | 78.04 Neigh | 0.027168 | 0.027168 | 0.027168 | 0.0 | 6.21 Comm | 0.016813 | 0.016813 | 0.016813 | 0.0 | 3.84 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.18 Other | | 0.05115 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 198658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198658 -516.56391 -516.56391 -37.568269 -899.61824 -93.984126 880.89756 -516.56391 0 198700 -516.56735 -516.56735 8.9903618 11.00681 13.636256 2.3280202 -516.56735 0 198800 -516.56755 -516.56755 3.6015067 -0.64818079 9.429348 2.0233531 -516.56755 0 198900 -516.56756 -516.56756 -0.62136528 -0.64097228 -0.38785163 -0.83527192 -516.56756 0 199000 -516.56756 -516.56756 0.17704513 -0.11481821 0.4524027 0.19355089 -516.56756 0 199100 -516.56756 -516.56756 -0.05724333 0.054363065 -0.17098921 -0.055103845 -516.56756 0 199137 -516.56756 -516.56756 0.00017228323 0.0014089808 -0.0012232041 0.00033107299 -516.56756 0 Loop time of 0.281092 on 1 procs for 479 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.56390994 -516.567557094 -516.567557094 Force two-norm initial, final = 1.03156 5.86746e-06 Force max component initial, final = 0.714791 1.71076e-06 Final line search alpha, max atom move = 1 1.71076e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21365 | 0.21365 | 0.21365 | 0.0 | 76.01 Neigh | 0.025077 | 0.025077 | 0.025077 | 0.0 | 8.92 Comm | 0.011143 | 0.011143 | 0.011143 | 0.0 | 3.96 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.17 Other | | 0.03066 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 199137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199137 -516.53069 -516.53069 -107.78795 -1057.2986 -118.44351 852.37824 -516.53069 0 199200 -516.53389 -516.53389 10.808787 12.107157 25.166075 -4.8468717 -516.53389 0 199300 -516.53399 -516.53399 -0.45952175 0.21211727 -0.25732017 -1.3333624 -516.53399 0 199400 -516.53399 -516.53399 -1.4964998 -4.3359591 -0.62291535 0.46937515 -516.53399 0 199500 -516.53399 -516.53399 3.8115687e-06 -0.00089139666 -0.00079253588 0.0016953672 -516.53399 0 199600 -516.53399 -516.53399 3.6585206e-05 3.6276649e-05 3.6795327e-05 3.6683643e-05 -516.53399 0 199700 -516.53399 -516.53399 1.1339055e-07 -7.2378644e-07 -4.5010673e-07 1.5140648e-06 -516.53399 0 199735 -516.53399 -516.53399 9.1236848e-09 9.6154636e-09 9.2594425e-09 8.4961482e-09 -516.53399 0 Loop time of 0.617182 on 1 procs for 598 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.53069336 -516.533993583 -516.533993583 Force two-norm initial, final = 1.10574 1.75603e-11 Force max component initial, final = 0.840194 7.64456e-12 Final line search alpha, max atom move = 1 7.64456e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52692 | 0.52692 | 0.52692 | 0.0 | 85.38 Neigh | 0.032547 | 0.032547 | 0.032547 | 0.0 | 5.27 Comm | 0.021555 | 0.021555 | 0.021555 | 0.0 | 3.49 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.09 Other | | 0.03551 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199735 -516.51522 -516.51522 4.0159135 -719.9799 -175.81386 907.8415 -516.51522 0 199800 -516.51852 -516.51852 102.94374 123.36461 122.72988 62.736734 -516.51852 0 199900 -516.51871 -516.51871 0.31680291 10.248519 1.6694116 -10.967522 -516.51871 0 200000 -516.51872 -516.51872 0.52906085 1.3897235 1.6359882 -1.4385292 -516.51872 0 200100 -516.51872 -516.51872 0.023737388 0.05779031 -0.062302168 0.075724023 -516.51872 0 200200 -516.51872 -516.51872 4.3673178e-05 4.7630166e-05 6.3978389e-05 1.9410978e-05 -516.51872 0 200228 -516.51872 -516.51872 1.1973615e-06 -2.9543056e-05 3.6314689e-05 -3.1795484e-06 -516.51872 0 Loop time of 0.56719 on 1 procs for 493 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 = -516.515217435 -516.518716277 -516.518716277 Force two-norm initial, final = 0.960311 3.84348e-08 Force max component initial, final = 0.721504 2.88666e-08 Final line search alpha, max atom move = 1 2.88666e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37993 | 0.37993 | 0.37993 | 0.0 | 66.98 Neigh | 0.076325 | 0.076325 | 0.076325 | 0.0 | 13.46 Comm | 0.011448 | 0.011448 | 0.011448 | 0.0 | 2.02 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.09 Other | | 0.0989 | | | 17.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200228 -516.52177 -516.52177 -89.283801 -648.09731 -240.4688 620.71471 -516.52177 0 200300 -516.52323 -516.52323 -29.148286 -35.711037 -57.241769 5.5079466 -516.52323 0 200400 -516.52326 -516.52326 0.83050031 -0.63686419 3.4556125 -0.32724737 -516.52326 0 200500 -516.52326 -516.52326 0.033583956 0.14683648 -0.036481882 -0.0096027265 -516.52326 0 200600 -516.52326 -516.52326 1.8894758e-05 0.00051478735 0.00020586979 -0.00066397286 -516.52326 0 200700 -516.52326 -516.52326 2.8991847e-05 2.2117107e-05 3.6059198e-05 2.8799236e-05 -516.52326 0 200766 -516.52326 -516.52326 7.3645508e-06 6.5008131e-06 8.7354096e-06 6.8574297e-06 -516.52326 0 Loop time of 0.519116 on 1 procs for 538 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.521773672 -516.523263653 -516.523263653 Force two-norm initial, final = 0.755757 1.02479e-08 Force max component initial, final = 0.515162 6.94416e-09 Final line search alpha, max atom move = 1 6.94416e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43162 | 0.43162 | 0.43162 | 0.0 | 83.14 Neigh | 0.017454 | 0.017454 | 0.017454 | 0.0 | 3.36 Comm | 0.028474 | 0.028474 | 0.028474 | 0.0 | 5.49 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.11 Other | | 0.04091 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200766 -516.54005 -516.54005 -88.496943 -516.48189 -208.68498 459.67604 -516.54005 0 200800 -516.54076 -516.54076 14.140943 30.164754 -23.618419 35.876495 -516.54076 0 200900 -516.54082 -516.54082 -0.2579191 -4.1021723 0.81045517 2.5179599 -516.54082 0 201000 -516.54082 -516.54082 0.59249794 1.4506859 -1.0938567 1.4206646 -516.54082 0 201100 -516.54082 -516.54082 -0.0016134944 -0.0032935314 0.0072556689 -0.0088026207 -516.54082 0 201200 -516.54082 -516.54082 -2.6624477e-06 -3.4388723e-06 -3.2899e-06 -1.2585708e-06 -516.54082 0 201235 -516.54082 -516.54082 1.4389043e-08 6.0717472e-07 -6.1926475e-07 5.5257161e-08 -516.54082 0 Loop time of 0.324308 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.540051763 -516.540817019 -516.540817019 Force two-norm initial, final = 0.586456 6.93683e-10 Force max component initial, final = 0.410559 4.92279e-10 Final line search alpha, max atom move = 1 4.92279e-10 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2505 | 0.2505 | 0.2505 | 0.0 | 77.24 Neigh | 0.019257 | 0.019257 | 0.019257 | 0.0 | 5.94 Comm | 0.013048 | 0.013048 | 0.013048 | 0.0 | 4.02 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.17 Other | | 0.04083 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 201235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201235 -516.56527 -516.56527 -105.66062 -423.70605 -179.1471 285.87129 -516.56527 0 201300 -516.56555 -516.56555 6.5448337 9.0135872 3.6222946 6.9986192 -516.56555 0 201400 -516.56556 -516.56556 0.05223664 1.1386618 -1.3263723 0.34442048 -516.56556 0 201500 -516.56556 -516.56556 0.51558204 0.54045276 0.40041475 0.6058786 -516.56556 0 201600 -516.56556 -516.56556 -0.00058825638 -0.00048814687 -0.0008757447 -0.00040087757 -516.56556 0 201652 -516.56556 -516.56556 4.4603074e-06 -5.8024198e-05 5.7778146e-05 1.3626974e-05 -516.56556 0 Loop time of 0.271329 on 1 procs for 417 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.565265042 -516.565555836 -516.565555836 Force two-norm initial, final = 0.437173 8.02095e-08 Force max component initial, final = 0.336811 4.61288e-08 Final line search alpha, max atom move = 1 4.61288e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21202 | 0.21202 | 0.21202 | 0.0 | 78.14 Neigh | 0.014021 | 0.014021 | 0.014021 | 0.0 | 5.17 Comm | 0.01087 | 0.01087 | 0.01087 | 0.0 | 4.01 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.17 Other | | 0.03388 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201652 -516.59097 -516.59097 -157.18126 -388.24477 -161.57428 78.275268 -516.59097 0 201700 -516.59101 -516.59101 -2.0867656 -5.5512503 -1.4613746 0.75232819 -516.59101 0 201800 -516.59101 -516.59101 -0.012426719 0.026746211 -0.0025977078 -0.06142866 -516.59101 0 201900 -516.59101 -516.59101 0.03402136 0.060152987 0.031704876 0.010206219 -516.59101 0 202000 -516.59101 -516.59101 0.00075186566 -0.0013777994 0.00081124483 0.0028221515 -516.59101 0 202100 -516.59101 -516.59101 -2.2492144e-06 -2.1264605e-06 -2.3215855e-06 -2.2995972e-06 -516.59101 0 202200 -516.59101 -516.59101 9.3765709e-09 1.5089551e-08 6.438194e-09 6.6019676e-09 -516.59101 0 202220 -516.59101 -516.59101 7.4389718e-09 1.1936945e-08 6.6520537e-09 3.7279165e-09 -516.59101 0 Loop time of 0.410188 on 1 procs for 568 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.590971944 -516.591014035 -516.591014035 Force two-norm initial, final = 0.340849 1.64244e-11 Force max component initial, final = 0.308612 9.48894e-12 Final line search alpha, max atom move = 1 9.48894e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34633 | 0.34633 | 0.34633 | 0.0 | 84.43 Neigh | 0.0032268 | 0.0032268 | 0.0032268 | 0.0 | 0.79 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 3.64 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.16 Other | | 0.04492 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202220 -516.61051 -516.61051 -209.82814 -379.38262 -139.22493 -110.87685 -516.61051 0 202300 -516.61055 -516.61055 -5.0715994 -4.3045845 -5.4344421 -5.4757716 -516.61055 0 202400 -516.61055 -516.61055 0.46467893 -0.78478712 0.93477501 1.2440489 -516.61055 0 202500 -516.61055 -516.61055 0.11225379 -0.028824929 0.4613925 -0.095806199 -516.61055 0 202600 -516.61055 -516.61055 -0.008318552 -0.0081483746 -0.0090714694 -0.0077358119 -516.61055 0 202700 -516.61055 -516.61055 0.00012035649 0.00015028389 7.9486612e-05 0.00013129895 -516.61055 0 202800 -516.61055 -516.61055 1.099321e-07 -7.254904e-07 1.0782636e-06 -2.2976936e-08 -516.61055 0 202866 -516.61055 -516.61055 4.4404911e-08 7.931911e-08 2.8867971e-08 2.5027652e-08 -516.61055 0 Loop time of 0.509525 on 1 procs for 646 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.610506332 -516.610550083 -516.610550083 Force two-norm initial, final = 0.333927 7.04963e-11 Force max component initial, final = 0.301544 6.30451e-11 Final line search alpha, max atom move = 1 6.30451e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42408 | 0.42408 | 0.42408 | 0.0 | 83.23 Neigh | 0.018315 | 0.018315 | 0.018315 | 0.0 | 3.59 Comm | 0.014782 | 0.014782 | 0.014782 | 0.0 | 2.90 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.15 Other | | 0.05144 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202866 -516.62046 -516.62046 -130.7131 -227.60653 -79.72388 -84.808888 -516.62046 0 202900 -516.62048 -516.62048 1.1275604 1.475771 0.42151897 1.4853912 -516.62048 0 203000 -516.62048 -516.62048 0.033346435 0.057086801 -0.0004986798 0.043451184 -516.62048 0 203100 -516.62048 -516.62048 -8.9730931e-05 -0.00043741717 0.00022391859 -5.5694218e-05 -516.62048 0 203200 -516.62048 -516.62048 -5.5476461e-08 3.9283283e-06 -3.4717406e-06 -6.2301715e-07 -516.62048 0 203300 -516.62048 -516.62048 4.137202e-09 1.7524291e-09 1.0070559e-08 5.8861768e-10 -516.62048 0 203388 -516.62048 -516.62048 5.6927274e-09 -5.9414981e-09 9.2415236e-09 1.3778157e-08 -516.62048 0 Loop time of 0.55481 on 1 procs for 522 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 = -516.620458804 -516.620481281 -516.620481281 Force two-norm initial, final = 0.204044 1.80796e-11 Force max component initial, final = 0.180888 1.09493e-11 Final line search alpha, max atom move = 1 1.09493e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48142 | 0.48142 | 0.48142 | 0.0 | 86.77 Neigh | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 0.27 Comm | 0.012276 | 0.012276 | 0.012276 | 0.0 | 2.21 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.11 Other | | 0.05891 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 203388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203388 -516.62156 -516.62156 -14.788172 -26.204321 -9.1784172 -8.9817781 -516.62156 0 203400 -516.62157 -516.62157 -0.87346051 -0.52618295 -2.6028197 0.50862112 -516.62157 0 203500 -516.62157 -516.62157 0.098833501 0.079073898 0.082530579 0.13489603 -516.62157 0 203563 -516.62157 -516.62157 -0.040604254 -0.06301114 -0.016683425 -0.042118196 -516.62157 0 Loop time of 0.146439 on 1 procs for 175 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 = -516.621564955 -516.621565216 -516.621565216 Force two-norm initial, final = 0.0232741 7.15625e-05 Force max component initial, final = 0.0208241 5.00738e-05 Final line search alpha, max atom move = 1 5.00738e-05 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12843 | 0.12843 | 0.12843 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039725 | 0.0039725 | 0.0039725 | 0.0 | 2.71 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.12 Other | | 0.01383 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203563 -516.61405 -516.61405 100.50784 175.77585 61.571622 64.176045 -516.61405 0 203600 -516.61406 -516.61406 -3.3010687 3.0295929 -4.9866345 -7.9461644 -516.61406 0 203700 -516.61406 -516.61406 -0.027554206 -0.035676439 -0.031427228 -0.015558951 -516.61406 0 203800 -516.61406 -516.61406 -0.0036784298 -0.010176481 -0.0049652674 0.0041064593 -516.61406 0 203900 -516.61406 -516.61406 0.00011891974 -0.00089363304 8.8297514e-05 0.0011620948 -516.61406 0 203996 -516.61406 -516.61406 1.0384291e-07 8.1101601e-07 -5.7734782e-07 7.786054e-08 -516.61406 0 Loop time of 0.259303 on 1 procs for 433 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 = -516.614046889 -516.614059813 -516.614059813 Force two-norm initial, final = 0.157194 1.08017e-09 Force max component initial, final = 0.139685 6.44496e-10 Final line search alpha, max atom move = 1 6.44496e-10 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21362 | 0.21362 | 0.21362 | 0.0 | 82.38 Neigh | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.28 Comm | 0.0098698 | 0.0098698 | 0.0098698 | 0.0 | 3.81 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.19 Other | | 0.03451 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 203996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203996 -516.59689 -516.59689 201.90637 355.13083 127.36585 123.22242 -516.59689 0 204000 -516.59691 -516.59691 -54.859264 3.3318732 -35.631292 -132.27837 -516.59691 0 204100 -516.59694 -516.59694 0.3884925 1.06407 -0.80615366 0.90756118 -516.59694 0 204200 -516.59694 -516.59694 0.10984948 0.055869197 0.17697885 0.096700402 -516.59694 0 204300 -516.59694 -516.59694 -0.066251077 0.013950683 -0.074165976 -0.13853794 -516.59694 0 204400 -516.59694 -516.59694 0.0001125158 0.00039113562 0.00029526049 -0.00034884872 -516.59694 0 204442 -516.59694 -516.59694 -1.1548758e-05 -1.0792159e-06 -0.00034449869 0.00031093163 -516.59694 0 Loop time of 0.269252 on 1 procs for 446 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.596887358 -516.596937287 -516.596937287 Force two-norm initial, final = 0.316589 4.09335e-07 Force max component initial, final = 0.282229 2.73809e-07 Final line search alpha, max atom move = 1 2.73809e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22012 | 0.22012 | 0.22012 | 0.0 | 81.75 Neigh | 0.0027578 | 0.0027578 | 0.0027578 | 0.0 | 1.02 Comm | 0.010382 | 0.010382 | 0.010382 | 0.0 | 3.86 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.04 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.18 Other | | 0.03538 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 204442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204442 -516.57237 -516.57237 174.09909 386.66493 157.09325 -21.460892 -516.57237 0 204500 -516.57239 -516.57239 -0.12519798 -0.20169283 -0.12864047 -0.045260625 -516.57239 0 204600 -516.57239 -516.57239 -0.48536096 -0.30001473 -0.27816853 -0.87789963 -516.57239 0 204700 -516.57239 -516.57239 -0.012201516 0.0020173493 0.0090738242 -0.047695721 -516.57239 0 204800 -516.57239 -516.57239 0.064106035 0.064110209 0.078286713 0.049921183 -516.57239 0 204865 -516.57239 -516.57239 -0.00073762016 -0.00057633197 -0.00090666387 -0.00072986463 -516.57239 0 Loop time of 0.254706 on 1 procs for 423 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 = -516.572367838 -516.572389952 -516.572389952 Force two-norm initial, final = 0.332299 1.81085e-06 Force max component initial, final = 0.307324 7.20677e-07 Final line search alpha, max atom move = 1 7.20677e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20946 | 0.20946 | 0.20946 | 0.0 | 82.24 Neigh | 0.0016141 | 0.0016141 | 0.0016141 | 0.0 | 0.63 Comm | 0.0096734 | 0.0096734 | 0.0096734 | 0.0 | 3.80 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.18 Other | | 0.03342 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 204865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204865 -516.54663 -516.54663 128.51135 418.75234 177.76947 -210.98778 -516.54663 0 204900 -516.5468 -516.5468 -6.7366299 7.0528255 -17.848686 -9.4140293 -516.5468 0 205000 -516.54681 -516.54681 -1.1109612 1.5587794 0.47407754 -5.3657404 -516.54681 0 205100 -516.54681 -516.54681 -0.24013298 -0.30764228 -0.11744619 -0.29531047 -516.54681 0 205200 -516.54681 -516.54681 0.036715929 0.019169154 0.035793054 0.05518558 -516.54681 0 205300 -516.54681 -516.54681 -9.2255382e-05 0.0014320573 0.00030622512 -0.0020150486 -516.54681 0 205394 -516.54681 -516.54681 3.7377878e-05 3.8165782e-05 4.6275743e-05 2.769211e-05 -516.54681 0 Loop time of 0.475233 on 1 procs for 529 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.546629912 -516.546813498 -516.546813498 Force two-norm initial, final = 0.402677 6.43775e-08 Force max component initial, final = 0.332856 3.67843e-08 Final line search alpha, max atom move = 1 3.67843e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37389 | 0.37389 | 0.37389 | 0.0 | 78.68 Neigh | 0.009985 | 0.009985 | 0.009985 | 0.0 | 2.10 Comm | 0.012979 | 0.012979 | 0.012979 | 0.0 | 2.73 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.12 Other | | 0.0777 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205394 -516.52624 -516.52624 109.31279 500.45348 204.63689 -377.15199 -516.52624 0 205400 -516.52664 -516.52664 9.7694871 -35.551497 32.489226 32.370733 -516.52664 0 205500 -516.52681 -516.52681 1.2791008 2.7910045 -2.9366156 3.9829136 -516.52681 0 205600 -516.52681 -516.52681 -0.058379057 0.36861529 -0.61223495 0.068482493 -516.52681 0 205700 -516.52681 -516.52681 -0.25271828 -0.53083309 0.053999352 -0.28132111 -516.52681 0 205800 -516.52681 -516.52681 0.059885609 0.071047152 0.13402543 -0.025415755 -516.52681 0 205900 -516.52681 -516.52681 -0.034712147 -0.019839145 -0.029827722 -0.054469573 -516.52681 0 206000 -516.52681 -516.52681 -0.0072557423 -0.0079222323 -0.009466738 -0.0043782564 -516.52681 0 206100 -516.52681 -516.52681 0.00016490281 0.00015790317 0.00015164106 0.00018516422 -516.52681 0 206139 -516.52681 -516.52681 4.9331447e-06 -5.4530801e-05 -2.820628e-05 9.7536514e-05 -516.52681 0 Loop time of 0.633386 on 1 procs for 745 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.526241105 -516.52681302 -516.52681302 Force two-norm initial, final = 0.533251 1.06093e-07 Force max component initial, final = 0.397817 7.75468e-08 Final line search alpha, max atom move = 1 7.75468e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5136 | 0.5136 | 0.5136 | 0.0 | 81.09 Neigh | 0.015284 | 0.015284 | 0.015284 | 0.0 | 2.41 Comm | 0.016608 | 0.016608 | 0.016608 | 0.0 | 2.62 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.12 Other | | 0.08697 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 206139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206139 -516.51719 -516.51719 121.51922 631.83423 242.2065 -509.48308 -516.51719 0 206200 -516.51828 -516.51828 11.525969 22.486514 8.4895165 3.6018757 -516.51828 0 206300 -516.51832 -516.51832 -0.55030215 -0.35799095 -0.31367828 -0.97923723 -516.51832 0 206400 -516.51832 -516.51832 0.017297174 0.096237875 0.06662001 -0.11096636 -516.51832 0 206500 -516.51832 -516.51832 0.10282211 0.10361149 0.092986403 0.11186844 -516.51832 0 206600 -516.51832 -516.51832 1.6170259e-05 0.00068532131 -0.00073240411 9.5593576e-05 -516.51832 0 206700 -516.51832 -516.51832 1.0240166e-07 1.6613884e-07 -1.0405939e-06 1.18166e-06 -516.51832 0 206800 -516.51832 -516.51832 1.5046873e-07 1.4180062e-07 1.1652577e-06 -8.5565211e-07 -516.51832 0 206805 -516.51832 -516.51832 -5.4885201e-08 -3.1579531e-08 -1.7049802e-08 -1.1602627e-07 -516.51832 0 Loop time of 0.403246 on 1 procs for 666 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 = -516.517190057 -516.518319905 -516.518319905 Force two-norm initial, final = 0.686153 1.66283e-10 Force max component initial, final = 0.502256 9.22514e-11 Final line search alpha, max atom move = 1 9.22514e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32558 | 0.32558 | 0.32558 | 0.0 | 80.74 Neigh | 0.013864 | 0.013864 | 0.013864 | 0.0 | 3.44 Comm | 0.015484 | 0.015484 | 0.015484 | 0.0 | 3.84 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.17 Other | | 0.04753 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 206805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206805 -516.52516 -516.52516 57.648989 694.39173 224.54053 -745.98529 -516.52516 0 206900 -516.52773 -516.52773 -114.67731 -13.343187 -137.55398 -193.13478 -516.52773 0 207000 -516.52781 -516.52781 3.1662657 1.0217726 10.558118 -2.0810936 -516.52781 0 207100 -516.52781 -516.52781 0.54075405 0.76872131 0.67546457 0.17807627 -516.52781 0 207200 -516.52781 -516.52781 0.21207528 0.11787444 0.21247858 0.30587281 -516.52781 0 207300 -516.52781 -516.52781 0.11815054 0.067604699 0.13523469 0.15161224 -516.52781 0 207400 -516.52781 -516.52781 0.0014054768 -0.0036379192 0.0015813054 0.0062730442 -516.52781 0 207500 -516.52781 -516.52781 0.0027010904 0.011815854 0.031410382 -0.035122964 -516.52781 0 207600 -516.52781 -516.52781 0.00041186747 0.0004236552 0.00034690187 0.00046504535 -516.52781 0 207700 -516.52781 -516.52781 1.6468996e-05 1.7586577e-05 2.1346146e-05 1.0474266e-05 -516.52781 0 207764 -516.52781 -516.52781 6.7976783e-08 7.5873263e-07 2.8702194e-07 -8.4182422e-07 -516.52781 0 Loop time of 0.637007 on 1 procs for 959 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.525156681 -516.527811829 -516.527811829 Force two-norm initial, final = 0.851337 9.6608e-10 Force max component initial, final = 0.592981 6.69316e-10 Final line search alpha, max atom move = 1 6.69316e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51312 | 0.51312 | 0.51312 | 0.0 | 80.55 Neigh | 0.022633 | 0.022633 | 0.022633 | 0.0 | 3.55 Comm | 0.021736 | 0.021736 | 0.021736 | 0.0 | 3.41 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.03 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.15 Other | | 0.07841 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 207764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207764 -516.55446 -516.55446 80.629994 919.03151 150.39754 -827.53907 -516.55446 0 207800 -516.55739 -516.55739 10.733635 -107.97627 107.08725 33.089921 -516.55739 0 207900 -516.55771 -516.55771 -4.666103 -2.8240784 -1.107492 -10.066738 -516.55771 0 208000 -516.55774 -516.55774 -0.058344725 0.28031183 -0.94412335 0.48877734 -516.55774 0 208100 -516.55774 -516.55774 -0.079163447 0.16477545 -0.39057653 -0.01168926 -516.55774 0 208200 -516.55774 -516.55774 0.024737759 0.038612624 0.0027713257 0.032829328 -516.55774 0 208300 -516.55774 -516.55774 0.0003773187 2.1113263e-05 0.00086935286 0.00024148996 -516.55774 0 208400 -516.55774 -516.55774 -8.5172607e-06 -4.6641554e-06 -9.4602302e-06 -1.1427396e-05 -516.55774 0 208468 -516.55774 -516.55774 -1.2124486e-08 2.2236224e-07 -3.6056477e-07 1.0182907e-07 -516.55774 0 Loop time of 0.432288 on 1 procs for 704 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.554462705 -516.557736027 -516.557736027 Force two-norm initial, final = 1.0128 3.51618e-10 Force max component initial, final = 0.730431 2.86543e-10 Final line search alpha, max atom move = 1 2.86543e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33907 | 0.33907 | 0.33907 | 0.0 | 78.44 Neigh | 0.024796 | 0.024796 | 0.024796 | 0.0 | 5.74 Comm | 0.016402 | 0.016402 | 0.016402 | 0.0 | 3.79 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.15 Other | | 0.05121 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 208468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208468 -516.59618 -516.59618 79.33813 974.01504 102.44328 -838.44394 -516.59618 0 208500 -516.59926 -516.59926 59.469378 43.706704 27.199719 107.50171 -516.59926 0 208600 -516.59966 -516.59966 -5.8803412 -3.1935499 1.3764844 -15.823958 -516.59966 0 208700 -516.59968 -516.59968 1.0926783 3.4443758 -2.7871884 2.6208473 -516.59968 0 208800 -516.59968 -516.59968 0.34297346 0.37327031 0.21776468 0.43788539 -516.59968 0 208900 -516.59968 -516.59968 0.018252911 0.035033068 0.0018875862 0.017838079 -516.59968 0 208953 -516.59968 -516.59968 -0.0036458253 -0.0042438184 -0.0042491796 -0.0024444779 -516.59968 0 Loop time of 0.310222 on 1 procs for 485 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 = -516.596181816 -516.599676035 -516.599676035 Force two-norm initial, final = 1.0473 5.3654e-06 Force max component initial, final = 0.774032 3.37645e-06 Final line search alpha, max atom move = 1 3.37645e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23181 | 0.23181 | 0.23181 | 0.0 | 74.72 Neigh | 0.028164 | 0.028164 | 0.028164 | 0.0 | 9.08 Comm | 0.012972 | 0.012972 | 0.012972 | 0.0 | 4.18 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.17 Other | | 0.03666 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 89 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 : 208953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208953 -516.64946 -516.64946 -48.399589 693.46472 99.948748 -938.61223 -516.64946 0 209000 -516.65353 -516.65353 -8.055778 32.705885 -101.19896 44.325737 -516.65353 0 209100 -516.65383 -516.65383 -3.4565821 -2.3496131 -4.2345445 -3.7855887 -516.65383 0 209200 -516.65384 -516.65384 -0.2450227 0.092095985 -0.70212088 -0.12504321 -516.65384 0 209300 -516.65384 -516.65384 0.018038366 0.063691143 0.031254913 -0.040830959 -516.65384 0 Loop time of 0.237174 on 1 procs for 347 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 = -516.649455918 -516.653840648 -516.653840648 Force two-norm initial, final = 0.962106 8.90183e-05 Force max component initial, final = 0.745795 5.05829e-05 Final line search alpha, max atom move = 1 5.05829e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16856 | 0.16856 | 0.16856 | 0.0 | 71.07 Neigh | 0.029656 | 0.029656 | 0.029656 | 0.0 | 12.50 Comm | 0.010576 | 0.010576 | 0.010576 | 0.0 | 4.46 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.15 Other | | 0.02795 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209300 -516.71557 -516.71557 -267.18411 226.98436 81.690542 -1110.2272 -516.71557 0 209400 -516.72156 -516.72156 127.94709 121.22279 165.55812 97.060373 -516.72156 0 209500 -516.72167 -516.72167 2.3243675 0.18164419 4.9335467 1.8579115 -516.72167 0 209600 -516.72167 -516.72167 0.25082169 0.2771906 0.45396513 0.021309342 -516.72167 0 209699 -516.72167 -516.72167 0.00364331 0.0058700579 -0.017329398 0.02238927 -516.72167 0 Loop time of 0.343273 on 1 procs for 399 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.715571353 -516.721672698 -516.721672698 Force two-norm initial, final = 0.94797 2.32975e-05 Force max component initial, final = 0.881949 1.7788e-05 Final line search alpha, max atom move = 1 1.7788e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24629 | 0.24629 | 0.24629 | 0.0 | 71.75 Neigh | 0.04343 | 0.04343 | 0.04343 | 0.0 | 12.65 Comm | 0.011096 | 0.011096 | 0.011096 | 0.0 | 3.23 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.12 Other | | 0.04198 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209699 -516.79466 -516.79466 -535.35274 -337.36427 13.56023 -1282.2542 -516.79466 0 209700 -516.79486 -516.79486 175.95954 224.03068 404.53892 -100.69098 -516.79486 0 209800 -516.80186 -516.80186 -14.152135 -2.6159247 -8.3706118 -31.469868 -516.80186 0 209900 -516.80188 -516.80188 2.1733085 4.2110581 -0.701102 3.0099693 -516.80188 0 210000 -516.80188 -516.80188 -0.32475104 -0.18625417 -1.6955403 0.90754135 -516.80188 0 210100 -516.80188 -516.80188 0.003210568 0.0075226345 0.0061824224 -0.0040733529 -516.80188 0 210200 -516.80188 -516.80188 0.00074761572 0.0015289617 -0.00011203107 0.00082591649 -516.80188 0 210252 -516.80188 -516.80188 4.5082493e-05 3.1322471e-05 6.733638e-05 3.6588626e-05 -516.80188 0 Loop time of 0.327812 on 1 procs for 553 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.79465643 -516.801882629 -516.801882629 Force two-norm initial, final = 1.10483 6.66029e-08 Force max component initial, final = 1.01822 5.34411e-08 Final line search alpha, max atom move = 1 5.34411e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24992 | 0.24992 | 0.24992 | 0.0 | 76.24 Neigh | 0.023124 | 0.023124 | 0.023124 | 0.0 | 7.05 Comm | 0.013954 | 0.013954 | 0.013954 | 0.0 | 4.26 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.04 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.18 Other | | 0.04009 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 79 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210252 -516.87848 -516.87848 -607.80707 -712.46257 52.915672 -1163.8743 -516.87848 0 210300 -516.88334 -516.88334 -67.08872 -22.148089 -23.850454 -155.26762 -516.88334 0 210400 -516.88355 -516.88355 1.7693235 -9.8174049 0.94375762 14.181618 -516.88355 0 210500 -516.88356 -516.88356 -0.077557897 1.2920205 0.12323542 -1.6479296 -516.88356 0 210600 -516.88356 -516.88356 0.047324971 0.044151904 0.0090545597 0.088768449 -516.88356 0 210700 -516.88356 -516.88356 -0.0010692746 -0.00090884228 -0.001943082 -0.00035589947 -516.88356 0 210800 -516.88356 -516.88356 1.214149e-07 -3.4457979e-06 -1.0593269e-06 4.8693695e-06 -516.88356 0 210900 -516.88356 -516.88356 -4.8205319e-09 -1.7786369e-09 -1.0029619e-09 -1.1679997e-08 -516.88356 0 210930 -516.88356 -516.88356 -5.3799935e-09 -5.7097913e-09 1.0568698e-08 -2.0998887e-08 -516.88356 0 Loop time of 0.407614 on 1 procs for 678 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 = -516.878478869 -516.883557913 -516.883557913 Force two-norm initial, final = 1.12483 2.14347e-11 Force max component initial, final = 0.923769 1.66656e-11 Final line search alpha, max atom move = 1 1.66656e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31213 | 0.31213 | 0.31213 | 0.0 | 76.58 Neigh | 0.027482 | 0.027482 | 0.027482 | 0.0 | 6.74 Comm | 0.016947 | 0.016947 | 0.016947 | 0.0 | 4.16 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.16 Other | | 0.05026 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 210930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210930 -516.94609 -516.94609 -472.84769 -708.13526 142.05637 -852.46417 -516.94609 0 211000 -516.94846 -516.94846 -20.497132 -14.060821 -22.994384 -24.436192 -516.94846 0 211100 -516.94853 -516.94853 1.4036252 0.86571954 1.8297796 1.5153764 -516.94853 0 211200 -516.94853 -516.94853 0.085554225 0.99146706 -1.3152373 0.58043291 -516.94853 0 211300 -516.94853 -516.94853 -0.013213786 0.040712073 0.048058387 -0.12841182 -516.94853 0 211400 -516.94853 -516.94853 0.028226952 0.12474981 0.027719068 -0.067788021 -516.94853 0 211436 -516.94853 -516.94853 0.0085925644 -0.077298591 0.087430904 0.01564538 -516.94853 0 Loop time of 0.270344 on 1 procs for 506 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 = -516.946088711 -516.948533057 -516.948533057 Force two-norm initial, final = 0.911806 9.4119e-05 Force max component initial, final = 0.67632 6.93343e-05 Final line search alpha, max atom move = 1 6.93343e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20537 | 0.20537 | 0.20537 | 0.0 | 75.97 Neigh | 0.021538 | 0.021538 | 0.021538 | 0.0 | 7.97 Comm | 0.011229 | 0.011229 | 0.011229 | 0.0 | 4.15 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.16 Other | | 0.03169 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 Neighbor list builds = 69 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211436 -516.98348 -516.98348 -236.37645 -559.04659 311.03544 -461.11821 -516.98348 0 211500 -516.98411 -516.98411 -18.180174 -41.312797 13.907098 -27.134823 -516.98411 0 211600 -516.98412 -516.98412 -0.48617889 0.16673549 -0.48535191 -1.1399203 -516.98412 0 211700 -516.98412 -516.98412 0.2545996 0.24790675 -0.049883229 0.56577529 -516.98412 0 211800 -516.98412 -516.98412 -0.31070597 -0.49020527 0.00041679417 -0.44232942 -516.98412 0 211900 -516.98412 -516.98412 -0.085471609 -0.097079175 -0.13206546 -0.027270193 -516.98412 0 212000 -516.98412 -516.98412 -0.028676187 -0.022880571 -0.012510978 -0.050637013 -516.98412 0 212100 -516.98412 -516.98412 -0.014819939 -0.0046801861 -0.0067916073 -0.032988023 -516.98412 0 212200 -516.98412 -516.98412 0.0019492658 0.0053593463 0.0047449694 -0.0042565184 -516.98412 0 212300 -516.98412 -516.98412 -9.7544615e-08 9.4139131e-07 -3.8035432e-07 -8.5367083e-07 -516.98412 0 212371 -516.98412 -516.98412 -1.2133335e-08 -2.354319e-08 -2.1492954e-08 8.6361381e-09 -516.98412 0 Loop time of 0.550072 on 1 procs for 935 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 = -516.983476635 -516.984122984 -516.984122984 Force two-norm initial, final = 0.634266 3.42525e-11 Force max component initial, final = 0.443401 1.86742e-11 Final line search alpha, max atom move = 1 1.86742e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44654 | 0.44654 | 0.44654 | 0.0 | 81.18 Neigh | 0.012502 | 0.012502 | 0.012502 | 0.0 | 2.27 Comm | 0.020782 | 0.020782 | 0.020782 | 0.0 | 3.78 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.17 Other | | 0.06913 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212371 -516.98109 -516.98109 -184.66175 -724.47188 364.3516 -193.86497 -516.98109 0 212400 -516.98127 -516.98127 -1.5743882 -4.7340351 1.8309997 -1.8201293 -516.98127 0 212500 -516.98128 -516.98128 -0.0074773936 0.022650337 -0.0011486442 -0.043933874 -516.98128 0 212600 -516.98128 -516.98128 -0.020548786 -0.10056077 0.0291784 0.0097360063 -516.98128 0 212673 -516.98128 -516.98128 0.13789383 0.044569936 0.11749302 0.25161854 -516.98128 0 Loop time of 0.179402 on 1 procs for 302 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.981092676 -516.981278365 -516.981278365 Force two-norm initial, final = 0.662039 0.000257187 Force max component initial, final = 0.574528 0.000199528 Final line search alpha, max atom move = 1 0.000199528 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14693 | 0.14693 | 0.14693 | 0.0 | 81.90 Neigh | 0.0040994 | 0.0040994 | 0.0040994 | 0.0 | 2.29 Comm | 0.0065336 | 0.0065336 | 0.0065336 | 0.0 | 3.64 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.16 Other | | 0.02151 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 212673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212673 -516.90893 -516.90893 325.87687 169.76403 71.600319 736.26627 -516.90893 0 212700 -516.91051 -516.91051 -16.754264 -6.3299896 10.584208 -54.517011 -516.91051 0 212800 -516.91064 -516.91064 2.2356042 16.789952 1.9981734 -12.081313 -516.91064 0 212900 -516.91064 -516.91064 -2.3494833 -1.6217916 1.374581 -6.8012392 -516.91064 0 213000 -516.91064 -516.91064 0.095943783 0.11137834 0.20755561 -0.031102598 -516.91064 0 213100 -516.91064 -516.91064 7.9727809e-05 0.00011449681 0.00029124838 -0.00016656176 -516.91064 0 213200 -516.91064 -516.91064 6.1972346e-06 6.4572688e-06 5.0448578e-06 7.0895772e-06 -516.91064 0 213286 -516.91064 -516.91064 2.6686312e-09 5.022804e-09 4.3522218e-10 2.5478676e-09 -516.91064 0 Loop time of 0.367406 on 1 procs for 613 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 = -516.908931123 -516.910639553 -516.910639553 Force two-norm initial, final = 0.629626 8.47689e-12 Force max component initial, final = 0.583822 3.98367e-12 Final line search alpha, max atom move = 1 3.98367e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28919 | 0.28919 | 0.28919 | 0.0 | 78.71 Neigh | 0.020999 | 0.020999 | 0.020999 | 0.0 | 5.72 Comm | 0.014189 | 0.014189 | 0.014189 | 0.0 | 3.86 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.17 Other | | 0.0423 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 213286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213286 -516.8697 -516.8697 -65.209055 -630.38862 290.48729 144.27416 -516.8697 0 213300 -516.8699 -516.8699 12.461226 11.049712 13.609759 12.724207 -516.8699 0 213400 -516.86992 -516.86992 0.37262603 -1.3008819 2.1490668 0.26969312 -516.86992 0 213500 -516.86992 -516.86992 -0.37699185 -0.84224256 -0.21712994 -0.07160306 -516.86992 0 213583 -516.86992 -516.86992 0.080850136 0.064963997 0.099214799 0.078371613 -516.86992 0 Loop time of 0.17475 on 1 procs for 297 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 = -516.869700667 -516.869922388 -516.869922388 Force two-norm initial, final = 0.565019 0.000120194 Force max component initial, final = 0.499969 7.86732e-05 Final line search alpha, max atom move = 1 7.86732e-05 Iterations, force evaluations = 297 615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14199 | 0.14199 | 0.14199 | 0.0 | 81.25 Neigh | 0.003243 | 0.003243 | 0.003243 | 0.0 | 1.86 Comm | 0.0064385 | 0.0064385 | 0.0064385 | 0.0 | 3.68 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.17 Other | | 0.02273 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 213583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213583 -516.80843 -516.80843 103.72426 -463.66009 304.5144 470.31847 -516.80843 0 213600 -516.80932 -516.80932 -65.904126 -83.268063 -108.11619 -6.3281219 -516.80932 0 213700 -516.80943 -516.80943 -1.5932878 -9.5690032 10.651509 -5.8623689 -516.80943 0 213800 -516.80944 -516.80944 -0.51057354 -0.21700566 -1.1996029 -0.11511208 -516.80944 0 213900 -516.80944 -516.80944 -0.47550321 -0.16368757 -0.37463043 -0.88819162 -516.80944 0 214000 -516.80944 -516.80944 -0.0039435723 -0.03026803 0.011668111 0.0067692025 -516.80944 0 214100 -516.80944 -516.80944 -0.0003634824 0.0039511186 -0.0029042612 -0.0021373045 -516.80944 0 214200 -516.80944 -516.80944 -1.1744857e-06 -2.1170746e-06 -4.0888834e-06 2.6825009e-06 -516.80944 0 214263 -516.80944 -516.80944 6.9362801e-07 -3.4711772e-06 -5.1467139e-06 1.0698775e-05 -516.80944 0 Loop time of 0.567089 on 1 procs for 680 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.808426136 -516.809437142 -516.809437142 Force two-norm initial, final = 0.592157 9.95352e-09 Force max component initial, final = 0.373009 8.48466e-09 Final line search alpha, max atom move = 1 8.48466e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46156 | 0.46156 | 0.46156 | 0.0 | 81.39 Neigh | 0.021235 | 0.021235 | 0.021235 | 0.0 | 3.74 Comm | 0.016616 | 0.016616 | 0.016616 | 0.0 | 2.93 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.13 Other | | 0.06677 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 214263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214263 -516.73874 -516.73874 202.41529 -337.69212 246.42899 698.50901 -516.73874 0 214300 -516.74064 -516.74064 -29.047764 -4.7403876 -13.091055 -69.31185 -516.74064 0 214400 -516.7408 -516.7408 -1.8530215 -4.8025947 -3.2113075 2.4548376 -516.7408 0 214500 -516.7408 -516.7408 1.577733 2.8780996 1.2881268 0.56697269 -516.7408 0 214600 -516.7408 -516.7408 0.2326534 -0.0688125 0.26675052 0.50002217 -516.7408 0 214700 -516.7408 -516.7408 0.011577862 -0.02716947 0.014948504 0.046954552 -516.7408 0 214800 -516.7408 -516.7408 -0.0018964672 0.0013927096 -0.0029913303 -0.0040907811 -516.7408 0 214900 -516.7408 -516.7408 -0.0059907454 -0.01532321 0.0039909348 -0.0066399606 -516.7408 0 215000 -516.7408 -516.7408 4.2716998e-05 3.5374873e-05 7.6632657e-05 1.6143463e-05 -516.7408 0 215100 -516.7408 -516.7408 -2.5346753e-08 -4.8803242e-08 4.9250004e-08 -7.6487023e-08 -516.7408 0 215200 -516.7408 -516.7408 -1.8462282e-08 -5.2198857e-08 -6.6792887e-09 3.4912985e-09 -516.7408 0 215230 -516.7408 -516.7408 -2.2753808e-08 6.9978503e-09 -4.1172e-08 -3.4087276e-08 -516.7408 0 Loop time of 0.518997 on 1 procs for 967 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 = -516.738739819 -516.740803456 -516.740803456 Force two-norm initial, final = 0.672614 4.3648e-11 Force max component initial, final = 0.554053 3.26609e-11 Final line search alpha, max atom move = 1 3.26609e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40771 | 0.40771 | 0.40771 | 0.0 | 78.56 Neigh | 0.021216 | 0.021216 | 0.021216 | 0.0 | 4.09 Comm | 0.021567 | 0.021567 | 0.021567 | 0.0 | 4.16 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.18 Other | | 0.06742 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 215230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215230 -516.67291 -516.67291 306.70177 -127.4225 159.97066 887.55716 -516.67291 0 215300 -516.67622 -516.67622 -4.9928507 5.3617294 7.7259043 -28.066186 -516.67622 0 215400 -516.67633 -516.67633 -1.2053181 -0.67235783 -2.1337809 -0.80981561 -516.67633 0 215500 -516.67633 -516.67633 0.36897234 0.072646955 0.41869399 0.61557608 -516.67633 0 215600 -516.67633 -516.67633 1.1478407 1.1333226 1.1434495 1.1667499 -516.67633 0 215700 -516.67633 -516.67633 0.04404836 0.059151545 0.034081736 0.038911799 -516.67633 0 215800 -516.67633 -516.67633 -6.2828784e-06 -2.4281544e-06 -3.2799218e-05 1.6378738e-05 -516.67633 0 215900 -516.67633 -516.67633 3.7827005e-07 5.9771084e-08 3.816444e-07 6.9339467e-07 -516.67633 0 215997 -516.67633 -516.67633 -1.7194445e-08 -1.8067763e-08 -6.675739e-09 -2.6839835e-08 -516.67633 0 Loop time of 0.419869 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.672907141 -516.676328195 -516.676328195 Force two-norm initial, final = 0.759804 3.12464e-11 Force max component initial, final = 0.704155 2.12934e-11 Final line search alpha, max atom move = 1 2.12934e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32591 | 0.32591 | 0.32591 | 0.0 | 77.62 Neigh | 0.021102 | 0.021102 | 0.021102 | 0.0 | 5.03 Comm | 0.017724 | 0.017724 | 0.017724 | 0.0 | 4.22 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.19 Other | | 0.05419 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 215997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215997 -516.62505 -516.62505 441.99417 183.93202 69.529231 1072.5213 -516.62505 0 216000 -516.62564 -516.62564 687.48963 280.15303 454.05307 1328.2628 -516.62564 0 216100 -516.63057 -516.63057 3.8530166 10.311847 3.3347707 -2.0875682 -516.63057 0 216200 -516.63058 -516.63058 3.1983146 -0.24641646 6.7687532 3.0726072 -516.63058 0 216300 -516.63058 -516.63058 -2.2708655 -2.6348078 -6.0293877 1.8515989 -516.63058 0 216400 -516.63058 -516.63058 -0.049999723 0.096912589 -0.15526718 -0.091644575 -516.63058 0 216500 -516.63058 -516.63058 -0.035012233 -0.069562645 0.046573025 -0.08204708 -516.63058 0 216600 -516.63058 -516.63058 -0.021210575 0.029899497 -0.031569971 -0.061961252 -516.63058 0 216700 -516.63058 -516.63058 -0.0063340112 0.0097454588 0.003678811 -0.032426303 -516.63058 0 216715 -516.63058 -516.63058 0.00031185429 -0.0020584591 -0.0032736284 0.0062676504 -516.63058 0 Loop time of 0.579418 on 1 procs for 718 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.625049556 -516.630583575 -516.630583575 Force two-norm initial, final = 0.909625 5.91853e-06 Force max component initial, final = 0.85118 4.97444e-06 Final line search alpha, max atom move = 1 4.97444e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42518 | 0.42518 | 0.42518 | 0.0 | 73.38 Neigh | 0.047693 | 0.047693 | 0.047693 | 0.0 | 8.23 Comm | 0.022403 | 0.022403 | 0.022403 | 0.0 | 3.87 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.13 Other | | 0.0832 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216715 -516.60923 -516.60923 515.53764 462.37883 19.213581 1065.0205 -516.60923 0 216800 -516.61435 -516.61435 -102.97949 -114.67345 -29.571695 -164.69331 -516.61435 0 216900 -516.61442 -516.61442 -3.3908763 -7.9297976 -5.7056807 3.4628494 -516.61442 0 217000 -516.61443 -516.61443 0.29849339 -0.5619384 1.3200849 0.13733365 -516.61443 0 217100 -516.61443 -516.61443 -0.89563237 0.18206859 -3.3309304 0.46196472 -516.61443 0 217200 -516.61443 -516.61443 -0.0058529162 0.0025915213 -0.015923691 -0.0042265789 -516.61443 0 217252 -516.61443 -516.61443 -0.001580818 -0.0030674202 -0.00074215974 -0.00093287402 -516.61443 0 Loop time of 0.317441 on 1 procs for 537 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 = -516.609230266 -516.614427912 -516.614427912 Force two-norm initial, final = 0.9627 5.6721e-06 Force max component initial, final = 0.845658 2.43641e-06 Final line search alpha, max atom move = 1 2.43641e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23658 | 0.23658 | 0.23658 | 0.0 | 74.53 Neigh | 0.028534 | 0.028534 | 0.028534 | 0.0 | 8.99 Comm | 0.01353 | 0.01353 | 0.01353 | 0.0 | 4.26 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.18 Other | | 0.03815 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 217252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217252 -516.61304 -516.61304 419.61256 468.58124 35.270612 754.98584 -516.61304 0 217300 -516.61527 -516.61527 -43.302982 37.241546 -71.895233 -95.255259 -516.61527 0 217400 -516.61543 -516.61543 -5.1740541 -3.4856032 -2.6719001 -9.364659 -516.61543 0 217500 -516.61543 -516.61543 -0.14205304 -0.37984814 -0.073238502 0.026927519 -516.61543 0 217600 -516.61543 -516.61543 -0.12395236 0.34618723 -0.13581718 -0.58222712 -516.61543 0 217700 -516.61543 -516.61543 0.0059382714 0.0050233161 0.0089699263 0.0038215719 -516.61543 0 217761 -516.61543 -516.61543 -1.6570973e-05 -2.9571566e-05 -9.6022296e-06 -1.0539124e-05 -516.61543 0 Loop time of 0.40372 on 1 procs for 509 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.613044853 -516.615433507 -516.615433507 Force two-norm initial, final = 0.732694 6.34349e-08 Force max component initial, final = 0.599782 2.3497e-08 Final line search alpha, max atom move = 1 2.3497e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32317 | 0.32317 | 0.32317 | 0.0 | 80.05 Neigh | 0.025323 | 0.025323 | 0.025323 | 0.0 | 6.27 Comm | 0.013049 | 0.013049 | 0.013049 | 0.0 | 3.23 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.13 Other | | 0.04154 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 217761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217761 -516.61763 -516.61763 224.9874 270.43381 42.848269 361.68012 -516.61763 0 217800 -516.61812 -516.61812 -0.26371512 -16.884416 -7.4831597 23.57643 -516.61812 0 217900 -516.61817 -516.61817 -2.1778446 -2.3035036 -1.7733876 -2.4566428 -516.61817 0 218000 -516.61817 -516.61817 -0.16566781 -0.41488153 0.12638026 -0.20850216 -516.61817 0 218100 -516.61817 -516.61817 -0.065703555 -0.080023623 -0.037455201 -0.079631842 -516.61817 0 218200 -516.61817 -516.61817 0.0071883095 0.0071396147 0.013910912 0.00051440184 -516.61817 0 218300 -516.61817 -516.61817 1.0055677e-06 -3.6032949e-06 2.427925e-06 4.1920731e-06 -516.61817 0 218400 -516.61817 -516.61817 4.1680343e-08 1.7496557e-07 -5.4761274e-08 4.836737e-09 -516.61817 0 218463 -516.61817 -516.61817 -1.878784e-09 -1.2048018e-09 -2.3919213e-09 -2.0396287e-09 -516.61817 0 Loop time of 0.43198 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.617630954 -516.618174802 -516.618174802 Force two-norm initial, final = 0.37213 3.69674e-12 Force max component initial, final = 0.287427 1.90124e-12 Final line search alpha, max atom move = 1 1.90124e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34295 | 0.34295 | 0.34295 | 0.0 | 79.39 Neigh | 0.017259 | 0.017259 | 0.017259 | 0.0 | 4.00 Comm | 0.016783 | 0.016783 | 0.016783 | 0.0 | 3.89 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.17 Other | | 0.0541 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218463 -516.61622 -516.61622 -137.22944 -166.68582 -27.915287 -217.08722 -516.61622 0 218500 -516.6164 -516.6164 -3.7610882 -2.8994999 -4.4474657 -3.936299 -516.6164 0 218600 -516.61642 -516.61642 0.18135924 0.65076604 0.24247419 -0.34916251 -516.61642 0 218700 -516.61642 -516.61642 0.28403862 0.099018604 0.47546091 0.27763635 -516.61642 0 218800 -516.61642 -516.61642 0.0078045884 0.025527196 -0.0080023536 0.0058889231 -516.61642 0 218900 -516.61642 -516.61642 2.7357563e-08 8.0913672e-07 1.7686888e-06 -2.4957528e-06 -516.61642 0 219000 -516.61642 -516.61642 5.3896587e-08 5.3183123e-08 6.511525e-08 4.3391388e-08 -516.61642 0 219007 -516.61642 -516.61642 1.423286e-08 1.9378679e-08 2.1305933e-08 2.0139662e-09 -516.61642 0 Loop time of 0.327515 on 1 procs for 544 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 = -516.616220159 -516.616417317 -516.616417317 Force two-norm initial, final = 0.225574 2.60521e-11 Force max component initial, final = 0.172549 1.69327e-11 Final line search alpha, max atom move = 1 1.69327e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26032 | 0.26032 | 0.26032 | 0.0 | 79.48 Neigh | 0.013081 | 0.013081 | 0.013081 | 0.0 | 3.99 Comm | 0.012768 | 0.012768 | 0.012768 | 0.0 | 3.90 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.17 Other | | 0.04067 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 219007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219007 -516.61199 -516.61199 -324.14946 -388.8968 -13.436913 -570.11465 -516.61199 0 219100 -516.61351 -516.61351 -5.7929595 -2.4882804 -4.2269653 -10.663633 -516.61351 0 219200 -516.61353 -516.61353 -4.4943807 -5.296966 -4.8267682 -3.3594079 -516.61353 0 219300 -516.61353 -516.61353 0.33691077 -0.71588543 -0.21473249 1.9413502 -516.61353 0 219400 -516.61353 -516.61353 -0.055407132 -0.087846116 -0.12113353 0.042758252 -516.61353 0 219500 -516.61353 -516.61353 0.0019383733 0.0043053153 0.0011147242 0.00039508047 -516.61353 0 219600 -516.61353 -516.61353 0.0065368979 0.026885844 -0.0075888331 0.00031368275 -516.61353 0 219678 -516.61353 -516.61353 0.00015896682 0.00035089673 0.0002978478 -0.00017184408 -516.61353 0 Loop time of 0.45719 on 1 procs for 671 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.611985297 -516.613531585 -516.613531585 Force two-norm initial, final = 0.568937 4.03687e-07 Force max component initial, final = 0.453101 2.78837e-07 Final line search alpha, max atom move = 1 2.78837e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35123 | 0.35123 | 0.35123 | 0.0 | 76.82 Neigh | 0.021477 | 0.021477 | 0.021477 | 0.0 | 4.70 Comm | 0.016512 | 0.016512 | 0.016512 | 0.0 | 3.61 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.15 Other | | 0.06716 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219678 -516.61941 -516.61941 -364.83911 -361.9163 23.786816 -756.38783 -516.61941 0 219700 -516.62203 -516.62203 -97.41233 -150.88071 -54.562065 -86.794211 -516.62203 0 219800 -516.62243 -516.62243 5.2904329 3.578406 4.8404886 7.4524041 -516.62243 0 219900 -516.62243 -516.62243 -0.63890426 -3.0001624 2.2619494 -1.1784998 -516.62243 0 220000 -516.62243 -516.62243 0.4181326 -0.26083105 0.76458912 0.75063975 -516.62243 0 220100 -516.62243 -516.62243 -0.12703534 0.055818799 -0.19923839 -0.23768641 -516.62243 0 220200 -516.62243 -516.62243 0.0028302063 -0.0032545784 0.005735544 0.0060096531 -516.62243 0 220300 -516.62243 -516.62243 7.9485516e-05 0.0027014649 -0.0033076394 0.00084463105 -516.62243 0 220400 -516.62243 -516.62243 -2.1231464e-06 -2.7502101e-06 -1.4504942e-06 -2.1687349e-06 -516.62243 0 220500 -516.62243 -516.62243 -1.8147567e-08 -4.9435409e-08 6.3856918e-09 -1.1392983e-08 -516.62243 0 220592 -516.62243 -516.62243 -1.5372227e-08 -2.5737968e-08 -2.7056672e-09 -1.7673046e-08 -516.62243 0 Loop time of 0.802568 on 1 procs for 914 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.619411267 -516.62242889 -516.62242889 Force two-norm initial, final = 0.697977 2.54588e-11 Force max component initial, final = 0.600971 2.04453e-11 Final line search alpha, max atom move = 1 2.04453e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64489 | 0.64489 | 0.64489 | 0.0 | 80.35 Neigh | 0.020558 | 0.020558 | 0.020558 | 0.0 | 2.56 Comm | 0.025179 | 0.025179 | 0.025179 | 0.0 | 3.14 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.12 Other | | 0.1108 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 220592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220592 -516.65201 -516.65201 -466.95236 -345.70901 -38.729313 -1016.4187 -516.65201 0 220600 -516.65545 -516.65545 13.803547 -155.28591 160.25236 36.444197 -516.65545 0 220700 -516.65711 -516.65711 -3.2408012 -4.6652522 -4.6479487 -0.40920273 -516.65711 0 220800 -516.65713 -516.65713 -0.47947381 -0.69680182 -0.66085838 -0.080761237 -516.65713 0 220900 -516.65713 -516.65713 -0.12834688 0.05109061 -0.84258322 0.40645198 -516.65713 0 221000 -516.65713 -516.65713 0.030927685 0.020580914 0.035202751 0.03699939 -516.65713 0 221100 -516.65713 -516.65713 0.010669242 0.015621236 0.0035065532 0.012879935 -516.65713 0 221200 -516.65713 -516.65713 0.004125965 0.0068496008 0.00079116979 0.0047371243 -516.65713 0 221300 -516.65713 -516.65713 3.6065908e-05 0.00041058425 -0.00031885567 1.646915e-05 -516.65713 0 221314 -516.65713 -516.65713 -0.00057543287 -0.000823016 -0.00057630474 -0.00032697788 -516.65713 0 Loop time of 0.597583 on 1 procs for 722 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 = -516.652008964 -516.657129176 -516.657129176 Force two-norm initial, final = 0.898762 8.41154e-07 Force max component initial, final = 0.80727 6.53478e-07 Final line search alpha, max atom move = 1 6.53478e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45956 | 0.45956 | 0.45956 | 0.0 | 76.90 Neigh | 0.043465 | 0.043465 | 0.043465 | 0.0 | 7.27 Comm | 0.027628 | 0.027628 | 0.027628 | 0.0 | 4.62 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0046933 | 0.0046933 | 0.0046933 | 0.0 | 0.79 Other | | 0.0621 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 221314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221314 -516.71007 -516.71007 -347.77203 -34.835752 -126.3231 -882.15723 -516.71007 0 221400 -516.7136 -516.7136 -6.6624539 -50.889048 15.97791 14.923777 -516.7136 0 221500 -516.71363 -516.71363 -2.9210114 -7.4125721 -0.69850343 -0.65195882 -516.71363 0 221600 -516.71364 -516.71364 -0.42512281 -1.6467439 -0.075417767 0.44679319 -516.71364 0 221700 -516.71364 -516.71364 1.0423571 0.25090764 1.4214046 1.4547589 -516.71364 0 221800 -516.71364 -516.71364 0.031894517 -0.0048771984 0.033392163 0.067168586 -516.71364 0 221900 -516.71364 -516.71364 0.020692232 0.013940858 0.054164683 -0.0060288443 -516.71364 0 221979 -516.71364 -516.71364 -0.0054062784 0.0074022975 -0.010677004 -0.012944129 -516.71364 0 Loop time of 0.396168 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.710069219 -516.713635211 -516.713635211 Force two-norm initial, final = 0.749844 1.48762e-05 Force max component initial, final = 0.700324 1.02758e-05 Final line search alpha, max atom move = 1 1.02758e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30659 | 0.30659 | 0.30659 | 0.0 | 77.39 Neigh | 0.024585 | 0.024585 | 0.024585 | 0.0 | 6.21 Comm | 0.015932 | 0.015932 | 0.015932 | 0.0 | 4.02 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.17 Other | | 0.04828 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 221979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221979 -516.7759 -516.7759 -239.73307 216.47263 -211.41378 -724.25807 -516.7759 0 222000 -516.77788 -516.77788 -58.593445 -278.59401 20.504162 82.309508 -516.77788 0 222100 -516.77817 -516.77817 -10.024009 4.5981264 -24.619427 -10.050728 -516.77817 0 222200 -516.77818 -516.77818 -0.00029669182 -0.0020636362 0.10166418 -0.10049062 -516.77818 0 222300 -516.77818 -516.77818 -0.56205911 -0.10226564 -1.0693389 -0.5145728 -516.77818 0 222400 -516.77818 -516.77818 0.013114714 0.010794471 -0.028495334 0.057045005 -516.77818 0 222500 -516.77818 -516.77818 0.0005323857 -0.0012043631 0.0017805743 0.0010209459 -516.77818 0 222600 -516.77818 -516.77818 0.00018081794 0.00039709356 0.00016052722 -1.5166947e-05 -516.77818 0 222700 -516.77818 -516.77818 -6.0031386e-09 -3.8756925e-07 3.481558e-07 2.1404033e-08 -516.77818 0 222800 -516.77818 -516.77818 -2.8897667e-08 -3.8143118e-08 4.2715604e-08 -9.1265487e-08 -516.77818 0 222830 -516.77818 -516.77818 1.9356158e-08 4.1630321e-08 4.4568216e-09 1.198133e-08 -516.77818 0 Loop time of 0.583372 on 1 procs for 851 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.775901359 -516.778177208 -516.778177208 Force two-norm initial, final = 0.654432 3.4721e-11 Force max component initial, final = 0.574787 3.30274e-11 Final line search alpha, max atom move = 1 3.30274e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45155 | 0.45155 | 0.45155 | 0.0 | 77.40 Neigh | 0.032812 | 0.032812 | 0.032812 | 0.0 | 5.62 Comm | 0.020158 | 0.020158 | 0.020158 | 0.0 | 3.46 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.0048456 | 0.0048456 | 0.0048456 | 0.0 | 0.83 Other | | 0.07382 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9439 ave 9439 max 9439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9439 Ave neighs/atom = 81.3707 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222830 -516.83728 -516.83728 -154.22588 377.40764 -290.80119 -549.28408 -516.83728 0 222900 -516.83855 -516.83855 11.025558 71.314447 10.33272 -48.570494 -516.83855 0 223000 -516.83858 -516.83858 0.035201972 -0.31789629 0.52320126 -0.099699052 -516.83858 0 223100 -516.83858 -516.83858 -0.23173222 -0.65617689 -0.50604615 0.46702639 -516.83858 0 223200 -516.83858 -516.83858 -0.0021620023 -0.00068041156 -0.0043832454 -0.00142235 -516.83858 0 223300 -516.83858 -516.83858 -0.0010604747 -0.0003105912 5.9346e-05 -0.002930179 -516.83858 0 223350 -516.83858 -516.83858 -0.00059503184 0.0012100674 -0.0019635278 -0.0010316351 -516.83858 0 Loop time of 0.318919 on 1 procs for 520 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 = -516.837279751 -516.838577167 -516.838577167 Force two-norm initial, final = 0.596397 2.01799e-06 Force max component initial, final = 0.435826 1.55794e-06 Final line search alpha, max atom move = 1 1.55794e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2481 | 0.2481 | 0.2481 | 0.0 | 77.79 Neigh | 0.018872 | 0.018872 | 0.018872 | 0.0 | 5.92 Comm | 0.0127 | 0.0127 | 0.0127 | 0.0 | 3.98 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.18 Other | | 0.03859 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9455 ave 9455 max 9455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9455 Ave neighs/atom = 81.5086 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 : 223350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223350 -516.88347 -516.88347 -37.154064 507.27232 -306.89707 -311.83744 -516.88347 0 223400 -516.88391 -516.88391 -10.43765 -7.7839665 -15.886131 -7.6428519 -516.88391 0 223500 -516.88393 -516.88393 -0.89948337 -2.7096683 -2.1077135 2.1189317 -516.88393 0 223600 -516.88393 -516.88393 0.24715884 0.44284901 0.11803038 0.18059714 -516.88393 0 223700 -516.88393 -516.88393 0.22299795 0.39556155 0.32465755 -0.051225253 -516.88393 0 223759 -516.88393 -516.88393 0.0016379209 0.002620129 0.0016487672 0.00064486634 -516.88393 0 Loop time of 0.248341 on 1 procs for 409 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 = -516.883469325 -516.883931144 -516.883931144 Force two-norm initial, final = 0.538335 4.98586e-06 Force max component initial, final = 0.402432 2.07801e-06 Final line search alpha, max atom move = 1 2.07801e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19387 | 0.19387 | 0.19387 | 0.0 | 78.07 Neigh | 0.014663 | 0.014663 | 0.014663 | 0.0 | 5.90 Comm | 0.0097806 | 0.0097806 | 0.0097806 | 0.0 | 3.94 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.16 Other | | 0.02955 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9440 Ave neighs/atom = 81.3793 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 : 223759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223759 -516.90206 -516.90206 169.51673 760.26051 -280.29745 28.587125 -516.90206 0 223800 -516.90217 -516.90217 0.32801357 1.2426891 1.8063143 -2.0649627 -516.90217 0 223900 -516.90217 -516.90217 -0.71343275 -1.3010817 0.14924348 -0.98846003 -516.90217 0 224000 -516.90217 -516.90217 0.068547684 0.14523004 0.057978838 0.0024341734 -516.90217 0 224031 -516.90217 -516.90217 0.012218957 -0.033477108 0.10690306 -0.036769085 -516.90217 0 Loop time of 0.168256 on 1 procs for 272 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.902059633 -516.902173425 -516.902173425 Force two-norm initial, final = 0.643222 9.61685e-05 Force max component initial, final = 0.603104 8.48283e-05 Final line search alpha, max atom move = 1 8.48283e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13918 | 0.13918 | 0.13918 | 0.0 | 82.72 Neigh | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.44 Comm | 0.006423 | 0.006423 | 0.006423 | 0.0 | 3.82 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.05 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.19 Other | | 0.02151 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 224031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224031 -516.8865 -516.8865 185.41039 565.43574 -265.8579 256.65332 -516.8865 0 224100 -516.88682 -516.88682 2.9170777 2.595007 -6.7125079 12.868734 -516.88682 0 224200 -516.88682 -516.88682 0.56903579 0.70472748 0.22710097 0.7752789 -516.88682 0 224300 -516.88682 -516.88682 0.19417215 0.29969024 0.062330137 0.22049607 -516.88682 0 224400 -516.88682 -516.88682 0.016049799 0.035275924 0.0054074161 0.0074660571 -516.88682 0 224486 -516.88682 -516.88682 0.0005873226 -0.00060564227 0.00095791961 0.0014096905 -516.88682 0 Loop time of 0.253072 on 1 procs for 455 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 = -516.886503594 -516.886820876 -516.886820876 Force two-norm initial, final = 0.540357 1.71285e-06 Force max component initial, final = 0.448592 1.11845e-06 Final line search alpha, max atom move = 1 1.11845e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20343 | 0.20343 | 0.20343 | 0.0 | 80.39 Neigh | 0.0098684 | 0.0098684 | 0.0098684 | 0.0 | 3.90 Comm | 0.0095878 | 0.0095878 | 0.0095878 | 0.0 | 3.79 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.16 Other | | 0.02969 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 224486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224486 -516.84248 -516.84248 348.66107 565.79659 -120.16052 600.34714 -516.84248 0 224500 -516.84368 -516.84368 18.046511 -4.0727951 6.1766304 52.035698 -516.84368 0 224600 -516.84398 -516.84398 0.91415082 1.0398899 0.3695005 1.333062 -516.84398 0 224700 -516.84398 -516.84398 0.57283826 0.86854471 0.26246891 0.58750117 -516.84398 0 224800 -516.84398 -516.84398 0.044395613 0.11960405 0.045262026 -0.03167924 -516.84398 0 224888 -516.84398 -516.84398 0.00060034429 0.00064612399 0.00061043335 0.00054447554 -516.84398 0 Loop time of 0.371875 on 1 procs for 402 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 = -516.842479618 -516.843981624 -516.843981624 Force two-norm initial, final = 0.681384 9.73614e-07 Force max component initial, final = 0.476347 5.12704e-07 Final line search alpha, max atom move = 1 5.12704e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28607 | 0.28607 | 0.28607 | 0.0 | 76.93 Neigh | 0.037935 | 0.037935 | 0.037935 | 0.0 | 10.20 Comm | 0.010221 | 0.010221 | 0.010221 | 0.0 | 2.75 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.11 Other | | 0.03718 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 224888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224888 -516.78242 -516.78242 576.1838 714.66787 32.816257 981.06728 -516.78242 0 224900 -516.78572 -516.78572 19.040249 92.923365 -57.42434 21.621723 -516.78572 0 225000 -516.78655 -516.78655 -21.403069 -39.907552 20.052663 -44.354317 -516.78655 0 225100 -516.78658 -516.78658 0.98148053 1.8059155 0.1887184 0.94980772 -516.78658 0 225200 -516.78658 -516.78658 0.78080068 0.73610826 1.8426614 -0.2363676 -516.78658 0 225300 -516.78658 -516.78658 -0.047639959 -0.10065733 -0.042917649 0.00065509857 -516.78658 0 225400 -516.78658 -516.78658 -0.0021029064 -0.0028302962 -0.0040678159 0.00058939302 -516.78658 0 225500 -516.78658 -516.78658 -0.00047707406 0.001748475 -0.0010891582 -0.002090539 -516.78658 0 225600 -516.78658 -516.78658 -3.0353807e-05 -2.7815647e-05 -3.2659932e-05 -3.0585843e-05 -516.78658 0 225658 -516.78658 -516.78658 -2.725011e-06 -3.678878e-06 -4.6277452e-06 1.3159026e-07 -516.78658 0 Loop time of 0.449679 on 1 procs for 770 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 = -516.782417363 -516.786579466 -516.786579466 Force two-norm initial, final = 1.00039 4.81689e-09 Force max component initial, final = 0.778626 3.67471e-09 Final line search alpha, max atom move = 1 3.67471e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34987 | 0.34987 | 0.34987 | 0.0 | 77.80 Neigh | 0.025557 | 0.025557 | 0.025557 | 0.0 | 5.68 Comm | 0.018222 | 0.018222 | 0.018222 | 0.0 | 4.05 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.17 Other | | 0.05513 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 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 : 225658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225658 -516.72284 -516.72284 574.91025 484.59662 88.587778 1151.5464 -516.72284 0 225700 -516.72836 -516.72836 40.903079 23.142711 73.692177 25.874348 -516.72836 0 225800 -516.7287 -516.7287 1.2067164 -7.1583013 15.227834 -4.4493832 -516.7287 0 225900 -516.7287 -516.7287 -0.23512331 -2.5701446 0.98181615 0.88295854 -516.7287 0 226000 -516.7287 -516.7287 0.11895846 0.049498011 0.13588557 0.1714918 -516.7287 0 226100 -516.7287 -516.7287 0.08304371 0.038690421 0.10809478 0.10234593 -516.7287 0 226200 -516.7287 -516.7287 0.00096002639 0.00066264689 0.0022883099 -7.0877677e-05 -516.7287 0 226262 -516.7287 -516.7287 0.00011253451 0.00052236623 9.012696e-05 -0.00027488966 -516.7287 0 Loop time of 0.379421 on 1 procs for 604 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.722835303 -516.728698939 -516.728698939 Force two-norm initial, final = 1.04448 4.74968e-07 Force max component initial, final = 0.914328 4.14892e-07 Final line search alpha, max atom move = 1 4.14892e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29945 | 0.29945 | 0.29945 | 0.0 | 78.92 Neigh | 0.016409 | 0.016409 | 0.016409 | 0.0 | 4.32 Comm | 0.016168 | 0.016168 | 0.016168 | 0.0 | 4.26 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.18 Other | | 0.04661 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 226262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226262 -516.67174 -516.67174 269.49636 -114.50724 -6.9856736 929.98199 -516.67174 0 226300 -516.6755 -516.6755 -7.6287612 -20.204396 -3.3017535 0.61986641 -516.6755 0 226400 -516.6757 -516.6757 3.5710617 -4.7623276 -8.5748814 24.050394 -516.6757 0 226500 -516.6757 -516.6757 -2.0458964 -0.82953515 -2.2447595 -3.0633947 -516.6757 0 226600 -516.6757 -516.6757 0.002251822 0.0040690831 0.017837967 -0.015151584 -516.6757 0 226700 -516.6757 -516.6757 -0.00016066004 6.9076443e-07 -0.00030357495 -0.00017909592 -516.6757 0 226744 -516.6757 -516.6757 2.2484735e-07 1.6383393e-07 1.5301407e-07 3.5769406e-07 -516.6757 0 Loop time of 0.298797 on 1 procs for 482 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.67174145 -516.675704581 -516.675704581 Force two-norm initial, final = 0.791107 4.85948e-10 Force max component initial, final = 0.73875 2.84126e-10 Final line search alpha, max atom move = 1 2.84126e-10 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22191 | 0.22191 | 0.22191 | 0.0 | 74.27 Neigh | 0.027632 | 0.027632 | 0.027632 | 0.0 | 9.25 Comm | 0.012807 | 0.012807 | 0.012807 | 0.0 | 4.29 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.16 Other | | 0.03587 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226744 -516.62547 -516.62547 19.788956 -605.33909 -118.58292 783.28888 -516.62547 0 226800 -516.62818 -516.62818 54.533213 75.667272 25.979866 61.952502 -516.62818 0 226900 -516.62828 -516.62828 -0.16420382 -0.50093071 -0.18246554 0.19078478 -516.62828 0 227000 -516.62828 -516.62828 0.1191149 0.16196879 0.15122646 0.044149448 -516.62828 0 227100 -516.62828 -516.62828 -0.0010829987 -0.0017026417 0.00079619441 -0.0023425489 -516.62828 0 227156 -516.62828 -516.62828 -4.8712783e-05 -0.00032447551 -0.0025874375 0.0027657747 -516.62828 0 Loop time of 0.239988 on 1 procs for 412 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 = -516.625465931 -516.628281015 -516.628281015 Force two-norm initial, final = 0.822725 3.02708e-06 Force max component initial, final = 0.622391 2.19718e-06 Final line search alpha, max atom move = 1 2.19718e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18987 | 0.18987 | 0.18987 | 0.0 | 79.11 Neigh | 0.011995 | 0.011995 | 0.011995 | 0.0 | 5.00 Comm | 0.0091217 | 0.0091217 | 0.0091217 | 0.0 | 3.80 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.18 Other | | 0.0285 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 227156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227156 -516.58324 -516.58324 -112.66682 -907.31939 -169.71889 739.03781 -516.58324 0 227200 -516.58556 -516.58556 -8.5596863 9.2878316 -18.455244 -16.511646 -516.58556 0 227300 -516.58573 -516.58573 -3.4970105 -3.1646875 -9.725563 2.3992191 -516.58573 0 227400 -516.58573 -516.58573 -2.8949995 -5.3596784 0.057483767 -3.3828039 -516.58573 0 227500 -516.58573 -516.58573 -0.54552007 -0.15963066 -0.64146439 -0.83546516 -516.58573 0 227600 -516.58573 -516.58573 -0.061356529 0.10646832 -0.13629916 -0.15423876 -516.58573 0 227700 -516.58573 -516.58573 -0.0008801799 -0.0033207818 0.0053818545 -0.0047016124 -516.58573 0 227701 -516.58573 -516.58573 0.00092898178 0.0010800939 -0.0001675406 0.001874392 -516.58573 0 Loop time of 0.333389 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 = -516.583236269 -516.585730336 -516.585730336 Force two-norm initial, final = 0.960779 3.39566e-06 Force max component initial, final = 0.72103 1.48909e-06 Final line search alpha, max atom move = 1 1.48909e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26266 | 0.26266 | 0.26266 | 0.0 | 78.79 Neigh | 0.018013 | 0.018013 | 0.018013 | 0.0 | 5.40 Comm | 0.012827 | 0.012827 | 0.012827 | 0.0 | 3.85 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.16 Other | | 0.03924 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 227701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227701 -516.54538 -516.54538 -172.42612 -1055.6085 -187.10735 725.43753 -516.54538 0 227800 -516.54773 -516.54773 -14.248435 -30.398868 -15.606913 3.2604745 -516.54773 0 227900 -516.54775 -516.54775 0.01523157 -2.2375942 3.296893 -1.013604 -516.54775 0 228000 -516.54775 -516.54775 0.12761426 0.22342818 0.16954486 -0.010130257 -516.54775 0 228100 -516.54775 -516.54775 0.14731443 0.31317519 0.0012127369 0.12755537 -516.54775 0 228200 -516.54775 -516.54775 0.0080800785 0.0059554872 0.012308345 0.0059764039 -516.54775 0 228300 -516.54775 -516.54775 0.00073939368 0.00086552951 0.00031885966 0.0010337919 -516.54775 0 228359 -516.54775 -516.54775 -0.0010075745 -0.0028134177 -0.00015560663 -5.3699205e-05 -516.54775 0 Loop time of 0.421064 on 1 procs for 658 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 = -516.545380031 -516.547747693 -516.547747693 Force two-norm initial, final = 1.04596 3.22136e-06 Force max component initial, final = 0.838916 2.23675e-06 Final line search alpha, max atom move = 1 2.23675e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33591 | 0.33591 | 0.33591 | 0.0 | 79.78 Neigh | 0.018973 | 0.018973 | 0.018973 | 0.0 | 4.51 Comm | 0.015769 | 0.015769 | 0.015769 | 0.0 | 3.75 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.18 Other | | 0.04954 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 228359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228359 -516.51963 -516.51963 -53.192443 -736.54734 -227.39835 804.36836 -516.51963 0 228400 -516.5222 -516.5222 -87.48506 -117.10834 -59.564635 -85.782207 -516.5222 0 228500 -516.52245 -516.52245 -1.7801624 -2.0266313 -1.1226595 -2.1911963 -516.52245 0 228600 -516.52245 -516.52245 2.2627548 0.9749958 3.002744 2.8105246 -516.52245 0 228700 -516.52245 -516.52245 0.42637575 0.38232923 0.88995641 0.0068416082 -516.52245 0 228800 -516.52245 -516.52245 0.073529191 0.43320008 0.39602344 -0.60863595 -516.52245 0 228900 -516.52245 -516.52245 -0.00016699273 -0.00012044982 9.1061076e-05 -0.00047158944 -516.52245 0 229000 -516.52245 -516.52245 -1.6842991e-05 -0.00018400061 -2.9459606e-05 0.00016293124 -516.52245 0 229007 -516.52245 -516.52245 3.440088e-06 5.2507298e-06 3.0464317e-05 -2.5394782e-05 -516.52245 0 Loop time of 0.470851 on 1 procs for 648 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.519631146 -516.522447448 -516.522447448 Force two-norm initial, final = 0.90952 3.33692e-08 Force max component initial, final = 0.63927 2.42154e-08 Final line search alpha, max atom move = 1 2.42154e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3958 | 0.3958 | 0.3958 | 0.0 | 84.06 Neigh | 0.01244 | 0.01244 | 0.01244 | 0.0 | 2.64 Comm | 0.013889 | 0.013889 | 0.013889 | 0.0 | 2.95 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.14 Other | | 0.04794 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229007 -516.51483 -516.51483 -37.700831 -600.25267 -241.35316 728.50334 -516.51483 0 229100 -516.51695 -516.51695 3.642929 -2.1247606 0.97333459 12.080213 -516.51695 0 229200 -516.51696 -516.51696 -0.24320373 -0.44769489 -0.69096442 0.40904813 -516.51696 0 229300 -516.51696 -516.51696 -0.21820555 -0.21099639 -0.29435851 -0.14926175 -516.51696 0 229400 -516.51696 -516.51696 0.065296082 0.14909271 0.012915194 0.033880341 -516.51696 0 229500 -516.51696 -516.51696 9.1708375e-05 0.00010378604 7.3786801e-05 9.7552287e-05 -516.51696 0 229600 -516.51696 -516.51696 4.292691e-06 3.1102824e-06 4.6784359e-06 5.0893546e-06 -516.51696 0 229649 -516.51696 -516.51696 -1.86842e-08 -1.8163026e-08 -2.0456325e-08 -1.7433249e-08 -516.51696 0 Loop time of 0.431285 on 1 procs for 642 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.51482804 -516.516961228 -516.516961228 Force two-norm initial, final = 0.7968 3.40668e-11 Force max component initial, final = 0.579051 1.62621e-11 Final line search alpha, max atom move = 1 1.62621e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35037 | 0.35037 | 0.35037 | 0.0 | 81.24 Neigh | 0.017498 | 0.017498 | 0.017498 | 0.0 | 4.06 Comm | 0.015246 | 0.015246 | 0.015246 | 0.0 | 3.53 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.15 Other | | 0.0474 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 229649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229649 -516.52668 -516.52668 -47.338733 -472.74417 -209.94278 540.67075 -516.52668 0 229700 -516.52771 -516.52771 -11.259569 -29.100371 18.790159 -23.468494 -516.52771 0 229800 -516.52777 -516.52777 -0.36819216 0.6347855 -2.1908866 0.45152466 -516.52777 0 229900 -516.52777 -516.52777 -0.79871808 -1.1010713 -0.81245188 -0.48263104 -516.52777 0 230000 -516.52777 -516.52777 -0.20560883 -0.1610657 -0.3705916 -0.085169181 -516.52777 0 230100 -516.52777 -516.52777 0.15335758 0.13422765 0.10497774 0.22086734 -516.52777 0 230200 -516.52777 -516.52777 -0.0055414058 -0.10154168 0.066371037 0.018546424 -516.52777 0 230300 -516.52777 -516.52777 0.21911634 0.30167569 0.16414454 0.19152878 -516.52777 0 230400 -516.52777 -516.52777 0.0022860745 0.0021823939 0.034447215 -0.029771385 -516.52777 0 230498 -516.52777 -516.52777 0.012788227 0.0090290873 0.0067631167 0.022572476 -516.52777 0 Loop time of 0.509717 on 1 procs for 849 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.526677249 -516.527767031 -516.527767031 Force two-norm initial, final = 0.610959 2.01228e-05 Force max component initial, final = 0.429795 1.79404e-05 Final line search alpha, max atom move = 1 1.79404e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40244 | 0.40244 | 0.40244 | 0.0 | 78.95 Neigh | 0.025137 | 0.025137 | 0.025137 | 0.0 | 4.93 Comm | 0.019843 | 0.019843 | 0.019843 | 0.0 | 3.89 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.17 Other | | 0.06125 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 230498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230498 -516.54794 -516.54794 -80.014067 -386.57696 -187.09982 333.63458 -516.54794 0 230500 -516.54799 -516.54799 -62.855574 -70.821391 -57.011909 -60.733421 -516.54799 0 230600 -516.54834 -516.54834 3.1335073 0.81573285 6.4618588 2.1229303 -516.54834 0 230700 -516.54834 -516.54834 0.70675977 0.71916391 0.97872524 0.42239015 -516.54834 0 230800 -516.54834 -516.54834 0.46594999 0.23422825 0.67227359 0.49134813 -516.54834 0 230900 -516.54834 -516.54834 -0.12338097 -0.14695388 -0.10182338 -0.12136565 -516.54834 0 231000 -516.54834 -516.54834 -0.0056260273 -0.0040200893 -0.0081697177 -0.0046882749 -516.54834 0 231100 -516.54834 -516.54834 -0.0053778146 -0.013796814 0.00027885696 -0.0026154866 -516.54834 0 231200 -516.54834 -516.54834 -0.00020670318 -0.00017463486 -0.00025553786 -0.00018993681 -516.54834 0 231300 -516.54834 -516.54834 1.582423e-07 2.1707884e-07 1.131961e-07 1.4445196e-07 -516.54834 0 231322 -516.54834 -516.54834 2.2909507e-08 1.9013736e-08 2.638033e-08 2.3334454e-08 -516.54834 0 Loop time of 0.480824 on 1 procs for 824 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.547938993 -516.548337987 -516.548337987 Force two-norm initial, final = 0.441068 4.92592e-11 Force max component initial, final = 0.307315 2.09719e-11 Final line search alpha, max atom move = 1 2.09719e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38515 | 0.38515 | 0.38515 | 0.0 | 80.10 Neigh | 0.016341 | 0.016341 | 0.016341 | 0.0 | 3.40 Comm | 0.018584 | 0.018584 | 0.018584 | 0.0 | 3.86 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.04 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.19 Other | | 0.05965 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 231322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231322 -516.57162 -516.57162 -131.97547 -347.46823 -166.74532 118.28714 -516.57162 0 231400 -516.57168 -516.57168 -1.1398932 -3.5030995 0.81661968 -0.73319985 -516.57168 0 231500 -516.57169 -516.57169 -0.17253985 -0.87136778 0.049015102 0.30473314 -516.57169 0 231600 -516.57169 -516.57169 -0.098565609 -0.079256465 -0.2682719 0.051831536 -516.57169 0 231700 -516.57169 -516.57169 0.059283404 0.049827263 0.080375815 0.047647133 -516.57169 0 231800 -516.57169 -516.57169 8.9159858e-06 5.168273e-05 -0.00024254923 0.00021761446 -516.57169 0 231801 -516.57169 -516.57169 -5.2802564e-05 1.4120695e-05 -8.4694272e-05 -8.7834115e-05 -516.57169 0 Loop time of 0.290016 on 1 procs for 479 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 = -516.571620114 -516.571685431 -516.571685431 Force two-norm initial, final = 0.322226 1.4547e-07 Force max component initial, final = 0.276223 6.98156e-08 Final line search alpha, max atom move = 1 6.98156e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23399 | 0.23399 | 0.23399 | 0.0 | 80.68 Neigh | 0.0066915 | 0.0066915 | 0.0066915 | 0.0 | 2.31 Comm | 0.011268 | 0.011268 | 0.011268 | 0.0 | 3.89 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.18 Other | | 0.03744 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 231801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231801 -516.59089 -516.59089 -194.49264 -349.12877 -142.51945 -91.829708 -516.59089 0 231900 -516.59092 -516.59092 -0.066095162 -0.36320802 -0.15496345 0.31988599 -516.59092 0 232000 -516.59092 -516.59092 -0.083389992 0.0013673295 -0.18180766 -0.069729641 -516.59092 0 232100 -516.59092 -516.59092 -0.012493801 -0.027405918 -0.0010077775 -0.0090677059 -516.59092 0 232121 -516.59092 -516.59092 0.00115202 -0.018326732 0.012477348 0.0093054437 -516.59092 0 Loop time of 0.183002 on 1 procs for 320 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 = -516.590886134 -516.590919417 -516.590919417 Force two-norm initial, final = 0.309122 2.19687e-05 Force max component initial, final = 0.277526 1.45681e-05 Final line search alpha, max atom move = 1 1.45681e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15121 | 0.15121 | 0.15121 | 0.0 | 82.63 Neigh | 0.001466 | 0.001466 | 0.001466 | 0.0 | 0.80 Comm | 0.0069103 | 0.0069103 | 0.0069103 | 0.0 | 3.78 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.18 Other | | 0.02303 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 232121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232121 -516.60095 -516.60095 -144.83347 -237.0199 -86.44573 -111.03478 -516.60095 0 232200 -516.60099 -516.60099 0.24580827 2.2159791 -4.1252746 2.6467203 -516.60099 0 232300 -516.60099 -516.60099 -0.70501856 -0.5157474 -0.94582361 -0.65348468 -516.60099 0 232400 -516.60099 -516.60099 0.024290139 0.24228875 -0.24289438 0.073476046 -516.60099 0 232500 -516.60099 -516.60099 -0.1438625 -0.13499119 -0.085259992 -0.21133631 -516.60099 0 232600 -516.60099 -516.60099 -5.4771808e-05 -0.00092472753 0.00029905262 0.00046135949 -516.60099 0 232700 -516.60099 -516.60099 -2.8566876e-07 7.4700449e-07 -1.4610533e-07 -1.4579054e-06 -516.60099 0 232800 -516.60099 -516.60099 -3.1875875e-07 -1.6250765e-07 -1.0220302e-06 2.2826163e-07 -516.60099 0 232861 -516.60099 -516.60099 -6.3765045e-09 -9.7374026e-09 -4.2307999e-09 -5.1613108e-09 -516.60099 0 Loop time of 0.436858 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.600950683 -516.600987787 -516.600987787 Force two-norm initial, final = 0.220557 1.02014e-11 Force max component initial, final = 0.18839 7.73946e-12 Final line search alpha, max atom move = 1 7.73946e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35724 | 0.35724 | 0.35724 | 0.0 | 81.77 Neigh | 0.006247 | 0.006247 | 0.006247 | 0.0 | 1.43 Comm | 0.016886 | 0.016886 | 0.016886 | 0.0 | 3.87 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.18 Other | | 0.05556 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232861 -516.60202 -516.60202 -16.661604 -27.219795 -9.6244977 -13.140519 -516.60202 0 232900 -516.60202 -516.60202 1.2548989 1.4182657 1.1359224 1.2105085 -516.60202 0 233000 -516.60202 -516.60202 0.0026397125 0.0090871684 -0.0073197586 0.0061517277 -516.60202 0 233100 -516.60202 -516.60202 0.0052115341 0.012416113 0.00088047275 0.0023380168 -516.60202 0 233200 -516.60202 -516.60202 0.0004792186 0.00072268606 0.00045658053 0.00025838921 -516.60202 0 233300 -516.60202 -516.60202 -1.3463362e-08 -1.4481786e-09 1.1780139e-08 -5.0722047e-08 -516.60202 0 233369 -516.60202 -516.60202 1.0658478e-08 3.9624527e-08 4.6613944e-10 -8.1152312e-09 -516.60202 0 Loop time of 0.277178 on 1 procs for 508 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.602022488 -516.602023004 -516.602023004 Force two-norm initial, final = 0.0253905 3.68367e-11 Force max component initial, final = 0.0216333 3.14921e-11 Final line search alpha, max atom move = 1 3.14921e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22946 | 0.22946 | 0.22946 | 0.0 | 82.78 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.28 Comm | 0.010605 | 0.010605 | 0.010605 | 0.0 | 3.83 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.19 Other | | 0.03573 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 233369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233369 -516.59422 -516.59422 115.74751 189.36914 68.588437 89.284953 -516.59422 0 233400 -516.59424 -516.59424 -1.2800149 -3.2625077 0.57491965 -1.1524568 -516.59424 0 233500 -516.59425 -516.59425 0.091379893 0.3695066 0.0468854 -0.14225232 -516.59425 0 233600 -516.59425 -516.59425 0.23054664 0.12027637 0.18737791 0.38398563 -516.59425 0 233700 -516.59425 -516.59425 -0.0067968173 -0.041440425 0.0841034 -0.063053427 -516.59425 0 233800 -516.59425 -516.59425 -0.0041876359 -0.0037259641 -0.0051948206 -0.0036421228 -516.59425 0 233900 -516.59425 -516.59425 -1.1899499e-07 1.6128251e-07 -1.756701e-07 -3.4259738e-07 -516.59425 0 234000 -516.59425 -516.59425 4.2860159e-08 6.8841107e-08 4.3932433e-08 1.5806936e-08 -516.59425 0 234004 -516.59425 -516.59425 2.181625e-09 2.8004531e-09 9.9250467e-09 -6.1806247e-09 -516.59425 0 Loop time of 0.365133 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 = -516.59422242 -516.594246257 -516.594246257 Force two-norm initial, final = 0.176283 1.21848e-11 Force max component initial, final = 0.150502 7.88848e-12 Final line search alpha, max atom move = 1 7.88848e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30206 | 0.30206 | 0.30206 | 0.0 | 82.72 Neigh | 0.0016541 | 0.0016541 | 0.0016541 | 0.0 | 0.45 Comm | 0.013585 | 0.013585 | 0.013585 | 0.0 | 3.72 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.04 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.18 Other | | 0.04702 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 234004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234004 -516.57693 -516.57693 196.53729 338.03835 133.06684 118.50667 -516.57693 0 234100 -516.57698 -516.57698 1.5226408 0.66356011 4.6359862 -0.73162403 -516.57698 0 234200 -516.57698 -516.57698 -0.018894958 -0.077443021 0.19286656 -0.17210841 -516.57698 0 234300 -516.57698 -516.57698 0.00053136507 -0.0017793347 0.0063107667 -0.0029373368 -516.57698 0 234400 -516.57698 -516.57698 6.8431117e-07 1.9824668e-06 -4.9516913e-07 5.6563584e-07 -516.57698 0 234442 -516.57698 -516.57698 1.1850603e-08 -2.7092571e-09 2.2880008e-08 1.5381059e-08 -516.57698 0 Loop time of 0.273313 on 1 procs for 438 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.576930644 -516.576978836 -516.576978836 Force two-norm initial, final = 0.304841 5.28269e-11 Force max component initial, final = 0.268675 1.8187e-11 Final line search alpha, max atom move = 1 1.8187e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21559 | 0.21559 | 0.21559 | 0.0 | 78.88 Neigh | 0.0039351 | 0.0039351 | 0.0039351 | 0.0 | 1.44 Comm | 0.010283 | 0.010283 | 0.010283 | 0.0 | 3.76 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.20 Other | | 0.04286 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 234442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234442 -516.55396 -516.55396 148.97128 346.87195 161.50256 -61.460675 -516.55396 0 234500 -516.554 -516.554 1.497923 1.409225 1.7100954 1.3744485 -516.554 0 234600 -516.554 -516.554 0.63118745 0.90742528 0.64277467 0.34336241 -516.554 0 234700 -516.554 -516.554 0.010903288 -0.029011674 0.052182415 0.009539125 -516.554 0 234800 -516.554 -516.554 0.082744179 0.12315645 0.050750751 0.074325342 -516.554 0 234900 -516.554 -516.554 1.6103914e-05 4.8921869e-05 9.0380578e-06 -9.6481858e-06 -516.554 0 235000 -516.554 -516.554 6.0173871e-09 -3.9531781e-08 5.0340429e-08 7.2435134e-09 -516.554 0 235100 -516.554 -516.554 -1.4465382e-08 -6.0632331e-09 -2.1691779e-08 -1.5641134e-08 -516.554 0 235117 -516.554 -516.554 -4.5045994e-09 -1.4164456e-09 -8.1811505e-09 -3.916202e-09 -516.554 0 Loop time of 0.377665 on 1 procs for 675 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.553963741 -516.553995551 -516.553995551 Force two-norm initial, final = 0.308646 9.06582e-12 Force max component initial, final = 0.275726 6.50348e-12 Final line search alpha, max atom move = 1 6.50348e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31186 | 0.31186 | 0.31186 | 0.0 | 82.58 Neigh | 0.001945 | 0.001945 | 0.001945 | 0.0 | 0.52 Comm | 0.014177 | 0.014177 | 0.014177 | 0.0 | 3.75 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.19 Other | | 0.04885 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 235117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235117 -516.53185 -516.53185 103.58634 384.61184 183.31229 -257.16511 -516.53185 0 235200 -516.53211 -516.53211 -0.6300416 -1.7735346 -2.1526888 2.0360986 -516.53211 0 235300 -516.53211 -516.53211 0.44742795 -0.10814959 0.10680949 1.343624 -516.53211 0 235400 -516.53211 -516.53211 0.0034824474 0.094763789 0.11305471 -0.19737115 -516.53211 0 235500 -516.53211 -516.53211 0.072032637 0.03527005 0.1101436 0.070684262 -516.53211 0 235600 -516.53211 -516.53211 0.001189467 0.000620599 0.00013969102 0.0028081111 -516.53211 0 235700 -516.53211 -516.53211 -1.2000569e-05 1.0166801e-05 -2.7962921e-05 -1.8205586e-05 -516.53211 0 235800 -516.53211 -516.53211 8.4261616e-07 -3.2637406e-07 1.4900878e-06 1.3641347e-06 -516.53211 0 235844 -516.53211 -516.53211 -2.0990473e-08 -2.8187165e-08 -2.2098928e-08 -1.2685327e-08 -516.53211 0 Loop time of 0.41795 on 1 procs for 727 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 = -516.531848193 -516.532112811 -516.532112811 Force two-norm initial, final = 0.401439 2.31425e-10 Force max component initial, final = 0.305747 5.87858e-11 Final line search alpha, max atom move = 1 5.87858e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33829 | 0.33829 | 0.33829 | 0.0 | 80.94 Neigh | 0.007329 | 0.007329 | 0.007329 | 0.0 | 1.75 Comm | 0.016016 | 0.016016 | 0.016016 | 0.0 | 3.83 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.17 Other | | 0.05546 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 235844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235844 -516.5175 -516.5175 73.080681 464.86262 202.61076 -448.23133 -516.5175 0 235900 -516.51829 -516.51829 -20.013844 -53.986121 -7.4322903 1.3768778 -516.51829 0 236000 -516.51832 -516.51832 -4.6701231 -1.6682425 -6.0333927 -6.3087341 -516.51832 0 236100 -516.51832 -516.51832 0.034039403 -0.59519084 0.081796016 0.61551303 -516.51832 0 236200 -516.51832 -516.51832 0.017778226 0.010435988 0.010810916 0.032087774 -516.51832 0 236300 -516.51832 -516.51832 0.011654022 -0.00090229652 0.0012140861 0.034650277 -516.51832 0 236400 -516.51832 -516.51832 -0.015584593 -0.0078107512 -0.0091967046 -0.029746323 -516.51832 0 236500 -516.51832 -516.51832 -0.0073927006 -0.0028750336 -0.0037147035 -0.015588365 -516.51832 0 236600 -516.51832 -516.51832 -0.016571954 -0.0092026709 -0.010511524 -0.030001666 -516.51832 0 236700 -516.51832 -516.51832 -0.0072334734 -0.0027256027 -0.0035797684 -0.015395049 -516.51832 0 236800 -516.51832 -516.51832 -0.01537755 -0.0076492616 -0.0090358216 -0.029447566 -516.51832 0 236900 -516.51832 -516.51832 -0.015904588 -0.0083830499 -0.0097312274 -0.029599488 -516.51832 0 237000 -516.51832 -516.51832 -0.015305889 -0.0075970719 -0.0089891208 -0.029331475 -516.51832 0 237100 -516.51832 -516.51832 -0.015866378 -0.0083515257 -0.0096962037 -0.029551404 -516.51832 0 237200 -516.51832 -516.51832 -0.015276144 -0.0075736146 -0.0089637927 -0.029291025 -516.51832 0 237300 -516.51832 -516.51832 -0.015264669 -0.0075639586 -0.0089543821 -0.029275666 -516.51832 0 237400 -516.51832 -516.51832 -0.015254555 -0.0075558061 -0.0089459038 -0.029261954 -516.51832 0 237500 -516.51832 -516.51832 -0.015246412 -0.0075490678 -0.0089388916 -0.029251275 -516.51832 0 237600 -516.51832 -516.51832 -0.015239725 -0.0075433816 -0.008933008 -0.029242786 -516.51832 0 237700 -516.51832 -516.51832 -0.015234143 -0.007538515 -0.0089279991 -0.029235916 -516.51832 0 237800 -516.51832 -516.51832 -0.015229419 -0.0075343039 -0.0089236832 -0.029230271 -516.51832 0 237900 -516.51832 -516.51832 0.015339497 0.0075867906 0.0089866412 0.029445059 -516.51832 0 238000 -516.51832 -516.51832 0.015334713 0.0075829087 0.0089825783 0.029438652 -516.51832 0 238100 -516.51832 -516.51832 -0.015217426 -0.0075237435 -0.0089128293 -0.029215704 -516.51832 0 238200 -516.51832 -516.51832 0.015327598 0.0075767369 0.0089762105 0.029429848 -516.51832 0 238300 -516.51832 -516.51832 -0.015211514 -0.0075184201 -0.0089073806 -0.029208742 -516.51832 0 238400 -516.51832 -516.51832 -0.015208923 -0.0075160953 -0.008905 -0.029205675 -516.51832 0 238500 -516.51832 -516.51832 -0.015205824 -0.0075136239 -0.0089024031 -0.029201444 -516.51832 0 238600 -516.51832 -516.51832 -0.015205413 -0.0075127199 -0.0089039761 -0.029199542 -516.51832 0 238700 -516.51832 -516.51832 -0.015200608 -0.0075093821 -0.0088979692 -0.029194473 -516.51832 0 238800 -516.51832 -516.51832 -0.015200988 -0.0075089732 -0.0089000944 -0.029193896 -516.51832 0 238900 -516.51832 -516.51832 -0.015196784 -0.0075060345 -0.0088945236 -0.029189793 -516.51832 0 239000 -516.51832 -516.51832 -0.015204255 -0.0075216587 -0.0089179004 -0.029173206 -516.51832 0 239100 -516.51832 -516.51832 -0.015193722 -0.0075032321 -0.0088916665 -0.029186268 -516.51832 0 239200 -516.51832 -516.51832 -0.0091064272 -0.0069957613 -0.0073712886 -0.012952232 -516.51832 0 239300 -516.51832 -516.51832 -0.015193816 -0.0075022645 -0.0088932815 -0.029185902 -516.51832 0 239400 -516.51832 -516.51832 -0.015190145 -0.0074997466 -0.0088882089 -0.02918248 -516.51832 0 239500 -516.51832 -516.51832 -0.015189256 -0.0074988215 -0.008887234 -0.029181713 -516.51832 0 239600 -516.51832 -516.51832 -0.015188374 -0.0074978983 -0.0088863144 -0.029180909 -516.51832 0 239700 -516.51832 -516.51832 -0.015187471 -0.0074969624 -0.0088854339 -0.029180016 -516.51832 0 239800 -516.51832 -516.51832 -0.014838118 -0.007118422 -0.0085386509 -0.028857282 -516.51832 0 239900 -516.51832 -516.51832 -0.015186296 -0.0074955288 -0.0088839839 -0.029179376 -516.51832 0 240000 -516.51832 -516.51832 -0.015194718 -0.0075118016 -0.0089080607 -0.029164293 -516.51832 0 240100 -516.51832 -516.51832 -0.015184916 -0.007494046 -0.0088825136 -0.029178188 -516.51832 0 240200 -516.51832 -516.51832 -0.015184498 -0.007493456 -0.0088819508 -0.029178087 -516.51832 0 240300 -516.51832 -516.51832 -0.015184006 -0.0074928469 -0.0088813603 -0.02917781 -516.51832 0 240400 -516.51832 -516.51832 -0.015183435 -0.0074922149 -0.008880736 -0.029177354 -516.51832 0 240500 -516.51832 -516.51832 -0.01518275 -0.0074914238 -0.0088801616 -0.029176664 -516.51832 0 240600 -516.51832 -516.51832 -0.015182778 -0.0074912168 -0.0088797956 -0.029177323 -516.51832 0 240700 -516.51832 -516.51832 -0.015181826 -0.0074899203 -0.0088792423 -0.029176315 -516.51832 0 240800 -516.51832 -516.51832 -0.01518176 -0.0074900969 -0.008878687 -0.029176495 -516.51832 0 240844 -516.51832 -516.51832 -0.015181966 -0.007490059 -0.0088786943 -0.029177144 -516.51832 0 Loop time of 3.01772 on 1 procs for 5000 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -516.517496694 -516.518315499 -516.518315497 Force two-norm initial, final = 0.550382 2.51176e-05 Force max component initial, final = 0.369551 2.31988e-05 Final line search alpha, max atom move = 1 2.31988e-05 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5019 | 2.5019 | 2.5019 | 0.0 | 82.91 Neigh | 0.018329 | 0.018329 | 0.018329 | 0.0 | 0.61 Comm | 0.1092 | 0.1092 | 0.1092 | 0.0 | 3.62 Output | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.03 Modify | 0.0050292 | 0.0050292 | 0.0050292 | 0.0 | 0.17 Other | | 0.3823 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 240844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240844 -516.51766 -516.51766 70.433301 592.3238 231.41435 -612.43825 -516.51766 0 240900 -516.51921 -516.51921 -7.2240285 -5.6460391 1.4670381 -17.493085 -516.51921 0 241000 -516.5193 -516.5193 1.7517095 2.0839101 1.8975422 1.2736763 -516.5193 0 241100 -516.5193 -516.5193 3.9946533 5.0574797 6.069186 0.85729427 -516.5193 0 241200 -516.5193 -516.5193 -0.29200187 -0.15261825 -0.55637541 -0.16701193 -516.5193 0 241300 -516.5193 -516.5193 -0.00061781579 0.0038845978 -0.002084577 -0.0036534681 -516.5193 0 241308 -516.5193 -516.5193 -0.00044710133 -0.0045915836 -0.005080692 0.0083309716 -516.5193 0 Loop time of 0.310438 on 1 procs for 464 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.517656772 -516.519304312 -516.519304312 Force two-norm initial, final = 0.71925 8.80621e-06 Force max component initial, final = 0.486853 6.624e-06 Final line search alpha, max atom move = 1 6.624e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24012 | 0.24012 | 0.24012 | 0.0 | 77.35 Neigh | 0.021862 | 0.021862 | 0.021862 | 0.0 | 7.04 Comm | 0.012074 | 0.012074 | 0.012074 | 0.0 | 3.89 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.16 Other | | 0.03577 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 241308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241308 -516.53726 -516.53726 33.205159 661.42837 228.20248 -790.01537 -516.53726 0 241400 -516.53999 -516.53999 -22.081603 -34.165721 -17.079056 -15.000034 -516.53999 0 241500 -516.54003 -516.54003 -0.63086883 -0.76475194 -0.40498119 -0.72287337 -516.54003 0 241600 -516.54003 -516.54003 0.0124117 0.23788017 0.024243294 -0.22488836 -516.54003 0 241700 -516.54003 -516.54003 0.09694503 0.046966493 0.11665244 0.12721616 -516.54003 0 241800 -516.54003 -516.54003 0.00010932569 0.00011330744 8.4125462e-05 0.00013054418 -516.54003 0 241855 -516.54003 -516.54003 -1.1117867e-06 -1.6900073e-06 -1.7986265e-06 1.5327358e-07 -516.54003 0 Loop time of 0.344671 on 1 procs for 547 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 = -516.537255565 -516.540028932 -516.540028932 Force two-norm initial, final = 0.862909 2.56125e-09 Force max component initial, final = 0.627964 1.42943e-09 Final line search alpha, max atom move = 1 1.42943e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26418 | 0.26418 | 0.26418 | 0.0 | 76.65 Neigh | 0.027009 | 0.027009 | 0.027009 | 0.0 | 7.84 Comm | 0.01356 | 0.01356 | 0.01356 | 0.0 | 3.93 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.18 Other | | 0.03921 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241855 -516.57362 -516.57362 124.83749 929.06972 182.32408 -736.88134 -516.57362 0 241900 -516.57592 -516.57592 -9.9250943 -13.231934 -7.4059718 -9.1373772 -516.57592 0 242000 -516.57608 -516.57608 23.94103 37.007116 23.631281 11.184692 -516.57608 0 242100 -516.57608 -516.57608 0.048539778 0.055744949 -0.062239184 0.15211357 -516.57608 0 242200 -516.57608 -516.57608 -0.06479202 0.18639388 -0.11841389 -0.26235605 -516.57608 0 242300 -516.57608 -516.57608 -0.0010962386 -0.0014852059 -0.00071635548 -0.0010871543 -516.57608 0 242400 -516.57608 -516.57608 -0.0001095444 -0.00015116343 -4.5937647e-05 -0.00013153213 -516.57608 0 242500 -516.57608 -516.57608 -1.4171025e-06 -1.7743697e-07 -2.8403999e-06 -1.2334706e-06 -516.57608 0 242582 -516.57608 -516.57608 4.6927932e-10 -2.2834065e-08 -1.6859167e-08 4.110107e-08 -516.57608 0 Loop time of 0.430774 on 1 procs for 727 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 = -516.573615352 -516.576079724 -516.576079724 Force two-norm initial, final = 0.972343 8.08327e-11 Force max component initial, final = 0.738395 3.26759e-11 Final line search alpha, max atom move = 1 3.26759e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34737 | 0.34737 | 0.34737 | 0.0 | 80.64 Neigh | 0.015396 | 0.015396 | 0.015396 | 0.0 | 3.57 Comm | 0.016007 | 0.016007 | 0.016007 | 0.0 | 3.72 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.17 Other | | 0.05113 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 242582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242582 -516.61528 -516.61528 147.50836 978.9956 172.35986 -708.8304 -516.61528 0 242600 -516.61732 -516.61732 24.073311 10.47715 24.988167 36.754615 -516.61732 0 242700 -516.61766 -516.61766 -7.7996185 6.719218 -30.321373 0.20329926 -516.61766 0 242800 -516.61766 -516.61766 0.55180252 -1.577433 0.4387057 2.7941348 -516.61766 0 242900 -516.61766 -516.61766 0.010742962 -0.029995461 -0.0091328042 0.071357152 -516.61766 0 243000 -516.61766 -516.61766 -2.9868137e-07 6.3602097e-06 -0.00013621502 0.00012895877 -516.61766 0 243047 -516.61766 -516.61766 7.3366254e-06 6.6214623e-06 8.8502443e-06 6.5381695e-06 -516.61766 0 Loop time of 0.351864 on 1 procs for 465 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.615281398 -516.617664878 -516.617664878 Force two-norm initial, final = 0.987602 1.022e-08 Force max component initial, final = 0.778032 7.03336e-09 Final line search alpha, max atom move = 1 7.03336e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28207 | 0.28207 | 0.28207 | 0.0 | 80.16 Neigh | 0.021932 | 0.021932 | 0.021932 | 0.0 | 6.23 Comm | 0.011796 | 0.011796 | 0.011796 | 0.0 | 3.35 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.14 Other | | 0.03547 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243047 -516.66137 -516.66137 24.210084 694.49452 159.32365 -781.18792 -516.66137 0 243100 -516.66413 -516.66413 35.07807 -19.637202 66.863514 58.007897 -516.66413 0 243200 -516.66428 -516.66428 -2.9145354 -9.0161792 -2.1537477 2.4263208 -516.66428 0 243300 -516.66429 -516.66429 0.14605382 -0.84655604 0.91885106 0.36586642 -516.66429 0 243400 -516.66429 -516.66429 0.012107407 0.066635899 -0.050865462 0.020551784 -516.66429 0 243500 -516.66429 -516.66429 -0.00070309934 0.0021208418 -0.0082654185 0.0040352787 -516.66429 0 243600 -516.66429 -516.66429 -2.9256442e-06 -2.3544283e-06 -1.0643091e-05 4.2205863e-06 -516.66429 0 243700 -516.66429 -516.66429 -3.5806297e-06 -1.4733421e-06 -4.284009e-06 -4.9845381e-06 -516.66429 0 243742 -516.66429 -516.66429 -5.4393479e-07 -1.0779333e-06 -3.3313197e-08 -5.2055792e-07 -516.66429 0 Loop time of 0.492443 on 1 procs for 695 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.661373378 -516.664286403 -516.664286403 Force two-norm initial, final = 0.864497 9.6288e-10 Force max component initial, final = 0.620803 8.56298e-10 Final line search alpha, max atom move = 1 8.56298e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38558 | 0.38558 | 0.38558 | 0.0 | 78.30 Neigh | 0.026258 | 0.026258 | 0.026258 | 0.0 | 5.33 Comm | 0.019314 | 0.019314 | 0.019314 | 0.0 | 3.92 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.15 Other | | 0.06042 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 95 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 : 243742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243742 -516.7136 -516.7136 -219.04548 229.3375 62.911019 -949.38496 -516.7136 0 243800 -516.71774 -516.71774 -47.716385 -115.56048 -46.855374 19.266701 -516.71774 0 243900 -516.7179 -516.7179 1.1604354 -3.8408412 3.3279005 3.994247 -516.7179 0 244000 -516.7179 -516.7179 3.3809626 2.3684825 2.6753497 5.0990555 -516.7179 0 244100 -516.7179 -516.7179 -3.2805732 -7.4441189 -1.5417266 -0.85587389 -516.7179 0 244200 -516.7179 -516.7179 -0.55696817 -0.033388099 -0.33888246 -1.298634 -516.7179 0 244300 -516.7179 -516.7179 -0.37138402 -0.094682555 -0.94800272 -0.0714668 -516.7179 0 244400 -516.7179 -516.7179 -0.17872081 -0.10304263 -0.38481975 -0.048300039 -516.7179 0 244500 -516.7179 -516.7179 -0.58274382 -0.73324274 -0.27555285 -0.73943586 -516.7179 0 244600 -516.7179 -516.7179 0.0040129936 0.016157918 -0.013532094 0.0094131564 -516.7179 0 244700 -516.7179 -516.7179 -0.0001265209 -0.0017652469 0.0032536019 -0.0018679176 -516.7179 0 244711 -516.7179 -516.7179 6.6603649e-05 -0.0013254598 0.0036346915 -0.0021094208 -516.7179 0 Loop time of 0.57936 on 1 procs for 969 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 = -516.713603181 -516.717904836 -516.717904836 Force two-norm initial, final = 0.816065 3.59365e-06 Force max component initial, final = 0.754365 2.88713e-06 Final line search alpha, max atom move = 1 2.88713e-06 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44335 | 0.44335 | 0.44335 | 0.0 | 76.52 Neigh | 0.036023 | 0.036023 | 0.036023 | 0.0 | 6.22 Comm | 0.024135 | 0.024135 | 0.024135 | 0.0 | 4.17 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.18 Other | | 0.07464 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 244711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244711 -516.77255 -516.77255 -529.00366 -367.96481 -48.323896 -1170.7223 -516.77255 0 244800 -516.77885 -516.77885 -11.122633 -18.397812 -26.227349 11.257264 -516.77885 0 244900 -516.77894 -516.77894 -0.91855908 -0.96221148 -1.1212005 -0.67226532 -516.77894 0 245000 -516.77894 -516.77894 0.015467259 -0.054121453 0.1701937 -0.069670471 -516.77894 0 245100 -516.77894 -516.77894 0.040966483 0.042686314 0.030183352 0.050029785 -516.77894 0 245200 -516.77894 -516.77894 0.0057960325 0.029156224 -0.010447397 -0.0013207296 -516.77894 0 245201 -516.77894 -516.77894 -0.0095147657 -0.014842493 -0.0060653461 -0.0076364578 -516.77894 0 Loop time of 0.295759 on 1 procs for 490 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 = -516.772553986 -516.778944949 -516.778944949 Force two-norm initial, final = 1.02177 2.06521e-05 Force max component initial, final = 0.929952 1.17851e-05 Final line search alpha, max atom move = 1 1.17851e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22038 | 0.22038 | 0.22038 | 0.0 | 74.52 Neigh | 0.026903 | 0.026903 | 0.026903 | 0.0 | 9.10 Comm | 0.012346 | 0.012346 | 0.012346 | 0.0 | 4.17 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.16 Other | | 0.03556 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 245201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245201 -516.83755 -516.83755 -658.2045 -756.49677 -57.203958 -1160.9128 -516.83755 0 245300 -516.8429 -516.8429 -20.709371 -30.496528 -17.014208 -14.617378 -516.8429 0 245400 -516.84294 -516.84294 2.17883 -4.5366381 9.5286424 1.5444858 -516.84294 0 245500 -516.84294 -516.84294 -0.63054079 -2.9578606 0.63810988 0.42812834 -516.84294 0 245600 -516.84294 -516.84294 -0.020190489 0.21325599 -0.10848151 -0.16534595 -516.84294 0 245700 -516.84294 -516.84294 0.017675106 0.0097050879 0.025556381 0.01776385 -516.84294 0 245800 -516.84294 -516.84294 0.00010097308 0.00018828845 0.00011359073 1.0400698e-06 -516.84294 0 245859 -516.84294 -516.84294 -5.9860119e-06 -5.7773161e-06 -4.7981909e-06 -7.3825288e-06 -516.84294 0 Loop time of 0.398023 on 1 procs for 658 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 = -516.837553479 -516.842942714 -516.842942714 Force two-norm initial, final = 1.14071 1.43277e-08 Force max component initial, final = 0.9217 5.86055e-09 Final line search alpha, max atom move = 1 5.86055e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29661 | 0.29661 | 0.29661 | 0.0 | 74.52 Neigh | 0.026659 | 0.026659 | 0.026659 | 0.0 | 6.70 Comm | 0.01598 | 0.01598 | 0.01598 | 0.0 | 4.01 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.17 Other | | 0.058 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 245859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245859 -516.8922 -516.8922 -449.25415 -619.86825 70.881488 -798.77568 -516.8922 0 245900 -516.89424 -516.89424 20.054453 8.7764873 42.531643 8.8552282 -516.89424 0 246000 -516.89441 -516.89441 0.82487031 4.7342583 -1.193708 -1.0659393 -516.89441 0 246100 -516.89441 -516.89441 1.5307888 3.4429148 2.7350758 -1.5856242 -516.89441 0 246200 -516.89441 -516.89441 -0.34974152 -1.1694871 -0.46583348 0.58609607 -516.89441 0 246300 -516.89441 -516.89441 0.041651107 0.040168719 0.042299439 0.042485163 -516.89441 0 246400 -516.89441 -516.89441 0.022409991 0.013591022 0.044370547 0.0092684029 -516.89441 0 246500 -516.89441 -516.89441 0.011641214 0.014603443 0.0041371178 0.016183082 -516.89441 0 246600 -516.89441 -516.89441 -6.1722911e-05 -0.00010786056 -0.0001042553 2.6947134e-05 -516.89441 0 246700 -516.89441 -516.89441 5.5160452e-08 7.8393594e-08 3.847708e-08 4.8610682e-08 -516.89441 0 246710 -516.89441 -516.89441 1.2012247e-09 -3.4207566e-09 -5.1378086e-09 1.2162239e-08 -516.89441 0 Loop time of 0.476123 on 1 procs for 851 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 = -516.892198888 -516.894410904 -516.894410904 Force two-norm initial, final = 0.82833 2.157e-11 Force max component initial, final = 0.633877 9.65075e-12 Final line search alpha, max atom move = 1 9.65075e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37994 | 0.37994 | 0.37994 | 0.0 | 79.80 Neigh | 0.016435 | 0.016435 | 0.016435 | 0.0 | 3.45 Comm | 0.018845 | 0.018845 | 0.018845 | 0.0 | 3.96 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.18 Other | | 0.05991 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 246710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246710 -516.91911 -516.91911 -234.85375 -524.41403 241.56186 -421.70907 -516.91911 0 246800 -516.91965 -516.91965 0.96879152 3.5516516 15.994348 -16.639625 -516.91965 0 246900 -516.91966 -516.91966 0.33900696 1.6047426 -0.55808047 -0.029641242 -516.91966 0 247000 -516.91966 -516.91966 0.57604075 0.050091948 1.1832551 0.49477524 -516.91966 0 247100 -516.91966 -516.91966 -0.079396315 0.21649358 -0.18081377 -0.27386876 -516.91966 0 247200 -516.91966 -516.91966 -0.00047852626 0.0024456279 -0.0023034936 -0.0015777131 -516.91966 0 247297 -516.91966 -516.91966 1.2970941e-05 5.4797896e-06 1.3661309e-05 1.9771724e-05 -516.91966 0 Loop time of 0.3287 on 1 procs for 587 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 = -516.91910708 -516.919655439 -516.919655439 Force two-norm initial, final = 0.574952 2.04967e-08 Force max component initial, final = 0.416031 1.56849e-08 Final line search alpha, max atom move = 1 1.56849e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26356 | 0.26356 | 0.26356 | 0.0 | 80.18 Neigh | 0.012696 | 0.012696 | 0.012696 | 0.0 | 3.86 Comm | 0.012589 | 0.012589 | 0.012589 | 0.0 | 3.83 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.16 Other | | 0.03923 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 247297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247297 -516.9102 -516.9102 -227.18296 -764.01747 270.95046 -188.48188 -516.9102 0 247300 -516.91031 -516.91031 -18.841317 -9.3733705 -26.085018 -21.065564 -516.91031 0 247400 -516.91038 -516.91038 -0.44033261 -0.68677609 0.90980302 -1.5440248 -516.91038 0 247500 -516.91038 -516.91038 -0.0041189 -0.12378814 0.058005325 0.053426113 -516.91038 0 247600 -516.91038 -516.91038 0.01661286 0.076980866 0.033798326 -0.060940612 -516.91038 0 247700 -516.91038 -516.91038 0.005096823 -0.034761943 0.031160175 0.018892237 -516.91038 0 247800 -516.91038 -516.91038 9.0458753e-06 0.0013903276 -1.6164845e-05 -0.0013470252 -516.91038 0 247900 -516.91038 -516.91038 2.9307893e-07 -2.4738935e-06 -1.8522615e-06 5.2053917e-06 -516.91038 0 247930 -516.91038 -516.91038 1.0278962e-06 -8.7874167e-06 7.0620108e-06 4.8090947e-06 -516.91038 0 Loop time of 0.373747 on 1 procs for 633 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 = -516.910201227 -516.910378576 -516.910378576 Force two-norm initial, final = 0.660914 1.19345e-08 Force max component initial, final = 0.606028 6.97143e-09 Final line search alpha, max atom move = 1 6.97143e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30799 | 0.30799 | 0.30799 | 0.0 | 82.41 Neigh | 0.006367 | 0.006367 | 0.006367 | 0.0 | 1.70 Comm | 0.013628 | 0.013628 | 0.013628 | 0.0 | 3.65 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.17 Other | | 0.045 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 247930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247930 -516.83847 -516.83847 353.86557 173.05644 82.982734 805.55755 -516.83847 0 248000 -516.8406 -516.8406 38.760175 46.098761 42.133234 28.04853 -516.8406 0 248100 -516.84066 -516.84066 2.5963107 5.4281986 3.0967821 -0.73604857 -516.84066 0 248200 -516.84066 -516.84066 0.33383481 -0.040519621 0.68796325 0.3540608 -516.84066 0 248300 -516.84066 -516.84066 -0.75416729 -0.87004304 -0.66463504 -0.7278238 -516.84066 0 248400 -516.84066 -516.84066 0.0018514511 -0.00014027581 0.0022031847 0.0034914444 -516.84066 0 248500 -516.84066 -516.84066 0.00027024535 0.00049261371 0.00018817075 0.00012995159 -516.84066 0 248600 -516.84066 -516.84066 8.2045144e-05 4.4209183e-05 9.7370452e-05 0.0001045558 -516.84066 0 248649 -516.84066 -516.84066 -3.427134e-07 -9.5237986e-06 8.9999693e-06 -5.0431092e-07 -516.84066 0 Loop time of 0.436493 on 1 procs for 719 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 = -516.838465733 -516.840661068 -516.840661068 Force two-norm initial, final = 0.687748 1.06765e-08 Force max component initial, final = 0.638897 7.5554e-09 Final line search alpha, max atom move = 1 7.5554e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35087 | 0.35087 | 0.35087 | 0.0 | 80.38 Neigh | 0.015032 | 0.015032 | 0.015032 | 0.0 | 3.44 Comm | 0.015905 | 0.015905 | 0.015905 | 0.0 | 3.64 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.16 Other | | 0.05385 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 56 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 : 248649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248649 -516.79805 -516.79805 -103.52092 -662.29016 199.59152 152.13586 -516.79805 0 248700 -516.79827 -516.79827 1.4772311 1.6699512 -9.6834307 12.445173 -516.79827 0 248800 -516.79828 -516.79828 0.1840417 0.37950056 -0.046188609 0.21881314 -516.79828 0 248900 -516.79828 -516.79828 0.098550832 -0.021371351 0.16810509 0.14891876 -516.79828 0 249000 -516.79828 -516.79828 0.04812657 0.035205252 0.036318629 0.072855828 -516.79828 0 249100 -516.79828 -516.79828 -0.0091135071 -0.017045842 -0.0015587901 -0.0087358894 -516.79828 0 249200 -516.79828 -516.79828 0.013166209 0.0070959298 0.018863687 0.01353901 -516.79828 0 249268 -516.79828 -516.79828 0.0015378315 0.0060760155 -0.0047096971 0.0032471759 -516.79828 0 Loop time of 0.390714 on 1 procs for 619 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.798048249 -516.798278778 -516.798278778 Force two-norm initial, final = 0.564621 8.2156e-06 Force max component initial, final = 0.5254 4.8213e-06 Final line search alpha, max atom move = 1 4.8213e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32872 | 0.32872 | 0.32872 | 0.0 | 84.13 Neigh | 0.002296 | 0.002296 | 0.002296 | 0.0 | 0.59 Comm | 0.013372 | 0.013372 | 0.013372 | 0.0 | 3.42 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.17 Other | | 0.04554 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 249268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249268 -516.73925 -516.73925 40.48133 -490.37804 161.13587 450.68615 -516.73925 0 249300 -516.74013 -516.74013 -26.085435 -86.502451 6.2357467 2.010399 -516.74013 0 249400 -516.74019 -516.74019 -0.78415762 -0.44778797 -1.2343114 -0.67037352 -516.74019 0 249500 -516.7402 -516.7402 0.9277802 0.91910928 0.31574949 1.5484818 -516.7402 0 249600 -516.7402 -516.7402 0.025330802 0.017976377 0.041368862 0.016647166 -516.7402 0 249700 -516.7402 -516.7402 0.013326178 0.017955032 0.0055447771 0.016478725 -516.7402 0 249800 -516.7402 -516.7402 6.9385271e-06 -1.1583244e-05 -1.7622091e-06 3.4161035e-05 -516.7402 0 249900 -516.7402 -516.7402 2.9436912e-07 3.306737e-07 2.4140893e-07 3.1102473e-07 -516.7402 0 249969 -516.7402 -516.7402 -2.3430974e-08 -8.9610226e-10 -5.3314104e-08 -1.6082716e-08 -516.7402 0 Loop time of 0.412407 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.739245188 -516.740195427 -516.740195427 Force two-norm initial, final = 0.55798 4.4518e-11 Force max component initial, final = 0.389009 4.22925e-11 Final line search alpha, max atom move = 1 4.22925e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33214 | 0.33214 | 0.33214 | 0.0 | 80.54 Neigh | 0.011692 | 0.011692 | 0.011692 | 0.0 | 2.84 Comm | 0.015824 | 0.015824 | 0.015824 | 0.0 | 3.84 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.04 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.17 Other | | 0.05186 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 39 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249969 -516.67516 -516.67516 131.18905 -360.69592 96.733374 657.5297 -516.67516 0 250000 -516.6769 -516.6769 -20.971287 -10.296758 0.024840964 -52.641944 -516.6769 0 250100 -516.67709 -516.67709 -16.369743 -8.6982106 -22.340806 -18.070211 -516.67709 0 250200 -516.67709 -516.67709 0.20702806 0.97819223 0.80418231 -1.1612904 -516.67709 0 250300 -516.67709 -516.67709 0.67394917 0.62091557 0.82604418 0.57488775 -516.67709 0 250400 -516.67709 -516.67709 0.0052933787 -0.042803469 0.065188774 -0.0065051681 -516.67709 0 250500 -516.67709 -516.67709 0.0024560906 0.002539507 0.0014062195 0.0034225455 -516.67709 0 250600 -516.67709 -516.67709 2.3206057e-05 -6.9323902e-05 7.4943121e-05 6.3998953e-05 -516.67709 0 250700 -516.67709 -516.67709 -3.3405232e-07 -1.2753865e-06 -1.1422224e-06 1.4154519e-06 -516.67709 0 250800 -516.67709 -516.67709 -3.3837371e-08 -3.5917713e-08 -3.2570461e-08 -3.3023938e-08 -516.67709 0 250810 -516.67709 -516.67709 -6.9424841e-08 -7.5341565e-08 -6.7356762e-08 -6.5576195e-08 -516.67709 0 Loop time of 0.485317 on 1 procs for 841 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 = -516.675156736 -516.677090066 -516.677090066 Force two-norm initial, final = 0.625422 9.59202e-11 Force max component initial, final = 0.521657 5.97934e-11 Final line search alpha, max atom move = 1 5.97934e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38423 | 0.38423 | 0.38423 | 0.0 | 79.17 Neigh | 0.021066 | 0.021066 | 0.021066 | 0.0 | 4.34 Comm | 0.019617 | 0.019617 | 0.019617 | 0.0 | 4.04 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.17 Other | | 0.05943 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 250810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250810 -516.6177 -516.6177 239.66658 -142.83806 24.230489 837.60731 -516.6177 0 250900 -516.621 -516.621 -34.309752 -25.258356 -43.195842 -34.475059 -516.621 0 251000 -516.62102 -516.62102 0.18946664 0.80381023 -0.39259007 0.15717976 -516.62102 0 251100 -516.62102 -516.62102 -0.11001859 -0.092064936 -0.14769068 -0.090300148 -516.62102 0 251200 -516.62102 -516.62102 -0.004889187 -0.0046317906 0.0044392686 -0.014475039 -516.62102 0 251300 -516.62102 -516.62102 -5.139027e-06 -4.5051216e-05 -4.8498667e-05 7.8132803e-05 -516.62102 0 251382 -516.62102 -516.62102 -6.2757166e-07 -4.036313e-07 -4.0203214e-07 -1.0770515e-06 -516.62102 0 Loop time of 0.414443 on 1 procs for 572 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 = -516.61769653 -516.621019274 -516.621019274 Force two-norm initial, final = 0.710362 2.19692e-09 Force max component initial, final = 0.664652 8.54622e-10 Final line search alpha, max atom move = 1 8.54622e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30245 | 0.30245 | 0.30245 | 0.0 | 72.98 Neigh | 0.054532 | 0.054532 | 0.054532 | 0.0 | 13.16 Comm | 0.014556 | 0.014556 | 0.014556 | 0.0 | 3.51 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.15 Other | | 0.04221 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 251382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251382 -516.58101 -516.58101 385.31335 178.93376 -47.879984 1024.8863 -516.58101 0 251400 -516.58528 -516.58528 -56.04798 -39.636022 -45.870162 -82.637757 -516.58528 0 251500 -516.58645 -516.58645 9.2071433 3.3231267 17.257417 7.040886 -516.58645 0 251600 -516.58649 -516.58649 0.27999553 1.4516624 0.25680544 -0.8684812 -516.58649 0 251700 -516.58649 -516.58649 0.16554131 -0.28000853 -3.8154582 4.5920907 -516.58649 0 251800 -516.58649 -516.58649 -0.079040529 -0.31198092 -0.13718087 0.21204021 -516.58649 0 251900 -516.58649 -516.58649 -0.021355487 -0.097676333 -0.022522362 0.056132233 -516.58649 0 252000 -516.58649 -516.58649 -0.00054776148 -0.001506517 -0.00030821281 0.0001714454 -516.58649 0 252085 -516.58649 -516.58649 1.3430584e-05 -1.3125152e-05 -1.8102103e-05 7.1519007e-05 -516.58649 0 Loop time of 0.472777 on 1 procs for 703 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 = -516.581011991 -516.586490511 -516.586490511 Force two-norm initial, final = 0.869403 1.52599e-07 Force max component initial, final = 0.813523 5.6772e-08 Final line search alpha, max atom move = 1 5.6772e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37188 | 0.37188 | 0.37188 | 0.0 | 78.66 Neigh | 0.025391 | 0.025391 | 0.025391 | 0.0 | 5.37 Comm | 0.021018 | 0.021018 | 0.021018 | 0.0 | 4.45 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.16 Other | | 0.05361 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 Neighbor list builds = 79 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252085 -516.57567 -516.57567 367.65612 329.33204 -95.636517 869.27284 -516.57567 0 252100 -516.57832 -516.57832 172.43246 163.39185 -53.392295 407.29782 -516.57832 0 252200 -516.57922 -516.57922 5.6220457 -4.8831518 15.812007 5.9372824 -516.57922 0 252300 -516.57922 -516.57922 0.07683825 0.12131488 0.22972525 -0.12052538 -516.57922 0 252400 -516.57922 -516.57922 0.00081304222 0.06131847 -0.038987311 -0.019892032 -516.57922 0 252500 -516.57922 -516.57922 0.0037444473 0.0048430364 0.0013216469 0.0050686587 -516.57922 0 252600 -516.57922 -516.57922 0.00042549068 0.00082796369 -0.00034156889 0.00079007725 -516.57922 0 252700 -516.57922 -516.57922 2.2510402e-07 7.5749219e-07 4.6504602e-07 -5.4722616e-07 -516.57922 0 252800 -516.57922 -516.57922 -9.1065807e-09 3.8055465e-07 -3.1768077e-07 -9.0193618e-08 -516.57922 0 252886 -516.57922 -516.57922 -3.3488838e-08 -3.8326512e-08 -4.2186829e-08 -1.9953173e-08 -516.57922 0 Loop time of 0.660235 on 1 procs for 801 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.575669093 -516.579224509 -516.579224509 Force two-norm initial, final = 0.775543 4.83842e-11 Force max component initial, final = 0.690354 3.35201e-11 Final line search alpha, max atom move = 1 3.35201e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48458 | 0.48458 | 0.48458 | 0.0 | 73.40 Neigh | 0.024607 | 0.024607 | 0.024607 | 0.0 | 3.73 Comm | 0.045502 | 0.045502 | 0.045502 | 0.0 | 6.89 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.13 Other | | 0.1046 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 252886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252886 -516.58385 -516.58385 268.01069 325.87742 -100.01006 578.16471 -516.58385 0 252900 -516.58492 -516.58492 32.862983 34.838998 39.250563 24.499387 -516.58492 0 253000 -516.58527 -516.58527 0.22992496 0.29771643 -6.4745301 6.8665885 -516.58527 0 253100 -516.58527 -516.58527 1.127482 0.43985962 1.0561668 1.8864196 -516.58527 0 253200 -516.58527 -516.58527 -0.58232499 0.1164911 -0.14723175 -1.7162343 -516.58527 0 253300 -516.58527 -516.58527 -0.22775405 -0.45069056 -0.64405722 0.41148562 -516.58527 0 253400 -516.58527 -516.58527 0.0025186274 0.0062741526 -0.00021281493 0.0014945444 -516.58527 0 253500 -516.58527 -516.58527 -0.002009206 -0.00020760516 -0.0011552376 -0.0046647752 -516.58527 0 253600 -516.58527 -516.58527 5.6241285e-06 -0.00068329514 0.0006644009 3.5766627e-05 -516.58527 0 253700 -516.58527 -516.58527 -4.2921402e-06 -3.6686588e-06 -5.4175606e-06 -3.7902013e-06 -516.58527 0 253800 -516.58527 -516.58527 -8.5927742e-09 -9.8053134e-09 -2.6234423e-09 -1.3349567e-08 -516.58527 0 253815 -516.58527 -516.58527 1.4049964e-09 -8.1183552e-10 2.5145844e-09 2.5122405e-09 -516.58527 0 Loop time of 0.593982 on 1 procs for 929 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.583848077 -516.585269224 -516.585269224 Force two-norm initial, final = 0.55347 8.92136e-12 Force max component initial, final = 0.459346 2.0192e-12 Final line search alpha, max atom move = 1 2.0192e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48521 | 0.48521 | 0.48521 | 0.0 | 81.69 Neigh | 0.011132 | 0.011132 | 0.011132 | 0.0 | 1.87 Comm | 0.035264 | 0.035264 | 0.035264 | 0.0 | 5.94 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.15 Other | | 0.06134 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253815 -516.58993 -516.58993 143.89138 205.59061 -54.061085 280.14461 -516.58993 0 253900 -516.59025 -516.59025 9.7874584 15.169971 1.1271606 13.065243 -516.59025 0 254000 -516.59025 -516.59025 -0.29212673 -0.98845695 -0.10971729 0.22179404 -516.59025 0 254100 -516.59025 -516.59025 -0.091500277 -0.059786377 -0.19091312 -0.02380134 -516.59025 0 254200 -516.59025 -516.59025 -0.020337359 0.00151638 0.13437757 -0.19690603 -516.59025 0 254300 -516.59025 -516.59025 0.0033761347 0.0046542497 0.0015787855 0.0038953689 -516.59025 0 254400 -516.59025 -516.59025 1.9454004e-05 -2.1601608e-05 -2.9697336e-06 8.2933355e-05 -516.59025 0 254500 -516.59025 -516.59025 4.3310668e-06 3.0423893e-06 -2.432684e-06 1.2383495e-05 -516.59025 0 254600 -516.59025 -516.59025 1.4386027e-08 9.8527419e-08 -1.2020619e-07 6.4836851e-08 -516.59025 0 254700 -516.59025 -516.59025 6.5658878e-09 5.4025267e-09 8.9778562e-09 5.3172806e-09 -516.59025 0 254705 -516.59025 -516.59025 -2.2483553e-09 -2.3146003e-09 -8.4834948e-10 -3.5821162e-09 -516.59025 0 Loop time of 0.703651 on 1 procs for 890 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.589931829 -516.590253707 -516.590253707 Force two-norm initial, final = 0.288424 4.10211e-12 Force max component initial, final = 0.222626 2.8467e-12 Final line search alpha, max atom move = 1 2.8467e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59324 | 0.59324 | 0.59324 | 0.0 | 84.31 Neigh | 0.0097709 | 0.0097709 | 0.0097709 | 0.0 | 1.39 Comm | 0.018677 | 0.018677 | 0.018677 | 0.0 | 2.65 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.12 Other | | 0.08094 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 254705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254705 -516.58686 -516.58686 -87.423185 -131.26873 43.31736 -174.31818 -516.58686 0 254800 -516.58699 -516.58699 0.44421635 1.0685238 2.4845698 -2.2204445 -516.58699 0 254900 -516.58699 -516.58699 0.10561406 0.37389828 -0.056954472 -0.00010162277 -516.58699 0 255000 -516.58699 -516.58699 0.062898894 0.14850082 0.10124067 -0.061044814 -516.58699 0 255100 -516.58699 -516.58699 0.0011306375 -0.024135219 0.017638926 0.0098882046 -516.58699 0 255200 -516.58699 -516.58699 -0.00032027039 -0.000341102 -0.00031106818 -0.000308641 -516.58699 0 255231 -516.58699 -516.58699 0.00050886765 0.00053443026 0.00040091224 0.00059126045 -516.58699 0 Loop time of 0.30768 on 1 procs for 526 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.586856992 -516.586986425 -516.586986425 Force two-norm initial, final = 0.182274 7.10058e-07 Force max component initial, final = 0.138544 4.69913e-07 Final line search alpha, max atom move = 1 4.69913e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25125 | 0.25125 | 0.25125 | 0.0 | 81.66 Neigh | 0.0073388 | 0.0073388 | 0.0073388 | 0.0 | 2.39 Comm | 0.011103 | 0.011103 | 0.011103 | 0.0 | 3.61 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.17 Other | | 0.03738 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 255231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255231 -516.57899 -516.57899 -200.74807 -266.89786 112.90436 -448.25071 -516.57899 0 255300 -516.57991 -516.57991 18.407836 49.509365 -22.496178 28.210322 -516.57991 0 255400 -516.57995 -516.57995 0.84557811 3.8640988 0.71703714 -2.0444016 -516.57995 0 255500 -516.57995 -516.57995 0.21176207 0.35986135 0.070656229 0.20476864 -516.57995 0 255600 -516.57995 -516.57995 0.037299678 -0.26728367 -0.087505941 0.46668864 -516.57995 0 255625 -516.57995 -516.57995 0.036620447 0.27641334 0.38261102 -0.54916302 -516.57995 0 Loop time of 0.251365 on 1 procs for 394 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.57899443 -516.579954374 -516.579954374 Force two-norm initial, final = 0.439608 0.000584565 Force max component initial, final = 0.356231 0.000436415 Final line search alpha, max atom move = 0.03125 1.3638e-05 Iterations, force evaluations = 394 797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18926 | 0.18926 | 0.18926 | 0.0 | 75.29 Neigh | 0.022864 | 0.022864 | 0.022864 | 0.0 | 9.10 Comm | 0.010303 | 0.010303 | 0.010303 | 0.0 | 4.10 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.03 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.17 Other | | 0.02844 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255625 -516.58006 -516.58006 -251.86977 -250.19288 126.23097 -631.64741 -516.58006 0 255700 -516.58217 -516.58217 -11.340149 3.5107589 -21.007481 -16.523725 -516.58217 0 255800 -516.58221 -516.58221 -2.51178 -2.6946348 2.1031128 -6.9438179 -516.58221 0 255900 -516.58221 -516.58221 -0.27404877 0.98044056 -1.6028327 -0.19975414 -516.58221 0 256000 -516.58221 -516.58221 0.15215968 0.22100514 0.16768471 0.067789202 -516.58221 0 256100 -516.58221 -516.58221 0.0025336945 0.0045048263 -0.0069403835 0.010036641 -516.58221 0 256115 -516.58221 -516.58221 -0.0055121964 0.0013414901 -0.028621875 0.010743796 -516.58221 0 Loop time of 0.294289 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 = -516.580058261 -516.582214244 -516.582214244 Force two-norm initial, final = 0.574757 2.44729e-05 Force max component initial, final = 0.501876 2.27327e-05 Final line search alpha, max atom move = 1 2.27327e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22603 | 0.22603 | 0.22603 | 0.0 | 76.80 Neigh | 0.020538 | 0.020538 | 0.020538 | 0.0 | 6.98 Comm | 0.012022 | 0.012022 | 0.012022 | 0.0 | 4.09 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.18 Other | | 0.03508 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 256115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256115 -516.60308 -516.60308 -369.74564 -265.61624 76.737781 -920.35845 -516.60308 0 256200 -516.60753 -516.60753 -31.915405 184.9936 -43.864868 -236.87495 -516.60753 0 256300 -516.60758 -516.60758 1.9207991 1.9472519 0.50584764 3.3092978 -516.60758 0 256400 -516.60758 -516.60758 -0.38364572 -0.064679031 -0.59284845 -0.49340967 -516.60758 0 256500 -516.60758 -516.60758 -0.03503287 -0.17319232 0.00092984256 0.067163867 -516.60758 0 256600 -516.60758 -516.60758 -0.11579989 0.0078576508 -0.27347181 -0.081785498 -516.60758 0 256700 -516.60758 -516.60758 -0.004397022 -0.0033503099 -0.0025602488 -0.0072805073 -516.60758 0 256782 -516.60758 -516.60758 -0.0027449477 -0.0027933077 -0.0013838393 -0.0040576961 -516.60758 0 Loop time of 0.416257 on 1 procs for 667 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 = -516.603076317 -516.607578162 -516.607578162 Force two-norm initial, final = 0.803762 4.15595e-06 Force max component initial, final = 0.731049 3.22283e-06 Final line search alpha, max atom move = 1 3.22283e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32413 | 0.32413 | 0.32413 | 0.0 | 77.87 Neigh | 0.023972 | 0.023972 | 0.023972 | 0.0 | 5.76 Comm | 0.016692 | 0.016692 | 0.016692 | 0.0 | 4.01 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.18 Other | | 0.0506 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 256782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256782 -516.65299 -516.65299 -278.1395 -10.384785 1.5258366 -825.55955 -516.65299 0 256800 -516.65584 -516.65584 2.4479347 1.0660465 3.9429373 2.3348203 -516.65584 0 256900 -516.65627 -516.65627 6.0931604 13.91401 -14.730037 19.095508 -516.65627 0 257000 -516.65629 -516.65629 -0.35782433 -0.076895695 -0.33627022 -0.66030707 -516.65629 0 257100 -516.65629 -516.65629 0.0025149973 -0.27645015 0.35559668 -0.071601535 -516.65629 0 257200 -516.65629 -516.65629 0.010546467 0.085016525 -0.16082007 0.10744295 -516.65629 0 257300 -516.65629 -516.65629 -0.0014549762 -0.014059383 0.0037975422 0.0058969126 -516.65629 0 257400 -516.65629 -516.65629 -0.00056825643 -0.00075136482 -0.00032494972 -0.00062845475 -516.65629 0 257433 -516.65629 -516.65629 0.0003258604 0.00045969157 0.00027611078 0.00024177886 -516.65629 0 Loop time of 0.708608 on 1 procs for 651 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 = -516.652990679 -516.656285896 -516.656285896 Force two-norm initial, final = 0.695949 4.69413e-07 Force max component initial, final = 0.655475 3.64881e-07 Final line search alpha, max atom move = 1 3.64881e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56132 | 0.56132 | 0.56132 | 0.0 | 79.21 Neigh | 0.039732 | 0.039732 | 0.039732 | 0.0 | 5.61 Comm | 0.026678 | 0.026678 | 0.026678 | 0.0 | 3.76 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.10 Other | | 0.08004 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257433 -516.71318 -516.71318 -164.04644 245.5687 -69.506735 -668.20129 -516.71318 0 257500 -516.71517 -516.71517 0.83623187 29.49091 3.9290206 -30.911235 -516.71517 0 257600 -516.71521 -516.71521 -1.4454479 -0.94811721 -1.6799826 -1.7082439 -516.71521 0 257700 -516.71521 -516.71521 0.53563646 1.052289 -1.01267 1.5672904 -516.71521 0 257800 -516.71521 -516.71521 0.0019791915 -0.037357115 0.094262408 -0.050967719 -516.71521 0 257900 -516.71521 -516.71521 0.0014305684 0.00095569085 -0.00026807777 0.0036040921 -516.71521 0 258000 -516.71521 -516.71521 2.8180169e-06 5.6258511e-05 -5.9402866e-05 1.1598406e-05 -516.71521 0 258100 -516.71521 -516.71521 1.903693e-07 7.4851713e-07 -5.562936e-07 3.7888438e-07 -516.71521 0 258200 -516.71521 -516.71521 -9.7491444e-09 -2.1437141e-08 -1.3016184e-09 -6.508674e-09 -516.71521 0 258253 -516.71521 -516.71521 7.6561634e-09 4.6393149e-09 7.1211699e-09 1.1208005e-08 -516.71521 0 Loop time of 0.502752 on 1 procs for 820 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 = -516.713176306 -516.715210737 -516.715210737 Force two-norm initial, final = 0.597816 1.47838e-11 Force max component initial, final = 0.53038 8.89674e-12 Final line search alpha, max atom move = 1 8.89674e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38577 | 0.38577 | 0.38577 | 0.0 | 76.73 Neigh | 0.035413 | 0.035413 | 0.035413 | 0.0 | 7.04 Comm | 0.021027 | 0.021027 | 0.021027 | 0.0 | 4.18 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.17 Other | | 0.05954 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258253 -516.77143 -516.77143 -72.996247 412.1826 -135.54839 -495.62295 -516.77143 0 258300 -516.7725 -516.7725 -36.501322 -20.507988 4.1578358 -93.153815 -516.7725 0 258400 -516.77254 -516.77254 0.34148072 3.4180089 -0.61649767 -1.7770691 -516.77254 0 258500 -516.77254 -516.77254 0.073481265 -0.4071268 -0.34439278 0.97196337 -516.77254 0 258533 -516.77254 -516.77254 0.51237944 -0.25321532 1.176574 0.61377961 -516.77254 0 Loop time of 0.201573 on 1 procs for 280 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.771429827 -516.772537282 -516.772537282 Force two-norm initial, final = 0.540619 0.00114676 Force max component initial, final = 0.393322 0.000933713 Final line search alpha, max atom move = 0.0078125 7.29463e-06 Iterations, force evaluations = 280 583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14776 | 0.14776 | 0.14776 | 0.0 | 73.30 Neigh | 0.021528 | 0.021528 | 0.021528 | 0.0 | 10.68 Comm | 0.010322 | 0.010322 | 0.010322 | 0.0 | 5.12 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.14 Other | | 0.02163 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9463 ave 9463 max 9463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9463 Ave neighs/atom = 81.5776 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258533 -516.8177 -516.8177 22.384016 543.2148 -189.94483 -286.11792 -516.8177 0 258600 -516.81811 -516.81811 -11.013675 -20.188486 -6.4640295 -6.3885098 -516.81811 0 258700 -516.81811 -516.81811 -0.26263046 -1.4448948 0.97592931 -0.31892588 -516.81811 0 258800 -516.81811 -516.81811 0.95762702 0.0026082191 1.1699073 1.7003655 -516.81811 0 258900 -516.81811 -516.81811 0.18885731 0.13175697 0.2564069 0.17840805 -516.81811 0 259000 -516.81811 -516.81811 -0.0010094668 -0.0023640713 -0.0035524964 0.0028881672 -516.81811 0 259100 -516.81811 -516.81811 -5.022437e-06 -2.6037271e-05 1.3472649e-05 -2.5026891e-06 -516.81811 0 259200 -516.81811 -516.81811 -1.1370873e-07 -9.8695356e-08 -4.0784044e-07 1.6540961e-07 -516.81811 0 259243 -516.81811 -516.81811 1.3623089e-08 1.1290051e-08 1.5197661e-08 1.4381554e-08 -516.81811 0 Loop time of 0.431047 on 1 procs for 710 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.817698123 -516.818114566 -516.818114566 Force two-norm initial, final = 0.516162 2.24388e-11 Force max component initial, final = 0.431044 1.20608e-11 Final line search alpha, max atom move = 1 1.20608e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3486 | 0.3486 | 0.3486 | 0.0 | 80.87 Neigh | 0.014883 | 0.014883 | 0.014883 | 0.0 | 3.45 Comm | 0.015896 | 0.015896 | 0.015896 | 0.0 | 3.69 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.03 Modify | 0.0017326 | 0.0017326 | 0.0017326 | 0.0 | 0.40 Other | | 0.04982 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9440 Ave neighs/atom = 81.3793 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 : 259243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259243 -516.8407 -516.8407 212.37227 796.96889 -190.72777 30.875685 -516.8407 0 259300 -516.84081 -516.84081 0.06967437 -0.016093317 -0.97142794 1.1965444 -516.84081 0 259400 -516.84081 -516.84081 -0.093874074 -0.11601045 -0.0032334394 -0.16237833 -516.84081 0 259500 -516.84081 -516.84081 -3.0475848e-05 -0.0001041562 7.7442934e-05 -6.4714276e-05 -516.84081 0 259600 -516.84081 -516.84081 -4.124368e-07 1.3025168e-06 2.1574129e-05 -2.4113956e-05 -516.84081 0 259640 -516.84081 -516.84081 1.6235648e-08 5.3461154e-08 9.5831588e-08 -1.005858e-07 -516.84081 0 Loop time of 0.241721 on 1 procs for 397 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.840701116 -516.840811867 -516.840811867 Force two-norm initial, final = 0.65074 1.34402e-09 Force max component initial, final = 0.632384 2.57283e-10 Final line search alpha, max atom move = 1 2.57283e-10 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19857 | 0.19857 | 0.19857 | 0.0 | 82.15 Neigh | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.19 Comm | 0.0082088 | 0.0082088 | 0.0082088 | 0.0 | 3.40 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.18 Other | | 0.03397 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 259640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259640 -516.8343 -516.8343 225.43746 589.48892 -164.22727 251.05072 -516.8343 0 259700 -516.8346 -516.8346 8.3977185 23.138078 3.7853002 -1.7302228 -516.8346 0 259800 -516.83461 -516.83461 -0.40626734 0.76323969 -2.4384812 0.45643954 -516.83461 0 259900 -516.83461 -516.83461 0.42551443 0.47518452 0.62418814 0.17717064 -516.83461 0 260000 -516.83461 -516.83461 0.003955494 -0.039779311 0.055558307 -0.0039125146 -516.83461 0 260100 -516.83461 -516.83461 0.00021845842 0.001490895 0.0011314672 -0.0019669869 -516.83461 0 260200 -516.83461 -516.83461 6.855513e-07 -3.2087652e-07 2.6666887e-07 2.1108615e-06 -516.83461 0 260300 -516.83461 -516.83461 5.3591374e-08 4.6938376e-08 4.8811211e-08 6.5024534e-08 -516.83461 0 260377 -516.83461 -516.83461 -2.4362275e-09 -4.6881025e-09 -1.8310933e-09 -7.8948681e-10 -516.83461 0 Loop time of 0.467018 on 1 procs for 737 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.834299502 -516.834608883 -516.834608883 Force two-norm initial, final = 0.529292 5.38278e-12 Force max component initial, final = 0.467804 3.72012e-12 Final line search alpha, max atom move = 1 3.72012e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36884 | 0.36884 | 0.36884 | 0.0 | 78.98 Neigh | 0.010111 | 0.010111 | 0.010111 | 0.0 | 2.16 Comm | 0.026452 | 0.026452 | 0.026452 | 0.0 | 5.66 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.16 Other | | 0.06074 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 260377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260377 -516.803 -516.803 337.97048 507.39827 -46.036648 552.54981 -516.803 0 260400 -516.80421 -516.80421 -10.220753 1.3573694 0.2246245 -32.244253 -516.80421 0 260500 -516.80435 -516.80435 15.679036 23.394362 -2.2827005 25.925446 -516.80435 0 260600 -516.80435 -516.80435 0.91454046 1.2916004 0.50935655 0.94266439 -516.80435 0 260700 -516.80435 -516.80435 0.0012187501 0.0119672 -0.0031338565 -0.0051770934 -516.80435 0 260800 -516.80435 -516.80435 0.00012288181 0.00010373984 0.00016648381 9.8421795e-05 -516.80435 0 260900 -516.80435 -516.80435 2.2164459e-06 9.9655295e-06 1.9257151e-05 -2.2573343e-05 -516.80435 0 261000 -516.80435 -516.80435 2.1322646e-08 -1.7223187e-07 2.4572883e-07 -9.5290244e-09 -516.80435 0 261097 -516.80435 -516.80435 -2.1474274e-09 -3.5373042e-09 -4.5075293e-09 1.6025514e-09 -516.80435 0 Loop time of 0.378041 on 1 procs for 720 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 = -516.803002792 -516.804348057 -516.804348057 Force two-norm initial, final = 0.615441 9.19163e-12 Force max component initial, final = 0.438555 3.57875e-12 Final line search alpha, max atom move = 1 3.57875e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30133 | 0.30133 | 0.30133 | 0.0 | 79.71 Neigh | 0.01618 | 0.01618 | 0.01618 | 0.0 | 4.28 Comm | 0.01486 | 0.01486 | 0.01486 | 0.0 | 3.93 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.17 Other | | 0.04489 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261097 -516.7602 -516.7602 585.19797 687.619 127.38772 940.58718 -516.7602 0 261100 -516.76064 -516.76064 621.68557 329.94996 494.10601 1041.0007 -516.76064 0 261200 -516.76413 -516.76413 -4.4206466 -4.0558376 -9.5629734 0.35687122 -516.76413 0 261300 -516.76416 -516.76416 -2.4503633 -1.815117 -1.7323665 -3.8036064 -516.76416 0 261400 -516.76417 -516.76417 0.77688133 -0.47545672 2.1408272 0.66527348 -516.76417 0 261500 -516.76417 -516.76417 0.0037388867 0.0058322538 0.0023471977 0.0030372086 -516.76417 0 261600 -516.76417 -516.76417 1.322173e-06 7.8414432e-07 -3.3649652e-07 3.5188713e-06 -516.76417 0 261700 -516.76417 -516.76417 1.0986438e-06 2.6470703e-07 1.5313951e-06 1.4998293e-06 -516.76417 0 261730 -516.76417 -516.76417 2.7365166e-08 9.0669394e-10 1.0134875e-07 -2.0159944e-08 -516.76417 0 Loop time of 0.327422 on 1 procs for 633 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 = -516.760202042 -516.764165819 -516.764165819 Force two-norm initial, final = 0.965759 8.25164e-11 Force max component initial, final = 0.746729 8.04988e-11 Final line search alpha, max atom move = 1 8.04988e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25528 | 0.25528 | 0.25528 | 0.0 | 77.97 Neigh | 0.020309 | 0.020309 | 0.020309 | 0.0 | 6.20 Comm | 0.01326 | 0.01326 | 0.01326 | 0.0 | 4.05 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.05 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.16 Other | | 0.03788 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261730 -516.71915 -516.71915 528.09215 484.27442 124.50802 975.49401 -516.71915 0 261800 -516.72319 -516.72319 75.36647 149.59455 237.16805 -160.66319 -516.72319 0 261900 -516.72331 -516.72331 -0.49566358 -0.13370324 1.3435094 -2.6967969 -516.72331 0 262000 -516.72331 -516.72331 1.3576027 0.13546478 0.98449167 2.9528517 -516.72331 0 262100 -516.72331 -516.72331 -0.11414419 -0.18450437 -0.16981672 0.011888511 -516.72331 0 262200 -516.72331 -516.72331 -0.0041610026 -0.0041826485 -0.0039604516 -0.0043399078 -516.72331 0 262300 -516.72331 -516.72331 7.5493551e-07 -8.9746354e-06 -1.2746428e-05 2.3985869e-05 -516.72331 0 262384 -516.72331 -516.72331 -3.8488774e-08 5.5419818e-08 1.6687844e-07 -3.3776458e-07 -516.72331 0 Loop time of 0.341731 on 1 procs for 654 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 = -516.719154905 -516.723309742 -516.723309742 Force two-norm initial, final = 0.912899 4.93262e-10 Force max component initial, final = 0.774791 2.68305e-10 Final line search alpha, max atom move = 1 2.68305e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27213 | 0.27213 | 0.27213 | 0.0 | 79.63 Neigh | 0.020427 | 0.020427 | 0.020427 | 0.0 | 5.98 Comm | 0.012801 | 0.012801 | 0.012801 | 0.0 | 3.75 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.04 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.16 Other | | 0.0357 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262384 -516.67951 -516.67951 218.5526 -126.62615 8.0368172 774.24712 -516.67951 0 262400 -516.6819 -516.6819 -44.715555 92.054339 189.52525 -415.72625 -516.6819 0 262500 -516.68227 -516.68227 -2.757465 1.4667694 -4.6288689 -5.1102954 -516.68227 0 262600 -516.68227 -516.68227 -0.060106364 0.049480008 1.1501827 -1.3799818 -516.68227 0 262700 -516.68227 -516.68227 0.076781863 0.08998436 0.044190989 0.09617024 -516.68227 0 262800 -516.68227 -516.68227 0.0024656551 0.0015665942 0.0074188096 -0.0015884386 -516.68227 0 262900 -516.68227 -516.68227 4.8529748e-05 -7.9294228e-05 0.00014408168 8.0801796e-05 -516.68227 0 262923 -516.68227 -516.68227 -0.00015490844 3.6622428e-05 -0.00020252183 -0.00029882591 -516.68227 0 Loop time of 0.280732 on 1 procs for 539 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.679512098 -516.682273525 -516.682273525 Force two-norm initial, final = 0.661682 2.88798e-07 Force max component initial, final = 0.615198 2.37427e-07 Final line search alpha, max atom move = 1 2.37427e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21393 | 0.21393 | 0.21393 | 0.0 | 76.21 Neigh | 0.020994 | 0.020994 | 0.020994 | 0.0 | 7.48 Comm | 0.011784 | 0.011784 | 0.011784 | 0.0 | 4.20 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.04 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.16 Other | | 0.03346 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 262923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262923 -516.64033 -516.64033 -32.379848 -603.80793 -124.06415 630.73254 -516.64033 0 263000 -516.64216 -516.64216 -32.543306 -51.19079 17.71806 -64.157187 -516.64216 0 263100 -516.6422 -516.6422 0.52478993 3.6749953 1.5460846 -3.6467101 -516.6422 0 263200 -516.6422 -516.6422 1.9696967 0.68856624 1.7819392 3.4385846 -516.6422 0 263300 -516.6422 -516.6422 -0.008443222 -0.0079926364 -0.0019194129 -0.015417617 -516.6422 0 263400 -516.6422 -516.6422 -0.0018803699 -0.0013799727 -0.0035522064 -0.00070893063 -516.6422 0 263500 -516.6422 -516.6422 5.6114478e-05 1.2677342e-05 8.341469e-05 7.2251403e-05 -516.6422 0 263574 -516.6422 -516.6422 -4.7163589e-07 1.6914951e-06 -7.8693898e-06 4.7629871e-06 -516.6422 0 Loop time of 0.356101 on 1 procs for 651 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 = -516.640326059 -516.642198558 -516.642198558 Force two-norm initial, final = 0.723149 7.52787e-09 Force max component initial, final = 0.501279 6.25467e-09 Final line search alpha, max atom move = 1 6.25467e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28145 | 0.28145 | 0.28145 | 0.0 | 79.04 Neigh | 0.021901 | 0.021901 | 0.021901 | 0.0 | 6.15 Comm | 0.013731 | 0.013731 | 0.013731 | 0.0 | 3.86 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.17 Other | | 0.03831 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263574 -516.60035 -516.60035 -203.38236 -917.48849 -253.5868 560.92823 -516.60035 0 263600 -516.60166 -516.60166 -43.444418 -71.926341 47.139772 -105.54669 -516.60166 0 263700 -516.60182 -516.60182 9.1926005 22.648617 2.3168067 2.6123775 -516.60182 0 263800 -516.60183 -516.60183 -0.37390442 -0.21076138 -2.3025631 1.3916112 -516.60183 0 263900 -516.60183 -516.60183 0.00083049762 -0.0015976858 -0.00010227182 0.0041914505 -516.60183 0 264000 -516.60183 -516.60183 0.00054180324 0.00058818151 0.00072925217 0.00030797604 -516.60183 0 264087 -516.60183 -516.60183 -1.7488268e-06 -2.2971033e-06 -8.4051667e-07 -2.1088606e-06 -516.60183 0 Loop time of 0.303914 on 1 procs for 513 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.600347065 -516.601831924 -516.601831924 Force two-norm initial, final = 0.891059 3.9709e-09 Force max component initial, final = 0.729234 1.8263e-09 Final line search alpha, max atom move = 1 1.8263e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24027 | 0.24027 | 0.24027 | 0.0 | 79.06 Neigh | 0.019547 | 0.019547 | 0.019547 | 0.0 | 6.43 Comm | 0.011239 | 0.011239 | 0.011239 | 0.0 | 3.70 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.17 Other | | 0.03227 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264087 -516.55877 -516.55877 -284.6811 -1059.5443 -328.8421 534.34309 -516.55877 0 264100 -516.55985 -516.55985 -22.073333 -34.40098 -5.3861238 -26.432895 -516.55985 0 264200 -516.56013 -516.56013 -3.4906383 2.1372586 -8.8762633 -3.7329103 -516.56013 0 264300 -516.56013 -516.56013 -3.1278707 -0.063028057 -7.396527 -1.9240571 -516.56013 0 264400 -516.56013 -516.56013 -0.33558516 -0.017009611 -0.20661289 -0.78313299 -516.56013 0 264500 -516.56013 -516.56013 -0.0081463083 -0.018603853 -0.043336772 0.0375017 -516.56013 0 264600 -516.56013 -516.56013 -0.003382949 0.0030634323 -0.0080385595 -0.00517372 -516.56013 0 264700 -516.56013 -516.56013 -0.00048760114 -0.0032514465 0.0022638019 -0.00047515881 -516.56013 0 264800 -516.56013 -516.56013 4.742902e-05 0.00072798073 -0.0004280043 -0.00015768937 -516.56013 0 264899 -516.56013 -516.56013 -1.0436303e-08 2.0769419e-08 8.6521641e-09 -6.0730493e-08 -516.56013 0 Loop time of 0.434471 on 1 procs for 812 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.55876532 -516.560128951 -516.560128951 Force two-norm initial, final = 0.988723 5.99055e-11 Force max component initial, final = 0.842118 4.82507e-11 Final line search alpha, max atom move = 1 4.82507e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35312 | 0.35312 | 0.35312 | 0.0 | 81.28 Neigh | 0.016883 | 0.016883 | 0.016883 | 0.0 | 3.89 Comm | 0.015682 | 0.015682 | 0.015682 | 0.0 | 3.61 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.16 Other | | 0.04795 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 264899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264899 -516.52341 -516.52341 -141.18088 -750.93977 -337.31303 664.71017 -516.52341 0 264900 -516.52358 -516.52358 136.06404 39.842633 154.46666 213.88284 -516.52358 0 265000 -516.52542 -516.52542 -70.873285 -19.276213 -146.99645 -46.347194 -516.52542 0 265100 -516.52544 -516.52544 0.92064231 -0.70788506 3.3864441 0.083367859 -516.52544 0 265200 -516.52544 -516.52544 -1.2030283 1.8402135 -3.3084952 -2.1408031 -516.52544 0 265300 -516.52544 -516.52544 -0.090933735 -0.067130126 -0.13201839 -0.073652688 -516.52544 0 265400 -516.52544 -516.52544 0.018925457 0.012257784 0.018913848 0.025604741 -516.52544 0 265500 -516.52544 -516.52544 0.00032806909 0.00068827416 -4.494757e-05 0.00034088068 -516.52544 0 265600 -516.52544 -516.52544 3.0720697e-06 3.3777081e-05 3.7567345e-07 -2.4936545e-05 -516.52544 0 265685 -516.52544 -516.52544 2.3505168e-07 1.6330425e-07 2.7177599e-07 2.7007481e-07 -516.52544 0 Loop time of 0.480483 on 1 procs for 786 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.523408461 -516.525443205 -516.525443205 Force two-norm initial, final = 0.858488 3.33073e-10 Force max component initial, final = 0.596802 2.16018e-10 Final line search alpha, max atom move = 1 2.16018e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38276 | 0.38276 | 0.38276 | 0.0 | 79.66 Neigh | 0.026428 | 0.026428 | 0.026428 | 0.0 | 5.50 Comm | 0.018108 | 0.018108 | 0.018108 | 0.0 | 3.77 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.15 Other | | 0.05234 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 95 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265685 -516.50698 -516.50698 -7.2483498 -547.85217 -268.66246 794.76957 -516.50698 0 265700 -516.50906 -516.50906 99.737168 -4.0560818 166.93781 136.32978 -516.50906 0 265800 -516.50974 -516.50974 -7.4141132 -30.772607 14.791604 -6.2613366 -516.50974 0 265900 -516.50975 -516.50975 -0.17870009 0.16581081 0.22233861 -0.92424968 -516.50975 0 266000 -516.50975 -516.50975 -0.045893365 -0.085974165 0.022501718 -0.074207647 -516.50975 0 266100 -516.50975 -516.50975 0.00366081 0.0037120705 0.0034942072 0.0037761522 -516.50975 0 266200 -516.50975 -516.50975 1.7163061e-05 1.9084578e-05 1.3784368e-05 1.8620237e-05 -516.50975 0 266300 -516.50975 -516.50975 -2.4354465e-08 -1.0786527e-07 1.6454656e-08 1.8347218e-08 -516.50975 0 266325 -516.50975 -516.50975 -3.682031e-09 -1.9640981e-09 -6.3344745e-09 -2.7475204e-09 -516.50975 0 Loop time of 0.493144 on 1 procs for 640 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.506983208 -516.509748355 -516.509748355 Force two-norm initial, final = 0.822149 8.98409e-12 Force max component initial, final = 0.631677 5.0357e-12 Final line search alpha, max atom move = 1 5.0357e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3979 | 0.3979 | 0.3979 | 0.0 | 80.69 Neigh | 0.022891 | 0.022891 | 0.022891 | 0.0 | 4.64 Comm | 0.017198 | 0.017198 | 0.017198 | 0.0 | 3.49 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.16 Other | | 0.05423 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 266325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266325 -516.51223 -516.51223 -24.177018 -431.61103 -235.01194 594.09192 -516.51223 0 266400 -516.51361 -516.51361 6.9094941 0.23265875 1.6048169 18.891007 -516.51361 0 266500 -516.51364 -516.51364 -1.0711821 -1.0735146 -0.8933055 -1.2467262 -516.51364 0 266600 -516.51364 -516.51364 0.12124709 0.17537215 -0.014146616 0.20251573 -516.51364 0 266700 -516.51364 -516.51364 0.16577487 -0.59211939 -0.11797689 1.2074209 -516.51364 0 266800 -516.51364 -516.51364 0.025549296 0.015787981 -0.0071788699 0.068038777 -516.51364 0 266900 -516.51364 -516.51364 0.05688672 0.050227952 0.053290482 0.067141724 -516.51364 0 267000 -516.51364 -516.51364 -0.0033082288 0.0079671311 0.0067444122 -0.02463623 -516.51364 0 267062 -516.51364 -516.51364 0.069337878 0.082701394 0.04388689 0.08142535 -516.51364 0 Loop time of 0.72348 on 1 procs for 737 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.512232224 -516.5136409 -516.5136409 Force two-norm initial, final = 0.631623 9.90907e-05 Force max component initial, final = 0.472258 6.5755e-05 Final line search alpha, max atom move = 1 6.5755e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54769 | 0.54769 | 0.54769 | 0.0 | 75.70 Neigh | 0.01982 | 0.01982 | 0.01982 | 0.0 | 2.74 Comm | 0.053615 | 0.053615 | 0.053615 | 0.0 | 7.41 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.11 Other | | 0.1014 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 267062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267062 -516.52929 -516.52929 -61.455261 -347.64095 -207.66498 370.94016 -516.52929 0 267100 -516.52978 -516.52978 -7.3002418 -6.2646202 -9.8835009 -5.7526042 -516.52978 0 267200 -516.52981 -516.52981 -1.8429122 0.076761062 -2.0965241 -3.5089736 -516.52981 0 267300 -516.52981 -516.52981 -0.023959666 -0.12277931 0.038675198 0.012225113 -516.52981 0 267400 -516.52981 -516.52981 -0.0032805877 -0.0015703881 -0.0033457595 -0.0049256155 -516.52981 0 267500 -516.52981 -516.52981 4.0569829e-05 -8.5679721e-07 -4.7825097e-05 0.00017039138 -516.52981 0 267600 -516.52981 -516.52981 3.7319672e-06 4.2691899e-05 -2.3099773e-05 -8.3962247e-06 -516.52981 0 267643 -516.52981 -516.52981 -9.5328766e-06 -1.0915457e-05 -8.1783782e-06 -9.5047942e-06 -516.52981 0 Loop time of 0.3915 on 1 procs for 581 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.529288491 -516.529805419 -516.529805419 Force two-norm initial, final = 0.44707 1.32234e-08 Force max component initial, final = 0.294895 8.67874e-09 Final line search alpha, max atom move = 1 8.67874e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30567 | 0.30567 | 0.30567 | 0.0 | 78.08 Neigh | 0.019519 | 0.019519 | 0.019519 | 0.0 | 4.99 Comm | 0.015668 | 0.015668 | 0.015668 | 0.0 | 4.00 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.18 Other | | 0.04985 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 267643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267643 -516.55074 -516.55074 -109.16515 -304.67233 -178.08373 155.2606 -516.55074 0 267700 -516.55084 -516.55084 1.1489597 0.89613095 1.4610861 1.0896621 -516.55084 0 267800 -516.55084 -516.55084 -0.14345685 1.0764687 -0.7583704 -0.74846888 -516.55084 0 267900 -516.55084 -516.55084 0.26251021 0.049856824 0.43217457 0.30549922 -516.55084 0 268000 -516.55084 -516.55084 0.16458177 0.091021427 0.22355869 0.17916521 -516.55084 0 268100 -516.55084 -516.55084 0.020999597 -0.025459147 0.014101825 0.074356112 -516.55084 0 268200 -516.55084 -516.55084 0.0006355054 -0.00022155919 -0.00036189869 0.0024899741 -516.55084 0 268300 -516.55084 -516.55084 0.00017873466 0.00027242761 3.7942426e-05 0.00022583393 -516.55084 0 268393 -516.55084 -516.55084 -1.0904321e-05 -1.3062667e-05 -1.2282277e-05 -7.3680188e-06 -516.55084 0 Loop time of 0.501364 on 1 procs for 750 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.550740831 -516.550840346 -516.550840346 Force two-norm initial, final = 0.30941 1.54408e-08 Force max component initial, final = 0.242217 1.03854e-08 Final line search alpha, max atom move = 1 1.03854e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4042 | 0.4042 | 0.4042 | 0.0 | 80.62 Neigh | 0.0094829 | 0.0094829 | 0.0094829 | 0.0 | 1.89 Comm | 0.022974 | 0.022974 | 0.022974 | 0.0 | 4.58 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.17 Other | | 0.0637 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 268393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268393 -516.5696 -516.5696 -168.42979 -304.80097 -145.20537 -55.283037 -516.5696 0 268400 -516.56962 -516.56962 -5.1317168 -5.5962445 -0.93040501 -8.8685009 -516.56962 0 268500 -516.56962 -516.56962 -0.13519778 -0.019310326 -0.61001485 0.22373184 -516.56962 0 268600 -516.56962 -516.56962 -0.11178719 -0.007662438 0.25317449 -0.58087363 -516.56962 0 268700 -516.56962 -516.56962 0.1853128 0.063668544 0.12775073 0.36451912 -516.56962 0 268800 -516.56962 -516.56962 -0.0051437923 -0.0082064171 0.0020703652 -0.0092953251 -516.56962 0 268900 -516.56962 -516.56962 1.6769466e-06 -5.5086316e-05 2.5442215e-05 3.4674941e-05 -516.56962 0 269000 -516.56962 -516.56962 -4.5577886e-07 1.5040747e-06 -1.0181498e-06 -1.8532615e-06 -516.56962 0 269011 -516.56962 -516.56962 -1.1803799e-07 -4.7919552e-07 2.66231e-06 -2.5372284e-06 -516.56962 0 Loop time of 0.641626 on 1 procs for 618 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.569602425 -516.56962029 -516.56962029 Force two-norm initial, final = 0.272179 2.99038e-09 Force max component initial, final = 0.242309 2.11631e-09 Final line search alpha, max atom move = 1 2.11631e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54501 | 0.54501 | 0.54501 | 0.0 | 84.94 Neigh | 0.0031214 | 0.0031214 | 0.0031214 | 0.0 | 0.49 Comm | 0.033827 | 0.033827 | 0.033827 | 0.0 | 5.27 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.12 Other | | 0.05879 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 269011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269011 -516.57994 -516.57994 -157.40848 -244.45345 -92.159996 -135.612 -516.57994 0 269100 -516.58 -516.58 6.638869 12.997629 0.80357172 6.1154063 -516.58 0 269200 -516.58 -516.58 -0.060278133 -0.012274198 -0.070640476 -0.097919726 -516.58 0 269300 -516.58 -516.58 -0.056529937 -0.10607186 -0.020037839 -0.043480108 -516.58 0 269400 -516.58 -516.58 0.015745 0.047486452 -0.16368424 0.16343279 -516.58 0 269500 -516.58 -516.58 0.00023418073 0.00013737186 0.00037495666 0.00019021366 -516.58 0 269600 -516.58 -516.58 1.8454318e-06 8.7697459e-06 2.1832146e-05 -2.5065597e-05 -516.58 0 269641 -516.58 -516.58 -1.8446844e-06 -2.1755602e-06 -1.4685368e-06 -1.8899564e-06 -516.58 0 Loop time of 0.536914 on 1 procs for 630 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.579941919 -516.579997953 -516.579997953 Force two-norm initial, final = 0.236092 2.64981e-09 Force max component initial, final = 0.194316 1.72932e-09 Final line search alpha, max atom move = 1 1.72932e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43213 | 0.43213 | 0.43213 | 0.0 | 80.48 Neigh | 0.017308 | 0.017308 | 0.017308 | 0.0 | 3.22 Comm | 0.013157 | 0.013157 | 0.013157 | 0.0 | 2.45 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.01672 | 0.01672 | 0.01672 | 0.0 | 3.11 Other | | 0.0575 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 269641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269641 -516.581 -516.581 -17.863144 -27.450393 -9.6678753 -16.471165 -516.581 0 269700 -516.581 -516.581 -0.12590296 -0.28123937 -1.0296293 0.9331598 -516.581 0 269800 -516.581 -516.581 0.022701495 0.029224158 0.017150293 0.021730035 -516.581 0 269900 -516.581 -516.581 0.004100651 0.0036136943 0.0042103028 0.0044779559 -516.581 0 269967 -516.581 -516.581 9.5075896e-05 0.0003772084 0.0002157412 -0.00030772191 -516.581 0 Loop time of 0.162241 on 1 procs for 326 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 = -516.580998808 -516.580999628 -516.580999628 Force two-norm initial, final = 0.026859 4.48755e-07 Force max component initial, final = 0.0218184 2.99815e-07 Final line search alpha, max atom move = 1 2.99815e-07 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13574 | 0.13574 | 0.13574 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005933 | 0.005933 | 0.005933 | 0.0 | 3.66 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.19 Other | | 0.02022 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269967 -516.57272 -516.57272 131.16113 202.99122 75.209246 115.28291 -516.57272 0 270000 -516.57276 -516.57276 -1.8377126 -0.75008686 -3.9021132 -0.86093766 -516.57276 0 270100 -516.57276 -516.57276 0.024088851 4.5968981e-05 -0.024067817 0.096288402 -516.57276 0 270200 -516.57276 -516.57276 -0.081847001 -0.10233445 -0.14723561 0.0040290584 -516.57276 0 270261 -516.57276 -516.57276 3.1700946e-05 -0.00075598806 0.0010377875 -0.00018669663 -516.57276 0 Loop time of 0.131091 on 1 procs for 294 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 = -516.572723055 -516.572763203 -516.572763203 Force two-norm initial, final = 0.196783 1.11725e-06 Force max component initial, final = 0.161342 8.24915e-07 Final line search alpha, max atom move = 1 8.24915e-07 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10808 | 0.10808 | 0.10808 | 0.0 | 82.45 Neigh | 0.0022347 | 0.0022347 | 0.0022347 | 0.0 | 1.70 Comm | 0.0048494 | 0.0048494 | 0.0048494 | 0.0 | 3.70 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.04 Modify | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.18 Other | | 0.01565 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 270261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270261 -516.5554 -516.5554 178.24907 304.94047 136.78983 93.016903 -516.5554 0 270300 -516.55543 -516.55543 2.9424033 8.9522869 -5.7610655 5.6359884 -516.55543 0 270400 -516.55543 -516.55543 -0.48508947 -0.12608692 -1.3004843 -0.028697179 -516.55543 0 270500 -516.55543 -516.55543 -0.16666509 -0.26035537 -0.3403802 0.10074031 -516.55543 0 270600 -516.55543 -516.55543 -0.073802381 -0.088277572 -0.14627403 0.013144464 -516.55543 0 270700 -516.55543 -516.55543 -0.00020263729 0.0014066746 -0.0012021847 -0.0008124017 -516.55543 0 270800 -516.55543 -516.55543 5.2128118e-05 5.2161655e-05 2.9235241e-05 7.4987457e-05 -516.55543 0 270900 -516.55543 -516.55543 -1.0147426e-07 -9.017027e-08 -1.6558266e-07 -4.866985e-08 -516.55543 0 270967 -516.55543 -516.55543 1.0457148e-09 -5.7552162e-10 -3.0858414e-09 6.7985074e-09 -516.55543 0 Loop time of 0.613916 on 1 procs for 706 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.555395704 -516.555429296 -516.555429296 Force two-norm initial, final = 0.276487 8.68274e-12 Force max component initial, final = 0.242391 5.40455e-12 Final line search alpha, max atom move = 1 5.40455e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49837 | 0.49837 | 0.49837 | 0.0 | 81.18 Neigh | 0.0026901 | 0.0026901 | 0.0026901 | 0.0 | 0.44 Comm | 0.013676 | 0.013676 | 0.013676 | 0.0 | 2.23 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.11 Other | | 0.09838 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270967 -516.53423 -516.53423 125.80887 305.60553 171.44642 -99.625337 -516.53423 0 271000 -516.53428 -516.53428 -28.640355 -30.884647 -34.232807 -20.803611 -516.53428 0 271100 -516.53428 -516.53428 0.22126488 0.069331308 0.31771296 0.27675036 -516.53428 0 271200 -516.53428 -516.53428 0.017668161 0.12561335 0.31270329 -0.38531216 -516.53428 0 271300 -516.53428 -516.53428 -0.21313378 -0.15143822 -0.27410733 -0.21385578 -516.53428 0 271400 -516.53428 -516.53428 0.011617562 -0.0026436887 0.030716209 0.006780167 -516.53428 0 271500 -516.53428 -516.53428 -3.4397626e-05 0.0020473087 -0.00080692633 -0.0013435753 -516.53428 0 271584 -516.53428 -516.53428 4.6136266e-05 2.1657519e-05 2.7121297e-05 8.9629982e-05 -516.53428 0 Loop time of 0.449142 on 1 procs for 617 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.534229515 -516.534282525 -516.534282525 Force two-norm initial, final = 0.290989 7.65684e-08 Force max component initial, final = 0.242944 7.12606e-08 Final line search alpha, max atom move = 1 7.12606e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37018 | 0.37018 | 0.37018 | 0.0 | 82.42 Neigh | 0.0061758 | 0.0061758 | 0.0061758 | 0.0 | 1.38 Comm | 0.012701 | 0.012701 | 0.012701 | 0.0 | 2.83 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.13 Other | | 0.05936 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 271584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271584 -516.51606 -516.51606 86.193913 349.10344 202.28427 -292.80597 -516.51606 0 271600 -516.51636 -516.51636 -5.7762572 -5.019343 6.7731928 -19.082621 -516.51636 0 271700 -516.51642 -516.51642 0.42726 1.0605629 -2.6978745 2.9190916 -516.51642 0 271800 -516.51642 -516.51642 -0.90737314 -1.3871752 -1.2861116 -0.048832663 -516.51642 0 271900 -516.51642 -516.51642 -0.31001319 -0.24863725 -0.24424682 -0.43715549 -516.51642 0 272000 -516.51642 -516.51642 0.39702966 -0.14280851 0.57400245 0.75989503 -516.51642 0 272100 -516.51642 -516.51642 -0.039362818 0.075525786 0.045325621 -0.23893986 -516.51642 0 272200 -516.51642 -516.51642 3.3029525e-05 4.6080712e-05 0.0032652711 -0.0032122632 -516.51642 0 272300 -516.51642 -516.51642 -2.7210267e-05 0.00011159742 0.00012176828 -0.0003149965 -516.51642 0 272355 -516.51642 -516.51642 0.0001498042 9.2377892e-05 0.00049574009 -0.00013870537 -516.51642 0 Loop time of 0.673551 on 1 procs for 771 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.516061095 -516.516418424 -516.516418424 Force two-norm initial, final = 0.40367 4.20176e-07 Force max component initial, final = 0.277538 3.94099e-07 Final line search alpha, max atom move = 1 3.94099e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53086 | 0.53086 | 0.53086 | 0.0 | 78.82 Neigh | 0.016997 | 0.016997 | 0.016997 | 0.0 | 2.52 Comm | 0.01806 | 0.01806 | 0.01806 | 0.0 | 2.68 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.11 Other | | 0.1068 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272355 -516.50811 -516.50811 58.810639 433.80464 229.49235 -486.86507 -516.50811 0 272400 -516.50909 -516.50909 14.059379 30.68346 -1.0502721 12.54495 -516.50909 0 272500 -516.50916 -516.50916 2.8428519 1.6347196 4.1591996 2.7346366 -516.50916 0 272600 -516.50916 -516.50916 0.75894729 -0.30628872 1.3552174 1.2279132 -516.50916 0 272700 -516.50916 -516.50916 0.010096522 0.040618343 -0.036195517 0.02586674 -516.50916 0 272800 -516.50916 -516.50916 -0.0028321114 -0.0030326833 -0.0018215087 -0.0036421421 -516.50916 0 272900 -516.50916 -516.50916 -3.5047945e-06 2.250737e-05 -1.4942368e-05 -1.8079386e-05 -516.50916 0 273000 -516.50916 -516.50916 1.3533887e-07 3.5740918e-07 3.5859084e-07 -3.0998339e-07 -516.50916 0 273100 -516.50916 -516.50916 9.3942065e-11 -1.5859079e-09 1.4877238e-08 -1.3009503e-08 -516.50916 0 273104 -516.50916 -516.50916 6.0814958e-10 2.2213481e-10 8.5368024e-09 -6.9344885e-09 -516.50916 0 Loop time of 0.419238 on 1 procs for 749 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 = -516.508110939 -516.509158694 -516.509158694 Force two-norm initial, final = 0.563659 1.39409e-11 Force max component initial, final = 0.387058 6.78598e-12 Final line search alpha, max atom move = 1 6.78598e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34266 | 0.34266 | 0.34266 | 0.0 | 81.73 Neigh | 0.013718 | 0.013718 | 0.013718 | 0.0 | 3.27 Comm | 0.014961 | 0.014961 | 0.014961 | 0.0 | 3.57 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.15 Other | | 0.04714 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 53 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273104 -516.51776 -516.51776 32.310033 534.71311 251.42792 -689.21094 -516.51776 0 273200 -516.52002 -516.52002 7.4179345 4.4894733 -28.016366 45.780696 -516.52002 0 273300 -516.52003 -516.52003 -0.97124224 -2.6765272 0.26827185 -0.50547136 -516.52003 0 273400 -516.52003 -516.52003 2.5585889 1.2854624 1.8132827 4.5770217 -516.52003 0 273500 -516.52003 -516.52003 -0.25199633 -0.43467429 -0.19714079 -0.12417391 -516.52003 0 273592 -516.52003 -516.52003 -0.0074624857 -0.041862185 0.0032144954 0.016260233 -516.52003 0 Loop time of 0.349737 on 1 procs for 488 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.517764346 -516.520029014 -516.520029014 Force two-norm initial, final = 0.742863 3.59639e-05 Force max component initial, final = 0.547885 3.32685e-05 Final line search alpha, max atom move = 1 3.32685e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27862 | 0.27862 | 0.27862 | 0.0 | 79.67 Neigh | 0.027972 | 0.027972 | 0.027972 | 0.0 | 8.00 Comm | 0.012162 | 0.012162 | 0.012162 | 0.0 | 3.48 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.12 Other | | 0.03048 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 273592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273592 -516.54899 -516.54899 61.749474 647.75667 281.55128 -744.05953 -516.54899 0 273600 -516.55064 -516.55064 275.58779 205.67849 606.76368 14.321198 -516.55064 0 273700 -516.55143 -516.55143 -1.1402205 -2.4066952 -1.1679972 0.15403089 -516.55143 0 273800 -516.55144 -516.55144 0.34871183 -1.2222977 1.6662238 0.6022094 -516.55144 0 273900 -516.55144 -516.55144 0.31218848 0.22258207 0.31268277 0.4013006 -516.55144 0 274000 -516.55144 -516.55144 0.045831191 0.051184948 -0.019620698 0.10592932 -516.55144 0 274100 -516.55144 -516.55144 0.021089019 -0.030458367 0.039729528 0.053995894 -516.55144 0 274200 -516.55144 -516.55144 0.0049820543 0.0084353518 0.0056833348 0.00082747631 -516.55144 0 274300 -516.55144 -516.55144 0.00021229385 -0.0046019929 0.0057779026 -0.00053902811 -516.55144 0 274370 -516.55144 -516.55144 4.7552752e-06 6.5698779e-06 8.045585e-06 -3.496373e-07 -516.55144 0 Loop time of 0.505811 on 1 procs for 778 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.54899165 -516.551438618 -516.551438618 Force two-norm initial, final = 0.837526 2.93275e-08 Force max component initial, final = 0.591396 6.39379e-09 Final line search alpha, max atom move = 1 6.39379e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38995 | 0.38995 | 0.38995 | 0.0 | 77.09 Neigh | 0.019981 | 0.019981 | 0.019981 | 0.0 | 3.95 Comm | 0.015949 | 0.015949 | 0.015949 | 0.0 | 3.15 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.14 Other | | 0.07906 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274370 -516.59123 -516.59123 238.24055 954.5054 320.56183 -560.34559 -516.59123 0 274400 -516.59258 -516.59258 -42.173487 16.670811 18.946095 -162.13737 -516.59258 0 274500 -516.59269 -516.59269 -11.555344 -13.961627 -11.347022 -9.3573833 -516.59269 0 274600 -516.5927 -516.5927 1.3671406 1.2928649 0.71047004 2.0980867 -516.5927 0 274700 -516.5927 -516.5927 -0.3030749 0.066180471 -0.38115003 -0.59425515 -516.5927 0 274800 -516.5927 -516.5927 -0.035964721 -0.0099090244 -0.065933429 -0.03205171 -516.5927 0 274900 -516.5927 -516.5927 -0.00014162069 -0.00058322464 -6.8233639e-05 0.00022659621 -516.5927 0 275000 -516.5927 -516.5927 -1.3624904e-06 9.1016711e-06 -6.6259482e-06 -6.5631943e-06 -516.5927 0 275100 -516.5927 -516.5927 3.8399631e-08 -1.7463891e-08 3.4938171e-07 -2.1671892e-07 -516.5927 0 275200 -516.5927 -516.5927 -7.7187118e-09 -3.7617092e-09 -1.0074526e-08 -9.3199004e-09 -516.5927 0 275212 -516.5927 -516.5927 -1.5585473e-09 -1.7405361e-10 -2.4841555e-11 -4.4767469e-09 -516.5927 0 Loop time of 0.438176 on 1 procs for 842 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 = -516.591234742 -516.592699309 -516.592699309 Force two-norm initial, final = 0.927383 4.32421e-12 Force max component initial, final = 0.758586 3.55909e-12 Final line search alpha, max atom move = 1 3.55909e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35333 | 0.35333 | 0.35333 | 0.0 | 80.64 Neigh | 0.019444 | 0.019444 | 0.019444 | 0.0 | 4.44 Comm | 0.017087 | 0.017087 | 0.017087 | 0.0 | 3.90 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.17 Other | | 0.04744 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 275212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275212 -516.63207 -516.63207 245.40584 988.84991 278.63971 -531.27208 -516.63207 0 275300 -516.63344 -516.63344 0.83845955 7.6662823 -3.1412783 -2.0096253 -516.63344 0 275400 -516.63344 -516.63344 -0.057511511 0.52468064 0.17508646 -0.87230164 -516.63344 0 275500 -516.63344 -516.63344 -0.02187285 -0.33046451 0.023660719 0.24118524 -516.63344 0 275587 -516.63344 -516.63344 0.0037933064 0.0034249293 0.0052558426 0.0026991473 -516.63344 0 Loop time of 0.207729 on 1 procs for 375 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.632068376 -516.633443071 -516.633443071 Force two-norm initial, final = 0.929702 1.87388e-05 Force max component initial, final = 0.785915 5.22265e-06 Final line search alpha, max atom move = 1 5.22265e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16212 | 0.16212 | 0.16212 | 0.0 | 78.05 Neigh | 0.013554 | 0.013554 | 0.013554 | 0.0 | 6.52 Comm | 0.009028 | 0.009028 | 0.009028 | 0.0 | 4.35 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.15 Other | | 0.02267 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 51 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275587 -516.67171 -516.67171 66.467308 683.15731 156.8107 -640.56609 -516.67171 0 275600 -516.67324 -516.67324 49.689052 108.45775 239.32901 -198.71961 -516.67324 0 275700 -516.67362 -516.67362 -8.5270387 0.76936617 -16.542744 -9.8077381 -516.67362 0 275800 -516.67363 -516.67363 -0.37266179 0.0041082159 -3.0474153 1.9253217 -516.67363 0 275900 -516.67363 -516.67363 0.0072424975 -0.013003245 0.024499648 0.010231089 -516.67363 0 Loop time of 0.210456 on 1 procs for 313 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.671711657 -516.673632825 -516.673632825 Force two-norm initial, final = 0.772951 2.88012e-05 Force max component initial, final = 0.542984 1.94712e-05 Final line search alpha, max atom move = 1 1.94712e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14447 | 0.14447 | 0.14447 | 0.0 | 68.64 Neigh | 0.014719 | 0.014719 | 0.014719 | 0.0 | 6.99 Comm | 0.0074284 | 0.0074284 | 0.0074284 | 0.0 | 3.53 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.12 Other | | 0.04354 | | | 20.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275900 -516.71267 -516.71267 -176.58268 233.82086 34.186862 -797.75576 -516.71267 0 276000 -516.71557 -516.71557 -26.31356 13.35481 17.851839 -110.14733 -516.71557 0 276100 -516.7156 -516.7156 2.0596673 2.0521794 2.1598442 1.9669782 -516.7156 0 276200 -516.7156 -516.7156 -0.13250661 0.0013383228 -0.13387052 -0.26498763 -516.7156 0 276300 -516.7156 -516.7156 -0.15346727 -0.19524641 -0.13828893 -0.12686647 -516.7156 0 276400 -516.7156 -516.7156 0.0016039655 0.0023221694 0.0011420154 0.0013477117 -516.7156 0 276500 -516.7156 -516.7156 4.7691935e-06 -4.2577205e-05 4.0012764e-05 1.6872022e-05 -516.7156 0 276600 -516.7156 -516.7156 1.7425491e-07 -8.636652e-06 -1.407222e-06 1.0566639e-05 -516.7156 0 276700 -516.7156 -516.7156 -6.7153912e-08 -7.6116031e-08 2.6145247e-08 -1.5149095e-07 -516.7156 0 276800 -516.7156 -516.7156 4.0562945e-09 4.9301247e-09 -2.9433168e-09 1.0182075e-08 -516.7156 0 276806 -516.7156 -516.7156 3.8361289e-09 1.3602765e-08 1.991691e-09 -4.0860693e-09 -516.7156 0 Loop time of 0.572431 on 1 procs for 906 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.712666737 -516.715598421 -516.715598421 Force two-norm initial, final = 0.693025 1.22614e-11 Force max component initial, final = 0.634021 1.08071e-11 Final line search alpha, max atom move = 1 1.08071e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42687 | 0.42687 | 0.42687 | 0.0 | 74.57 Neigh | 0.040099 | 0.040099 | 0.040099 | 0.0 | 7.01 Comm | 0.028344 | 0.028344 | 0.028344 | 0.0 | 4.95 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.13 Other | | 0.07619 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276806 -516.7547 -516.7547 -482.33776 -370.54417 -74.877857 -1001.5913 -516.7547 0 276900 -516.75923 -516.75923 7.6457139 5.9333169 35.058684 -18.054859 -516.75923 0 277000 -516.75927 -516.75927 -0.36957497 -2.9568599 -1.838478 3.6866131 -516.75927 0 277100 -516.75927 -516.75927 -2.0041984 -5.0998739 0.88649486 -1.7992161 -516.75927 0 277200 -516.75927 -516.75927 0.062175342 0.047536294 -0.18534074 0.32433047 -516.75927 0 277300 -516.75927 -516.75927 0.0023223395 0.0013856334 0.0033789951 0.00220239 -516.75927 0 277400 -516.75927 -516.75927 1.1547983e-06 1.2149655e-06 -5.983647e-08 2.3092658e-06 -516.75927 0 277500 -516.75927 -516.75927 7.8850921e-07 1.8894919e-06 9.9857544e-07 -5.2253968e-07 -516.75927 0 277520 -516.75927 -516.75927 -1.6089722e-08 4.8005273e-08 -1.0237991e-07 6.1054654e-09 -516.75927 0 Loop time of 0.377482 on 1 procs for 714 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 = -516.754701671 -516.759272249 -516.759272249 Force two-norm initial, final = 0.889003 1.1403e-10 Force max component initial, final = 0.795831 8.13104e-11 Final line search alpha, max atom move = 1 8.13104e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28499 | 0.28499 | 0.28499 | 0.0 | 75.50 Neigh | 0.028546 | 0.028546 | 0.028546 | 0.0 | 7.56 Comm | 0.017616 | 0.017616 | 0.017616 | 0.0 | 4.67 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.16 Other | | 0.04559 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277520 -516.79916 -516.79916 -638.32278 -718.10657 -122.77557 -1074.0862 -516.79916 0 277600 -516.80405 -516.80405 -30.392926 -25.615793 -49.00285 -16.560135 -516.80405 0 277700 -516.8042 -516.8042 8.1295823 -0.82627479 14.869533 10.345488 -516.8042 0 277800 -516.8042 -516.8042 1.2344622 0.89532105 1.3623832 1.4456822 -516.8042 0 277900 -516.8042 -516.8042 -0.0026356859 0.06687297 -0.085893376 0.011113348 -516.8042 0 278000 -516.8042 -516.8042 -3.73165e-05 -8.5092729e-05 -2.2826338e-06 -2.4574138e-05 -516.8042 0 278100 -516.8042 -516.8042 -1.1396986e-06 -1.4335187e-06 -8.1950466e-07 -1.1660726e-06 -516.8042 0 278187 -516.8042 -516.8042 -2.4622126e-08 -5.657993e-09 -2.3878186e-08 -4.4330199e-08 -516.8042 0 Loop time of 0.375035 on 1 procs for 667 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 = -516.799155637 -516.804201519 -516.804201519 Force two-norm initial, final = 1.06663 4.09257e-11 Force max component initial, final = 0.853058 3.5202e-11 Final line search alpha, max atom move = 1 3.5202e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28364 | 0.28364 | 0.28364 | 0.0 | 75.63 Neigh | 0.02854 | 0.02854 | 0.02854 | 0.0 | 7.61 Comm | 0.017909 | 0.017909 | 0.017909 | 0.0 | 4.78 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.17 Other | | 0.04422 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278187 -516.83945 -516.83945 -435.63051 -558.22924 -1.4982342 -747.16407 -516.83945 0 278200 -516.84102 -516.84102 39.774351 90.719137 -51.507388 80.111304 -516.84102 0 278300 -516.84149 -516.84149 -1.2427717 0.48277369 0.66032559 -4.8714143 -516.84149 0 278400 -516.8415 -516.8415 1.7377165 1.5252773 2.2361301 1.4517423 -516.8415 0 278500 -516.8415 -516.8415 -0.46535759 -0.2720262 -0.55664158 -0.56740497 -516.8415 0 278600 -516.8415 -516.8415 0.00015499069 -0.00014812324 0.00045931556 0.00015377974 -516.8415 0 278700 -516.8415 -516.8415 2.1909848e-06 -2.6111056e-05 1.5067608e-05 1.7616402e-05 -516.8415 0 278793 -516.8415 -516.8415 -1.2063789e-07 -9.603335e-09 -5.2049029e-08 -3.0026131e-07 -516.8415 0 Loop time of 0.356888 on 1 procs for 606 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.839447376 -516.84149567 -516.84149567 Force two-norm initial, final = 0.762855 2.42642e-10 Force max component initial, final = 0.593104 2.38328e-10 Final line search alpha, max atom move = 1 2.38328e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28457 | 0.28457 | 0.28457 | 0.0 | 79.74 Neigh | 0.020453 | 0.020453 | 0.020453 | 0.0 | 5.73 Comm | 0.013112 | 0.013112 | 0.013112 | 0.0 | 3.67 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.16 Other | | 0.03808 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 73 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 : 278793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278793 -516.85536 -516.85536 -264.38166 -538.14243 146.7444 -401.74695 -516.85536 0 278800 -516.85572 -516.85572 16.361721 -9.275387 38.710788 19.649763 -516.85572 0 278900 -516.85589 -516.85589 -0.68851081 -2.0962004 -0.16748734 0.19815532 -516.85589 0 279000 -516.85589 -516.85589 0.13190029 -0.0044279603 0.50369322 -0.10356437 -516.85589 0 279100 -516.85589 -516.85589 -0.021034429 -0.018568772 -0.020064154 -0.024470361 -516.85589 0 279174 -516.85589 -516.85589 -0.0027249183 -0.010585395 0.0017660532 0.00064458695 -516.85589 0 Loop time of 0.322824 on 1 procs for 381 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.855364329 -516.855888382 -516.855888382 Force two-norm initial, final = 0.552739 9.69705e-06 Force max component initial, final = 0.42705 8.40024e-06 Final line search alpha, max atom move = 1 8.40024e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23941 | 0.23941 | 0.23941 | 0.0 | 74.16 Neigh | 0.030674 | 0.030674 | 0.030674 | 0.0 | 9.50 Comm | 0.03111 | 0.03111 | 0.03111 | 0.0 | 9.64 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.09 Other | | 0.02127 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 279174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279174 -516.84015 -516.84015 -267.45647 -801.22115 176.87084 -178.01911 -516.84015 0 279200 -516.84031 -516.84031 36.799727 55.441734 42.065054 12.892394 -516.84031 0 279300 -516.84032 -516.84032 -0.29595322 -0.88510592 0.26417042 -0.26692416 -516.84032 0 279400 -516.84032 -516.84032 -0.089539329 -0.1775626 -0.10406808 0.013012694 -516.84032 0 279500 -516.84032 -516.84032 -0.04795699 -0.078142437 -0.024008679 -0.041719854 -516.84032 0 279600 -516.84032 -516.84032 -0.003937875 -0.001498929 -0.0077390034 -0.0025756926 -516.84032 0 279700 -516.84032 -516.84032 -0.00027451112 -0.00046509207 -1.100651e-05 -0.00034743478 -516.84032 0 279734 -516.84032 -516.84032 -3.272244e-05 7.2806106e-07 -0.00016996863 7.1073251e-05 -516.84032 0 Loop time of 0.343609 on 1 procs for 560 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.840151579 -516.840321192 -516.840321192 Force two-norm initial, final = 0.666828 1.48201e-07 Force max component initial, final = 0.635711 1.34816e-07 Final line search alpha, max atom move = 1 1.34816e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2797 | 0.2797 | 0.2797 | 0.0 | 81.40 Neigh | 0.0067668 | 0.0067668 | 0.0067668 | 0.0 | 1.97 Comm | 0.011013 | 0.011013 | 0.011013 | 0.0 | 3.21 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.15 Other | | 0.04552 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 279734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279734 -516.77326 -516.77326 384.53611 175.75913 109.66371 868.18551 -516.77326 0 279800 -516.77595 -516.77595 -2.5657162 31.096436 -32.240677 -6.5529068 -516.77595 0 279900 -516.77602 -516.77602 0.092387207 0.61140269 -1.0243704 0.69012928 -516.77602 0 280000 -516.77602 -516.77602 -0.1654412 -0.13924738 -0.18882228 -0.16825392 -516.77602 0 280100 -516.77602 -516.77602 0.0028515759 0.041537269 -0.032228924 -0.00075361675 -516.77602 0 280200 -516.77602 -516.77602 -1.9000904e-05 -1.8052329e-05 -1.4703991e-05 -2.4246391e-05 -516.77602 0 280300 -516.77602 -516.77602 -3.135637e-07 -1.5352574e-06 -6.6576421e-07 1.2603305e-06 -516.77602 0 280388 -516.77602 -516.77602 -1.5555219e-09 -6.845854e-09 -2.1425404e-09 4.3218288e-09 -516.77602 0 Loop time of 0.350805 on 1 procs for 654 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 = -516.773256569 -516.776018955 -516.776018955 Force two-norm initial, final = 0.741928 8.83289e-12 Force max component initial, final = 0.688737 5.43261e-12 Final line search alpha, max atom move = 1 5.43261e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27676 | 0.27676 | 0.27676 | 0.0 | 78.89 Neigh | 0.021371 | 0.021371 | 0.021371 | 0.0 | 6.09 Comm | 0.013358 | 0.013358 | 0.013358 | 0.0 | 3.81 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.17 Other | | 0.03862 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 81 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280388 -516.73167 -516.73167 -178.75349 -701.67388 34.333403 131.08 -516.73167 0 280400 -516.73183 -516.73183 -17.776976 -121.46593 -12.814775 80.949774 -516.73183 0 280500 -516.73186 -516.73186 -0.074388657 -0.3578976 -0.035355497 0.17008713 -516.73186 0 280600 -516.73186 -516.73186 -0.036581993 -0.17079603 0.058523071 0.0025269749 -516.73186 0 280651 -516.73186 -516.73186 0.0048133284 0.0062257096 0.012368548 -0.0041542724 -516.73186 0 Loop time of 0.143891 on 1 procs for 263 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.731667074 -516.731855386 -516.731855386 Force two-norm initial, final = 0.569017 2.3024e-05 Force max component initial, final = 0.556809 9.81336e-06 Final line search alpha, max atom move = 1 9.81336e-06 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11648 | 0.11648 | 0.11648 | 0.0 | 80.95 Neigh | 0.0054471 | 0.0054471 | 0.0054471 | 0.0 | 3.79 Comm | 0.005424 | 0.005424 | 0.005424 | 0.0 | 3.77 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.04 Modify | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.16 Other | | 0.01625 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 280651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280651 -516.67487 -516.67487 -31.550293 -518.82377 0.078109882 424.09478 -516.67487 0 280700 -516.6757 -516.6757 6.0547119 -13.778123 29.661314 2.2809448 -516.6757 0 280800 -516.67574 -516.67574 0.69976056 -1.996163 -2.0006338 6.0960784 -516.67574 0 280900 -516.67574 -516.67574 -0.012612585 -0.19383187 0.12527538 0.03071874 -516.67574 0 281000 -516.67574 -516.67574 -0.046929304 -0.029953723 -0.054157805 -0.056676385 -516.67574 0 281100 -516.67574 -516.67574 -0.00084929878 0.001307349 -0.0022877138 -0.0015675316 -516.67574 0 281200 -516.67574 -516.67574 1.2037551e-05 0.00012712999 -0.00010021715 9.1998117e-06 -516.67574 0 281300 -516.67574 -516.67574 -2.5270109e-05 2.5171097e-05 -5.5679742e-05 -4.5301681e-05 -516.67574 0 281326 -516.67574 -516.67574 -1.8356753e-06 1.1984588e-06 -1.5056468e-06 -5.199838e-06 -516.67574 0 Loop time of 0.342119 on 1 procs for 675 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 = -516.674869401 -516.675742591 -516.675742591 Force two-norm initial, final = 0.544185 8.77092e-09 Force max component initial, final = 0.411682 4.12546e-09 Final line search alpha, max atom move = 1 4.12546e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27433 | 0.27433 | 0.27433 | 0.0 | 80.18 Neigh | 0.014352 | 0.014352 | 0.014352 | 0.0 | 4.19 Comm | 0.01311 | 0.01311 | 0.01311 | 0.0 | 3.83 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.17 Other | | 0.03963 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 281326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281326 -516.6162 -516.6162 63.604763 -378.84443 -51.227432 620.88615 -516.6162 0 281400 -516.61801 -516.61801 -13.731802 78.100879 -9.7527052 -109.54358 -516.61801 0 281500 -516.61804 -516.61804 1.1205777 1.7410091 1.0344884 0.58623557 -516.61804 0 281600 -516.61804 -516.61804 -0.83970628 -1.2291622 -1.0035159 -0.2864407 -516.61804 0 281700 -516.61804 -516.61804 -0.014027582 -0.055440408 0.013614029 -0.00025636669 -516.61804 0 281800 -516.61804 -516.61804 -0.019458793 -0.0084141807 -0.023251996 -0.026710202 -516.61804 0 281900 -516.61804 -516.61804 -0.011934535 -0.018114727 0.017726314 -0.035415193 -516.61804 0 281922 -516.61804 -516.61804 -0.0053232165 -0.00065770601 -0.010875883 -0.0044360605 -516.61804 0 Loop time of 0.321846 on 1 procs for 596 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.616196009 -516.618042177 -516.618042177 Force two-norm initial, final = 0.601972 1.00164e-05 Force max component initial, final = 0.4927 8.63179e-06 Final line search alpha, max atom move = 1 8.63179e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25552 | 0.25552 | 0.25552 | 0.0 | 79.39 Neigh | 0.015585 | 0.015585 | 0.015585 | 0.0 | 4.84 Comm | 0.012506 | 0.012506 | 0.012506 | 0.0 | 3.89 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.04 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.17 Other | | 0.03756 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 281922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281922 -516.56739 -516.56739 181.54472 -150.65075 -109.05302 804.33791 -516.56739 0 282000 -516.57061 -516.57061 -3.0777192 1.0468473 13.537079 -23.817084 -516.57061 0 282100 -516.57071 -516.57071 -1.5523362 -1.0025041 -2.1192917 -1.5352127 -516.57071 0 282200 -516.57071 -516.57071 -0.2365096 0.56590209 -0.57457103 -0.70085986 -516.57071 0 282300 -516.57071 -516.57071 0.33928524 0.47018465 -0.58537198 1.1330431 -516.57071 0 282400 -516.57071 -516.57071 0.0071730661 0.011251044 0.020026146 -0.0097579925 -516.57071 0 282500 -516.57071 -516.57071 -5.4880297e-05 0.00010212423 -5.8706594e-05 -0.00020805853 -516.57071 0 282600 -516.57071 -516.57071 2.9796732e-06 1.4331778e-06 2.8017576e-06 4.7040841e-06 -516.57071 0 282700 -516.57071 -516.57071 1.1233709e-07 -6.0244545e-08 2.4931549e-07 1.4794032e-07 -516.57071 0 282800 -516.57071 -516.57071 2.424495e-09 4.5793478e-09 1.8261756e-09 8.6796176e-10 -516.57071 0 282811 -516.57071 -516.57071 -8.6804047e-09 -1.3529408e-08 2.759224e-09 -1.527103e-08 -516.57071 0 Loop time of 0.508817 on 1 procs for 889 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 = -516.567387584 -516.570711569 -516.570711569 Force two-norm initial, final = 0.688873 1.73573e-11 Force max component initial, final = 0.63839 1.21197e-11 Final line search alpha, max atom move = 1 1.21197e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40812 | 0.40812 | 0.40812 | 0.0 | 80.21 Neigh | 0.025565 | 0.025565 | 0.025565 | 0.0 | 5.02 Comm | 0.018672 | 0.018672 | 0.018672 | 0.0 | 3.67 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.15 Other | | 0.05551 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282811 -516.54252 -516.54252 331.94026 174.14998 -154.80554 976.47635 -516.54252 0 282900 -516.5474 -516.5474 4.6482291 -11.229195 9.591879 15.582004 -516.5474 0 283000 -516.54757 -516.54757 5.1876911 14.606952 -0.30963214 1.265754 -516.54757 0 283100 -516.54757 -516.54757 -0.11013287 -1.3690114 -2.0274753 3.0660881 -516.54757 0 283200 -516.54757 -516.54757 0.08336161 0.22663416 0.054544698 -0.031094025 -516.54757 0 283300 -516.54757 -516.54757 0.052458051 0.051370213 0.051569726 0.054434215 -516.54757 0 283400 -516.54757 -516.54757 0.052227766 0.055723381 0.061616151 0.039343768 -516.54757 0 283500 -516.54757 -516.54757 0.048349278 0.063677707 0.039178967 0.042191159 -516.54757 0 283600 -516.54757 -516.54757 -0.00078892493 0.002914045 -0.0018071043 -0.0034737155 -516.54757 0 283700 -516.54757 -516.54757 -8.535875e-05 0.00039774846 -5.9870347e-05 -0.00059395436 -516.54757 0 283800 -516.54757 -516.54757 -1.4540508e-05 3.502636e-05 4.6231821e-06 -8.3271066e-05 -516.54757 0 283900 -516.54757 -516.54757 -7.6139168e-07 -2.0853735e-06 -5.2240021e-07 3.2359869e-07 -516.54757 0 283946 -516.54757 -516.54757 -5.2918827e-08 5.3821279e-07 -9.5097815e-07 2.5400889e-07 -516.54757 0 Loop time of 0.615065 on 1 procs for 1135 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 = -516.54251601 -516.547574455 -516.547574455 Force two-norm initial, final = 0.836722 8.95722e-10 Force max component initial, final = 0.77527 7.55453e-10 Final line search alpha, max atom move = 1 7.55453e-10 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49952 | 0.49952 | 0.49952 | 0.0 | 81.21 Neigh | 0.02472 | 0.02472 | 0.02472 | 0.0 | 4.02 Comm | 0.02231 | 0.02231 | 0.02231 | 0.0 | 3.63 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.15 Other | | 0.06742 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 283946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283946 -516.54524 -516.54524 241.6428 217.09709 -182.25131 690.08262 -516.54524 0 284000 -516.54738 -516.54738 -24.716652 -34.715347 38.322813 -77.757421 -516.54738 0 284100 -516.54752 -516.54752 0.22968377 -0.05931668 -0.25371024 1.0020782 -516.54752 0 284200 -516.54752 -516.54752 -0.1453139 -0.11881653 -0.21076442 -0.10636075 -516.54752 0 284300 -516.54752 -516.54752 -0.033245467 0.0045278917 -0.013122957 -0.091141337 -516.54752 0 284400 -516.54752 -516.54752 -0.00084386039 5.6234665e-05 -0.00056387169 -0.0020239441 -516.54752 0 284500 -516.54752 -516.54752 -1.6564206e-05 -1.0252188e-05 -2.4735019e-05 -1.4705411e-05 -516.54752 0 284600 -516.54752 -516.54752 -3.0501854e-08 -4.8046662e-08 -3.1795188e-08 -1.1663711e-08 -516.54752 0 284700 -516.54752 -516.54752 -1.7120987e-09 -6.8632998e-09 3.2561594e-10 1.4013877e-09 -516.54752 0 284756 -516.54752 -516.54752 1.2958886e-08 2.1103534e-08 3.6406177e-09 1.4132505e-08 -516.54752 0 Loop time of 0.676278 on 1 procs for 810 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 = -516.545239258 -516.547524927 -516.547524927 Force two-norm initial, final = 0.618715 2.06064e-11 Force max component initial, final = 0.548153 1.67667e-11 Final line search alpha, max atom move = 1 1.67667e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55574 | 0.55574 | 0.55574 | 0.0 | 82.18 Neigh | 0.048707 | 0.048707 | 0.048707 | 0.0 | 7.20 Comm | 0.017911 | 0.017911 | 0.017911 | 0.0 | 2.65 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.11 Other | | 0.05303 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284756 -516.55591 -516.55591 140.60607 199.82563 -193.91599 415.90856 -516.55591 0 284800 -516.55662 -516.55662 29.91949 47.393641 62.409018 -20.04419 -516.55662 0 284900 -516.55666 -516.55666 -7.1287744 -2.7217613 -13.181648 -5.4829142 -516.55666 0 285000 -516.55666 -516.55666 0.14945716 0.36681466 -0.22518907 0.30674589 -516.55666 0 285100 -516.55666 -516.55666 -0.32344066 -0.57036808 -0.65241342 0.25245951 -516.55666 0 285200 -516.55666 -516.55666 -0.22209618 -0.2268015 -0.4170787 -0.022408358 -516.55666 0 285300 -516.55666 -516.55666 -0.089297162 -0.084567888 -0.064355752 -0.11896785 -516.55666 0 285400 -516.55666 -516.55666 -0.031515816 -0.04273951 0.0049792293 -0.056787166 -516.55666 0 285500 -516.55666 -516.55666 0.019787143 -0.0071872839 0.031092677 0.035456035 -516.55666 0 285600 -516.55666 -516.55666 8.8062469e-06 4.0142992e-05 -2.4062318e-05 1.0338066e-05 -516.55666 0 285692 -516.55666 -516.55666 -1.1604631e-08 -9.9194366e-08 -8.4005859e-08 1.4838633e-07 -516.55666 0 Loop time of 0.843364 on 1 procs for 936 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.555909297 -516.556663158 -516.556663158 Force two-norm initial, final = 0.411683 2.44464e-10 Force max component initial, final = 0.330468 1.17901e-10 Final line search alpha, max atom move = 1 1.17901e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6867 | 0.6867 | 0.6867 | 0.0 | 81.42 Neigh | 0.031426 | 0.031426 | 0.031426 | 0.0 | 3.73 Comm | 0.049561 | 0.049561 | 0.049561 | 0.0 | 5.88 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.11 Other | | 0.07462 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 285692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285692 -516.56223 -516.56223 71.304017 137.01594 -122.34242 199.23853 -516.56223 0 285700 -516.56234 -516.56234 -17.401963 -21.843225 -17.689009 -12.673656 -516.56234 0 285800 -516.5624 -516.5624 -2.6122455 -1.9819567 -5.0532368 -0.80154283 -516.5624 0 285900 -516.5624 -516.5624 -0.11004421 -0.44765189 0.12581634 -0.0082970674 -516.5624 0 286000 -516.5624 -516.5624 -0.0081286719 0.15208158 -0.17426596 -0.0022016406 -516.5624 0 286100 -516.5624 -516.5624 0.0400599 0.1571275 0.0052271363 -0.042174934 -516.5624 0 286190 -516.5624 -516.5624 0.0020394029 -0.0039689521 0.0018146857 0.0082724749 -516.5624 0 Loop time of 0.301887 on 1 procs for 498 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.562228891 -516.562396379 -516.562396379 Force two-norm initial, final = 0.22123 7.72193e-06 Force max component initial, final = 0.158333 6.574e-06 Final line search alpha, max atom move = 1 6.574e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24773 | 0.24773 | 0.24773 | 0.0 | 82.06 Neigh | 0.010344 | 0.010344 | 0.010344 | 0.0 | 3.43 Comm | 0.010456 | 0.010456 | 0.010456 | 0.0 | 3.46 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.15 Other | | 0.0328 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 286190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286190 -516.55843 -516.55843 -50.69911 -97.610231 81.591398 -136.0785 -516.55843 0 286200 -516.55849 -516.55849 -37.292663 8.4272928 -47.189897 -73.115385 -516.55849 0 286300 -516.55851 -516.55851 -3.4789736 0.30161765 -2.4969862 -8.2415522 -516.55851 0 286400 -516.55851 -516.55851 -0.3211761 -0.77845868 0.37050172 -0.55557134 -516.55851 0 286500 -516.55851 -516.55851 -0.18459207 -0.55038268 -0.14793865 0.14454512 -516.55851 0 286600 -516.55851 -516.55851 -0.006510706 -0.011261868 0.0051013249 -0.013371575 -516.55851 0 286612 -516.55851 -516.55851 -0.0042390645 0.01038458 -0.015004276 -0.0080974979 -516.55851 0 Loop time of 0.262939 on 1 procs for 422 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.55842841 -516.558509748 -516.558509748 Force two-norm initial, final = 0.152019 2.18019e-05 Force max component initial, final = 0.108148 1.19235e-05 Final line search alpha, max atom move = 1 1.19235e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21204 | 0.21204 | 0.21204 | 0.0 | 80.64 Neigh | 0.0079017 | 0.0079017 | 0.0079017 | 0.0 | 3.01 Comm | 0.0094023 | 0.0094023 | 0.0094023 | 0.0 | 3.58 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.17 Other | | 0.03308 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 286612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286612 -516.54862 -516.54862 -91.655396 -156.45371 202.35162 -320.8641 -516.54862 0 286700 -516.54912 -516.54912 -9.4386807 -25.525938 3.6668408 -6.456945 -516.54912 0 286800 -516.54913 -516.54913 -0.17271149 -0.09014462 0.34889329 -0.77688314 -516.54913 0 286900 -516.54913 -516.54913 0.12372121 0.12255714 0.13112781 0.11747866 -516.54913 0 287000 -516.54913 -516.54913 0.00064016775 0.0043654249 -0.0034882552 0.0010433335 -516.54913 0 287100 -516.54913 -516.54913 1.1121781e-06 3.1126933e-06 1.6728989e-06 -1.4490578e-06 -516.54913 0 287200 -516.54913 -516.54913 -1.3317173e-08 -5.193489e-09 -1.0613137e-08 -2.4144893e-08 -516.54913 0 287300 -516.54913 -516.54913 -1.8275451e-08 -4.7601313e-08 3.4060636e-09 -1.0631105e-08 -516.54913 0 287400 -516.54913 -516.54913 8.2841052e-09 7.4057571e-09 9.162517e-09 8.2840415e-09 -516.54913 0 287416 -516.54913 -516.54913 3.9090819e-09 1.7072824e-08 -8.1080267e-10 -4.5347757e-09 -516.54913 0 Loop time of 0.513251 on 1 procs for 804 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 = -516.548620422 -516.549129562 -516.549129562 Force two-norm initial, final = 0.336208 1.41571e-11 Force max component initial, final = 0.254992 1.35671e-11 Final line search alpha, max atom move = 1 1.35671e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40753 | 0.40753 | 0.40753 | 0.0 | 79.40 Neigh | 0.021835 | 0.021835 | 0.021835 | 0.0 | 4.25 Comm | 0.019247 | 0.019247 | 0.019247 | 0.0 | 3.75 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.17 Other | | 0.06357 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 287416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287416 -516.54453 -516.54453 -157.06314 -155.55222 203.97359 -519.61079 -516.54453 0 287500 -516.54598 -516.54598 5.8471897 11.344265 26.817053 -20.619749 -516.54598 0 287600 -516.54601 -516.54601 2.4306471 1.9439699 3.802942 1.5450293 -516.54601 0 287700 -516.54601 -516.54601 1.7343078 2.362756 1.5410774 1.2990901 -516.54601 0 287800 -516.54601 -516.54601 0.015999785 0.019253692 0.030544893 -0.0017992306 -516.54601 0 287900 -516.54601 -516.54601 0.0068227414 0.0075699528 0.00472992 0.0081683514 -516.54601 0 288000 -516.54601 -516.54601 1.1586003e-06 4.7942045e-06 -3.0107036e-06 1.6923e-06 -516.54601 0 288100 -516.54601 -516.54601 6.8944787e-08 -1.2590973e-07 2.6998893e-07 6.2755154e-08 -516.54601 0 288200 -516.54601 -516.54601 -2.7882025e-09 -2.7824392e-09 1.3536305e-09 -6.9357988e-09 -516.54601 0 288207 -516.54601 -516.54601 1.394548e-09 1.8024119e-09 -3.0885086e-09 5.4697407e-09 -516.54601 0 Loop time of 0.584932 on 1 procs for 791 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.544527291 -516.546009436 -516.546009436 Force two-norm initial, final = 0.480013 1.38107e-11 Force max component initial, final = 0.412884 4.34626e-12 Final line search alpha, max atom move = 1 4.34626e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45972 | 0.45972 | 0.45972 | 0.0 | 78.59 Neigh | 0.028594 | 0.028594 | 0.028594 | 0.0 | 4.89 Comm | 0.022945 | 0.022945 | 0.022945 | 0.0 | 3.92 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.14 Other | | 0.07272 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 91 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 : 288207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288207 -516.55859 -516.55859 -254.73208 -164.00351 185.48506 -785.67779 -516.55859 0 288300 -516.56219 -516.56219 7.4759892 33.40017 -8.7968459 -2.1753568 -516.56219 0 288400 -516.56223 -516.56223 -1.7834242 1.1367343 -4.1901073 -2.2968994 -516.56223 0 288500 -516.56223 -516.56223 -0.1069634 -0.096075787 -0.083157244 -0.14165717 -516.56223 0 288600 -516.56223 -516.56223 0.0027886839 0.007852053 0.0034436172 -0.0029296185 -516.56223 0 288700 -516.56223 -516.56223 0.00074337493 0.00016575512 0.0020931652 -2.8795534e-05 -516.56223 0 288800 -516.56223 -516.56223 1.1024655e-07 3.2158179e-07 3.1067925e-08 -2.191006e-08 -516.56223 0 288900 -516.56223 -516.56223 4.0099715e-09 9.1565502e-09 -7.9212177e-09 1.0794582e-08 -516.56223 0 288923 -516.56223 -516.56223 1.7039971e-09 -8.7750827e-10 2.7359104e-09 3.2535893e-09 -516.56223 0 Loop time of 0.492041 on 1 procs for 716 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.558594794 -516.562231073 -516.562231073 Force two-norm initial, final = 0.687534 4.67815e-12 Force max component initial, final = 0.624151 2.58459e-12 Final line search alpha, max atom move = 1 2.58459e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37182 | 0.37182 | 0.37182 | 0.0 | 75.57 Neigh | 0.039628 | 0.039628 | 0.039628 | 0.0 | 8.05 Comm | 0.02808 | 0.02808 | 0.02808 | 0.0 | 5.71 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.14 Other | | 0.05172 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 288923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288923 -516.59981 -516.59981 -224.18772 7.3110987 127.18143 -807.05568 -516.59981 0 289000 -516.60306 -516.60306 95.393172 48.433053 196.89716 40.849299 -516.60306 0 289100 -516.60311 -516.60311 8.6280356 10.635371 13.764793 1.4839429 -516.60311 0 289200 -516.60311 -516.60311 0.60545553 0.53497697 -0.61664853 1.8980382 -516.60311 0 289300 -516.60311 -516.60311 0.2064202 1.470822 -0.36169974 -0.48986167 -516.60311 0 289400 -516.60311 -516.60311 -0.21224692 -0.25987665 -0.18266882 -0.19419528 -516.60311 0 289500 -516.60311 -516.60311 0.0024712561 0.014143354 -0.0032649238 -0.0034646615 -516.60311 0 289600 -516.60311 -516.60311 0.00081254181 0.0014727378 0.00025239501 0.00071249263 -516.60311 0 289700 -516.60311 -516.60311 -2.3020162e-07 -7.8365202e-08 -1.9536297e-07 -4.168767e-07 -516.60311 0 289776 -516.60311 -516.60311 3.0300592e-09 6.7575896e-09 3.0832292e-09 -7.5064129e-10 -516.60311 0 Loop time of 0.444482 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.599810879 -516.603111559 -516.603111559 Force two-norm initial, final = 0.6863 1.00049e-11 Force max component initial, final = 0.640885 5.36477e-12 Final line search alpha, max atom move = 1 5.36477e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35036 | 0.35036 | 0.35036 | 0.0 | 78.82 Neigh | 0.023535 | 0.023535 | 0.023535 | 0.0 | 5.29 Comm | 0.017729 | 0.017729 | 0.017729 | 0.0 | 3.99 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.18 Other | | 0.05193 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 289776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289776 -516.65497 -516.65497 -90.172262 272.05651 71.009757 -613.58305 -516.65497 0 289800 -516.65661 -516.65661 -15.393457 39.804093 46.189236 -132.1737 -516.65661 0 289900 -516.65679 -516.65679 -6.3859256 -17.957503 -0.38011297 -0.82016067 -516.65679 0 290000 -516.6568 -516.6568 -0.68972818 -0.37952447 -0.60740816 -1.0822519 -516.6568 0 290100 -516.6568 -516.6568 0.031780304 -0.077278658 -0.039446358 0.21206593 -516.6568 0 290200 -516.6568 -516.6568 0.00077901843 0.0031718823 0.0025968004 -0.0034316275 -516.6568 0 290300 -516.6568 -516.6568 2.2151512e-06 -0.00012109447 4.0282643e-05 8.7457285e-05 -516.6568 0 290400 -516.6568 -516.6568 -2.5850377e-06 -2.4770993e-06 -2.4944358e-06 -2.7835781e-06 -516.6568 0 Loop time of 0.320617 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 = -516.654971584 -516.656798825 -516.656798825 Force two-norm initial, final = 0.563496 3.56507e-09 Force max component initial, final = 0.487106 2.20998e-09 Final line search alpha, max atom move = 1 2.20998e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25028 | 0.25028 | 0.25028 | 0.0 | 78.06 Neigh | 0.019763 | 0.019763 | 0.019763 | 0.0 | 6.16 Comm | 0.01296 | 0.01296 | 0.01296 | 0.0 | 4.04 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.18 Other | | 0.03693 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290400 -516.71077 -516.71077 7.1644392 445.59556 18.971446 -443.07369 -516.71077 0 290500 -516.71171 -516.71171 -7.0948269 -8.7164073 -16.638239 4.070166 -516.71171 0 290600 -516.71172 -516.71172 -0.19878284 -1.1186849 -0.058210535 0.58054691 -516.71172 0 290700 -516.71172 -516.71172 -0.41474122 -0.68040297 0.3220515 -0.88587218 -516.71172 0 290800 -516.71172 -516.71172 0.0017300137 0.00012291586 0.0028058707 0.0022612545 -516.71172 0 290900 -516.71172 -516.71172 0.00030968842 0.00043790567 0.00025943258 0.00023172702 -516.71172 0 290959 -516.71172 -516.71172 -0.00016172144 0.00035566207 -0.0004261858 -0.00041464059 -516.71172 0 Loop time of 0.35868 on 1 procs for 559 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.710774563 -516.711716434 -516.711716434 Force two-norm initial, final = 0.514443 5.52364e-07 Force max component initial, final = 0.35369 3.3828e-07 Final line search alpha, max atom move = 1 3.3828e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28886 | 0.28886 | 0.28886 | 0.0 | 80.53 Neigh | 0.011018 | 0.011018 | 0.011018 | 0.0 | 3.07 Comm | 0.01046 | 0.01046 | 0.01046 | 0.0 | 2.92 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.13 Other | | 0.04778 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9447 ave 9447 max 9447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9447 Ave neighs/atom = 81.4397 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 : 290959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290959 -516.75777 -516.75777 111.03583 591.13888 -23.489834 -234.54157 -516.75777 0 291000 -516.75807 -516.75807 2.0821567 3.8640684 3.3759964 -0.9935948 -516.75807 0 291100 -516.75808 -516.75808 0.67957015 -0.37927811 1.5034854 0.91450319 -516.75808 0 291200 -516.75808 -516.75808 0.17869858 0.022837643 0.36492422 0.14833386 -516.75808 0 291277 -516.75808 -516.75808 -0.01682227 -0.014729783 -0.025535924 -0.010201103 -516.75808 0 Loop time of 0.165662 on 1 procs for 318 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 = -516.757770255 -516.758079157 -516.758079157 Force two-norm initial, final = 0.509466 2.76909e-05 Force max component initial, final = 0.469183 2.02699e-05 Final line search alpha, max atom move = 1 2.02699e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13312 | 0.13312 | 0.13312 | 0.0 | 80.36 Neigh | 0.0064292 | 0.0064292 | 0.0064292 | 0.0 | 3.88 Comm | 0.0063009 | 0.0063009 | 0.0063009 | 0.0 | 3.80 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.18 Other | | 0.01948 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9440 Ave neighs/atom = 81.3793 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 : 291277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291277 -516.78515 -516.78515 289.65015 844.5219 -42.448008 66.876546 -516.78515 0 291300 -516.78527 -516.78527 -2.4574448 -1.3036553 -3.0279517 -3.0407273 -516.78527 0 291400 -516.78527 -516.78527 0.24396764 0.057044249 0.14257637 0.5322823 -516.78527 0 291500 -516.78527 -516.78527 -0.0058213115 0.17110694 0.11165741 -0.30022829 -516.78527 0 291502 -516.78527 -516.78527 -0.0048291852 -0.041285954 -0.060870761 0.08766916 -516.78527 0 Loop time of 0.121282 on 1 procs for 225 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 = -516.785149449 -516.78526699 -516.78526699 Force two-norm initial, final = 0.673446 9.61037e-05 Force max component initial, final = 0.670307 6.95974e-05 Final line search alpha, max atom move = 1 6.95974e-05 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099276 | 0.099276 | 0.099276 | 0.0 | 81.86 Neigh | 0.002898 | 0.002898 | 0.002898 | 0.0 | 2.39 Comm | 0.0044982 | 0.0044982 | 0.0044982 | 0.0 | 3.71 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.04 Modify | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.18 Other | | 0.01435 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 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 : 291502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291502 -516.78792 -516.78792 282.66887 636.02314 -49.016654 261.00013 -516.78792 0 291600 -516.78827 -516.78827 -0.88119606 -4.4114923 7.970339 -6.2024349 -516.78827 0 291700 -516.78827 -516.78827 0.14734534 -0.21372523 0.36116065 0.2946006 -516.78827 0 291800 -516.78827 -516.78827 -0.037788209 -0.051896592 -0.013495391 -0.047972643 -516.78827 0 291900 -516.78827 -516.78827 0.0025054235 -0.010734975 -0.0088118607 0.027063106 -516.78827 0 291983 -516.78827 -516.78827 -0.00066288881 -0.00046586529 -0.00062547316 -0.00089732798 -516.78827 0 Loop time of 0.244156 on 1 procs for 481 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 = -516.787923185 -516.788268667 -516.788268667 Force two-norm initial, final = 0.55173 1.24017e-06 Force max component initial, final = 0.5049 7.12429e-07 Final line search alpha, max atom move = 1 7.12429e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1962 | 0.1962 | 0.1962 | 0.0 | 80.36 Neigh | 0.010908 | 0.010908 | 0.010908 | 0.0 | 4.47 Comm | 0.0091991 | 0.0091991 | 0.0091991 | 0.0 | 3.77 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.04 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.17 Other | | 0.02736 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 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 : 291983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291983 -516.77016 -516.77016 350.16599 496.36821 36.165961 517.96379 -516.77016 0 292000 -516.77121 -516.77121 -27.874635 -9.6860685 -56.654065 -17.283771 -516.77121 0 292100 -516.7714 -516.7714 6.983943 8.4532899 29.326485 -16.827946 -516.7714 0 292200 -516.7714 -516.7714 -0.038510436 0.8141613 -2.880692 1.9509994 -516.7714 0 292300 -516.7714 -516.7714 0.12333981 0.11750204 0.11665369 0.13586368 -516.7714 0 292400 -516.7714 -516.7714 0.011759469 0.01465428 -0.013937653 0.034561779 -516.7714 0 292500 -516.7714 -516.7714 8.8412787e-05 0.00014942151 4.303184e-06 0.00011151367 -516.7714 0 292512 -516.7714 -516.7714 0.00011242615 -0.00012369447 -0.00089995174 0.0013609247 -516.7714 0 Loop time of 0.264864 on 1 procs for 529 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 = -516.770160155 -516.771400571 -516.771400571 Force two-norm initial, final = 0.587989 1.33055e-06 Force max component initial, final = 0.411257 1.08069e-06 Final line search alpha, max atom move = 1 1.08069e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20609 | 0.20609 | 0.20609 | 0.0 | 77.81 Neigh | 0.016655 | 0.016655 | 0.016655 | 0.0 | 6.29 Comm | 0.010774 | 0.010774 | 0.010774 | 0.0 | 4.07 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.04 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.16 Other | | 0.03083 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292512 -516.74411 -516.74411 493.11991 607.81765 122.66019 748.88189 -516.74411 0 292600 -516.74659 -516.74659 -11.933799 2.1390517 -12.938438 -25.002011 -516.74659 0 292700 -516.74663 -516.74663 1.3464415 1.6596655 1.5643765 0.81528243 -516.74663 0 292800 -516.74663 -516.74663 -0.11834275 -0.23243485 0.84253776 -0.96513115 -516.74663 0 292900 -516.74663 -516.74663 -0.088678048 -0.10880171 -0.21894466 0.061712228 -516.74663 0 293000 -516.74663 -516.74663 -0.00063316163 -0.00066456157 -0.001031345 -0.00020357832 -516.74663 0 293100 -516.74663 -516.74663 -0.00012538174 -0.0001561563 -0.00013568725 -8.4301666e-05 -516.74663 0 293200 -516.74663 -516.74663 -5.2573757e-07 -7.1180843e-07 -4.4362145e-07 -4.2178282e-07 -516.74663 0 293262 -516.74663 -516.74663 3.6554992e-08 -2.081369e-07 4.0274601e-09 3.1377441e-07 -516.74663 0 Loop time of 0.382534 on 1 procs for 750 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 = -516.744111249 -516.746632375 -516.746632375 Force two-norm initial, final = 0.800049 3.05063e-10 Force max component initial, final = 0.594763 2.49242e-10 Final line search alpha, max atom move = 1 2.49242e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29556 | 0.29556 | 0.29556 | 0.0 | 77.26 Neigh | 0.023875 | 0.023875 | 0.023875 | 0.0 | 6.24 Comm | 0.015926 | 0.015926 | 0.015926 | 0.0 | 4.16 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.18 Other | | 0.04638 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 293262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293262 -516.71684 -516.71684 414.23165 406.24136 97.302489 739.1511 -516.71684 0 293300 -516.71917 -516.71917 10.448021 -68.268407 19.783994 79.828476 -516.71917 0 293400 -516.71935 -516.71935 0.31305326 0.87371805 -0.32698455 0.39242627 -516.71935 0 293500 -516.71935 -516.71935 -0.026140112 0.012504879 0.030185095 -0.12111031 -516.71935 0 293517 -516.71935 -516.71935 0.02835065 0.14877222 0.085599276 -0.14931955 -516.71935 0 Loop time of 0.132568 on 1 procs for 255 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.7168382 -516.719352335 -516.719352335 Force two-norm initial, final = 0.706857 0.000225222 Force max component initial, final = 0.587251 0.000118646 Final line search alpha, max atom move = 1 0.000118646 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0967 | 0.0967 | 0.0967 | 0.0 | 72.94 Neigh | 0.015023 | 0.015023 | 0.015023 | 0.0 | 11.33 Comm | 0.0058188 | 0.0058188 | 0.0058188 | 0.0 | 4.39 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.05 Modify | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.16 Other | | 0.01475 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 55 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293517 -516.68653 -516.68653 133.53701 -152.56132 -21.11174 574.2841 -516.68653 0 293600 -516.68809 -516.68809 -3.3984553 2.7034433 -14.631363 1.732554 -516.68809 0 293700 -516.68811 -516.68811 -1.9384911 -1.8132129 -2.9212417 -1.0810188 -516.68811 0 293800 -516.68811 -516.68811 -0.91719858 -0.50762021 -1.0456982 -1.1982773 -516.68811 0 293900 -516.68811 -516.68811 0.71797293 0.65271785 0.47914199 1.022059 -516.68811 0 294000 -516.68811 -516.68811 0.041071321 0.021130492 0.056612388 0.045471082 -516.68811 0 294100 -516.68811 -516.68811 -0.0061536738 -0.014259863 -0.013850535 0.009649376 -516.68811 0 294200 -516.68811 -516.68811 -0.00013103917 0.0019907525 0.00032410154 -0.0027079715 -516.68811 0 294300 -516.68811 -516.68811 4.5287515e-06 -9.8642096e-06 -4.1486564e-07 2.386533e-05 -516.68811 0 294311 -516.68811 -516.68811 -5.7530194e-07 -1.0684529e-05 -6.4887504e-06 1.5447374e-05 -516.68811 0 Loop time of 0.477634 on 1 procs for 794 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.686531327 -516.68811289 -516.68811289 Force two-norm initial, final = 0.500552 1.59694e-08 Force max component initial, final = 0.456415 1.22761e-08 Final line search alpha, max atom move = 1 1.22761e-08 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37437 | 0.37437 | 0.37437 | 0.0 | 78.38 Neigh | 0.018311 | 0.018311 | 0.018311 | 0.0 | 3.83 Comm | 0.016363 | 0.016363 | 0.016363 | 0.0 | 3.43 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.15 Other | | 0.06772 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9420 ave 9420 max 9420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9420 Ave neighs/atom = 81.2069 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 : 294311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294311 -516.65296 -516.65296 -102.52924 -605.09392 -155.32508 452.83128 -516.65296 0 294400 -516.65398 -516.65398 -3.6000308 -3.9960358 -3.3719033 -3.4321534 -516.65398 0 294500 -516.65399 -516.65399 0.29009711 1.0524635 -0.13314643 -0.049025764 -516.65399 0 294600 -516.65399 -516.65399 -0.18055848 -0.01822824 -0.27777737 -0.24566982 -516.65399 0 294700 -516.65399 -516.65399 0.0096952733 0.035580826 -0.015469559 0.0089745528 -516.65399 0 294730 -516.65399 -516.65399 0.00012088595 -0.001719933 0.0011186929 0.00096389796 -516.65399 0 Loop time of 0.279939 on 1 procs for 419 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.652961792 -516.653986065 -516.653986065 Force two-norm initial, final = 0.626588 1.87568e-06 Force max component initial, final = 0.480979 1.36746e-06 Final line search alpha, max atom move = 1 1.36746e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20621 | 0.20621 | 0.20621 | 0.0 | 73.66 Neigh | 0.022219 | 0.022219 | 0.022219 | 0.0 | 7.94 Comm | 0.0097184 | 0.0097184 | 0.0097184 | 0.0 | 3.47 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.14 Other | | 0.04133 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294730 -516.61455 -516.61455 -268.71036 -919.70721 -284.83446 398.41059 -516.61455 0 294800 -516.61535 -516.61535 4.5905421 8.4034509 -3.7871698 9.1553451 -516.61535 0 294900 -516.61537 -516.61537 0.10743652 -0.63035336 1.600555 -0.64789205 -516.61537 0 295000 -516.61537 -516.61537 0.052627234 0.078146247 0.051454412 0.028281042 -516.61537 0 295100 -516.61537 -516.61537 -0.0063566857 -0.0063690154 -0.0078754438 -0.0048255979 -516.61537 0 295200 -516.61537 -516.61537 -6.013813e-05 -7.2067659e-05 -7.7615706e-05 -3.0731024e-05 -516.61537 0 295258 -516.61537 -516.61537 -3.1478974e-06 -5.3341239e-06 -3.9184768e-07 -3.7177205e-06 -516.61537 0 Loop time of 0.30593 on 1 procs for 528 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 = -516.614549936 -516.615367144 -516.615367144 Force two-norm initial, final = 0.835157 5.96579e-09 Force max component initial, final = 0.731072 4.24105e-09 Final line search alpha, max atom move = 1 4.24105e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24177 | 0.24177 | 0.24177 | 0.0 | 79.03 Neigh | 0.016651 | 0.016651 | 0.016651 | 0.0 | 5.44 Comm | 0.011569 | 0.011569 | 0.011569 | 0.0 | 3.78 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.04 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.15 Other | | 0.03536 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 295258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295258 -516.5703 -516.5703 -367.49392 -1052.8901 -415.66106 366.06941 -516.5703 0 295300 -516.57099 -516.57099 4.0434846 33.844486 -14.540891 -7.1731415 -516.57099 0 295400 -516.57103 -516.57103 -15.940938 -24.929163 -7.1873768 -15.706274 -516.57103 0 295500 -516.57103 -516.57103 0.31433507 0.028607059 0.31673372 0.59766443 -516.57103 0 295600 -516.57103 -516.57103 0.10778983 0.19071166 0.10266955 0.029988275 -516.57103 0 295700 -516.57103 -516.57103 -0.02683359 -0.044379233 0.14293581 -0.17905735 -516.57103 0 295800 -516.57103 -516.57103 -0.10987027 0.043651582 0.23356282 -0.6068252 -516.57103 0 295900 -516.57103 -516.57103 -0.012165423 -0.026135001 0.00078266609 -0.011143933 -516.57103 0 296000 -516.57103 -516.57103 -0.0084442433 -0.046277453 0.0053478242 0.015596898 -516.57103 0 296089 -516.57103 -516.57103 -0.00097780542 -0.0022462936 -0.00045915857 -0.00022796415 -516.57103 0 Loop time of 0.497926 on 1 procs for 831 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.570301369 -516.571032283 -516.571032283 Force two-norm initial, final = 0.950628 1.85578e-06 Force max component initial, final = 0.836867 1.78577e-06 Final line search alpha, max atom move = 1 1.78577e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4061 | 0.4061 | 0.4061 | 0.0 | 81.56 Neigh | 0.01331 | 0.01331 | 0.01331 | 0.0 | 2.67 Comm | 0.018235 | 0.018235 | 0.018235 | 0.0 | 3.66 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.18 Other | | 0.05926 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296089 -516.5277 -516.5277 -211.94315 -747.09703 -444.2831 555.55067 -516.5277 0 296100 -516.52877 -516.52877 297.77019 456.75496 179.68854 256.86708 -516.52877 0 296200 -516.52917 -516.52917 -8.287994 -13.94531 10.266981 -21.185653 -516.52917 0 296300 -516.5292 -516.5292 0.26209512 0.72094318 1.3293171 -1.2639749 -516.5292 0 296400 -516.5292 -516.5292 -0.61336154 -1.7350293 -0.0700429 -0.035012395 -516.5292 0 296500 -516.5292 -516.5292 -0.010444668 0.08286018 -0.10515062 -0.0090435613 -516.5292 0 296600 -516.5292 -516.5292 -5.1658545e-05 0.00040243135 0.00098290892 -0.0015403159 -516.5292 0 296700 -516.5292 -516.5292 1.2342841e-08 1.7165866e-08 -7.8342225e-07 8.0328491e-07 -516.5292 0 296800 -516.5292 -516.5292 1.0066313e-07 7.3177766e-08 1.3852925e-07 9.0282374e-08 -516.5292 0 296823 -516.5292 -516.5292 -2.3987094e-09 -1.3684915e-09 2.7833758e-09 -8.6110123e-09 -516.5292 0 Loop time of 0.439071 on 1 procs for 734 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.527702444 -516.529201557 -516.529201557 Force two-norm initial, final = 0.832627 3.62865e-11 Force max component initial, final = 0.593731 8.46825e-12 Final line search alpha, max atom move = 1 8.46825e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35211 | 0.35211 | 0.35211 | 0.0 | 80.19 Neigh | 0.018607 | 0.018607 | 0.018607 | 0.0 | 4.24 Comm | 0.016259 | 0.016259 | 0.016259 | 0.0 | 3.70 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.17 Other | | 0.05123 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 296823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296823 -516.50077 -516.50077 -27.906773 -523.75759 -340.28547 780.32274 -516.50077 0 296900 -516.50366 -516.50366 12.893965 19.961758 3.6076825 15.112456 -516.50366 0 297000 -516.50373 -516.50373 -0.7013524 -1.3179742 0.62936435 -1.4154473 -516.50373 0 297100 -516.50374 -516.50374 0.54513198 0.13301175 0.71388982 0.78849436 -516.50374 0 297200 -516.50374 -516.50374 -0.25408919 -0.6871561 0.15879418 -0.23390566 -516.50374 0 297300 -516.50374 -516.50374 -0.017523154 0.026671843 0.070561947 -0.14980325 -516.50374 0 297400 -516.50374 -516.50374 -0.0010347071 -0.001292016 0.00029674639 -0.0021088517 -516.50374 0 297500 -516.50374 -516.50374 -8.9454741e-06 -1.098861e-05 -5.2962157e-06 -1.0551597e-05 -516.50374 0 297535 -516.50374 -516.50374 -1.0780132e-06 -4.8468327e-07 -1.6582834e-06 -1.091073e-06 -516.50374 0 Loop time of 0.448796 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 = -516.500774676 -516.503737442 -516.503737442 Force two-norm initial, final = 0.819371 8.03292e-09 Force max component initial, final = 0.620142 1.62403e-09 Final line search alpha, max atom move = 1 1.62403e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3569 | 0.3569 | 0.3569 | 0.0 | 79.52 Neigh | 0.020907 | 0.020907 | 0.020907 | 0.0 | 4.66 Comm | 0.017154 | 0.017154 | 0.017154 | 0.0 | 3.82 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.16 Other | | 0.05297 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297535 -516.49856 -516.49856 -2.4518085 -389.46369 -264.81904 646.92731 -516.49856 0 297600 -516.50034 -516.50034 16.381217 9.3573559 17.186559 22.599735 -516.50034 0 297700 -516.50037 -516.50037 1.443919 5.1614664 -2.9773773 2.147668 -516.50037 0 297800 -516.50037 -516.50037 0.83372764 1.8855513 -1.2688258 1.8844574 -516.50037 0 297900 -516.50037 -516.50037 -0.044739736 0.064967875 0.016037849 -0.21522493 -516.50037 0 298000 -516.50037 -516.50037 -0.083961017 -0.11908022 -0.068548134 -0.064254703 -516.50037 0 298073 -516.50037 -516.50037 0.0018131302 0.0040849571 0.0019248925 -0.00057045906 -516.50037 0 Loop time of 0.343741 on 1 procs for 538 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 = -516.498557964 -516.500372199 -516.500372199 Force two-norm initial, final = 0.657332 3.6434e-06 Force max component initial, final = 0.51423 3.24782e-06 Final line search alpha, max atom move = 1 3.24782e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27319 | 0.27319 | 0.27319 | 0.0 | 79.47 Neigh | 0.015801 | 0.015801 | 0.015801 | 0.0 | 4.60 Comm | 0.013066 | 0.013066 | 0.013066 | 0.0 | 3.80 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.17 Other | | 0.04103 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 298073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298073 -516.51118 -516.51118 -39.890735 -304.53294 -229.10371 413.96444 -516.51118 0 298100 -516.5118 -516.5118 -19.294365 -110.87374 26.436676 26.553974 -516.5118 0 298200 -516.51186 -516.51186 0.3492401 3.1508802 1.2906314 -3.3937913 -516.51186 0 298300 -516.51187 -516.51187 -0.78317357 -0.27679722 -1.2222021 -0.85052137 -516.51187 0 298400 -516.51187 -516.51187 0.048376254 0.1202994 -0.015388914 0.040218277 -516.51187 0 298500 -516.51187 -516.51187 0.015977771 0.017997706 0.015316917 0.01461869 -516.51187 0 298574 -516.51187 -516.51187 -0.007949186 -0.0087868468 -0.012407352 -0.0026533597 -516.51187 0 Loop time of 0.308425 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.511180286 -516.511866674 -516.511866674 Force two-norm initial, final = 0.459885 1.34627e-05 Force max component initial, final = 0.329098 9.86467e-06 Final line search alpha, max atom move = 1 9.86467e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24118 | 0.24118 | 0.24118 | 0.0 | 78.20 Neigh | 0.017189 | 0.017189 | 0.017189 | 0.0 | 5.57 Comm | 0.011911 | 0.011911 | 0.011911 | 0.0 | 3.86 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.17 Other | | 0.0375 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 298574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298574 -516.53022 -516.53022 -84.126345 -258.5589 -190.37983 196.55969 -516.53022 0 298600 -516.53036 -516.53036 -1.5350847 -33.06634 7.53096 20.930126 -516.53036 0 298700 -516.53037 -516.53037 -0.071212785 -0.72241488 0.065801026 0.4429755 -516.53037 0 298800 -516.53037 -516.53037 -0.062096662 -0.102025 0.095645116 -0.1799101 -516.53037 0 298900 -516.53037 -516.53037 0.00097506298 -0.00095282164 0.0009741455 0.0029038651 -516.53037 0 299000 -516.53037 -516.53037 9.673188e-05 0.00027531625 0.00024427334 -0.00022939395 -516.53037 0 299100 -516.53037 -516.53037 6.0846646e-06 2.5457318e-05 1.2423848e-06 -8.445709e-06 -516.53037 0 299200 -516.53037 -516.53037 9.5019403e-07 9.0219445e-07 3.409319e-07 1.6074557e-06 -516.53037 0 299300 -516.53037 -516.53037 1.5266182e-09 -8.0029342e-08 5.5499773e-09 7.9059219e-08 -516.53037 0 299363 -516.53037 -516.53037 -6.1061257e-09 -1.8984399e-08 1.9835119e-08 -1.9169097e-08 -516.53037 0 Loop time of 0.471136 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 = -516.530219361 -516.530374591 -516.530374591 Force two-norm initial, final = 0.303826 2.70258e-11 Force max component initial, final = 0.205562 1.57698e-11 Final line search alpha, max atom move = 1 1.57698e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38063 | 0.38063 | 0.38063 | 0.0 | 80.79 Neigh | 0.012641 | 0.012641 | 0.012641 | 0.0 | 2.68 Comm | 0.018004 | 0.018004 | 0.018004 | 0.0 | 3.82 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.19 Other | | 0.05885 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 299363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299363 -516.54848 -516.54848 -138.68385 -255.4573 -148.55424 -12.039997 -516.54848 0 299400 -516.54849 -516.54849 0.065432337 0.069159344 0.13462931 -0.0074916376 -516.54849 0 299500 -516.54849 -516.54849 -0.0018707429 -0.003052708 -0.0015539825 -0.0010055381 -516.54849 0 299600 -516.54849 -516.54849 -3.2002918e-05 6.1219612e-05 -2.805416e-05 -0.00012917421 -516.54849 0 299700 -516.54849 -516.54849 -1.329222e-06 -6.3674994e-06 -2.0405037e-06 4.420337e-06 -516.54849 0 299800 -516.54849 -516.54849 -9.9287196e-09 -8.9626134e-08 -2.0582718e-08 8.0422693e-08 -516.54849 0 299822 -516.54849 -516.54849 -1.6765072e-08 -4.3771953e-08 -1.8107686e-09 -4.7124952e-09 -516.54849 0 Loop time of 0.247176 on 1 procs for 459 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 = -516.548480459 -516.548489209 -516.548489209 Force two-norm initial, final = 0.235133 3.69757e-11 Force max component initial, final = 0.203092 3.47993e-11 Final line search alpha, max atom move = 1 3.47993e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20589 | 0.20589 | 0.20589 | 0.0 | 83.30 Neigh | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.23 Comm | 0.0093157 | 0.0093157 | 0.0093157 | 0.0 | 3.77 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.03 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.16 Other | | 0.03093 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 299822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299822 -516.55924 -516.55924 -160.02494 -239.64551 -95.422435 -145.00688 -516.55924 0 299900 -516.55931 -516.55931 -7.8998311 -8.0554811 -6.4127851 -9.2312271 -516.55931 0 300000 -516.55931 -516.55931 -0.077774282 -0.15500701 0.11830359 -0.19661942 -516.55931 0 300061 -516.55931 -516.55931 0.0021812005 0.00016413912 0.0010079372 0.0053715251 -516.55931 0 Loop time of 0.142641 on 1 procs for 239 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 = -516.559243765 -516.559310488 -516.559310488 Force two-norm initial, final = 0.237674 6.54046e-06 Force max component initial, final = 0.190508 4.26981e-06 Final line search alpha, max atom move = 1 4.26981e-06 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11546 | 0.11546 | 0.11546 | 0.0 | 80.94 Neigh | 0.0033469 | 0.0033469 | 0.0033469 | 0.0 | 2.35 Comm | 0.0054944 | 0.0054944 | 0.0054944 | 0.0 | 3.85 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.02 Modify | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.18 Other | | 0.01805 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300061 -516.56028 -516.56028 -17.502234 -25.730861 -9.1808366 -17.595006 -516.56028 0 300100 -516.56028 -516.56028 0.39121415 0.6890363 0.71673788 -0.23213175 -516.56028 0 300200 -516.56028 -516.56028 -0.069622036 -0.064171178 -0.0070767119 -0.13761822 -516.56028 0 300300 -516.56028 -516.56028 0.024288048 0.08774195 0.024457071 -0.039334877 -516.56028 0 300400 -516.56028 -516.56028 -0.00053482511 0.00062101234 0.0012882191 -0.0035137067 -516.56028 0 300500 -516.56028 -516.56028 -1.2527516e-06 -1.3054814e-06 -1.235611e-06 -1.2171624e-06 -516.56028 0 300507 -516.56028 -516.56028 5.6215509e-07 5.309912e-07 4.0723416e-07 7.4823991e-07 -516.56028 0 Loop time of 0.23892 on 1 procs for 446 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 = -516.560281897 -516.560282868 -516.560282868 Force two-norm initial, final = 0.026165 1.05395e-09 Force max component initial, final = 0.020453 5.94756e-10 Final line search alpha, max atom move = 1 5.94756e-10 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19639 | 0.19639 | 0.19639 | 0.0 | 82.20 Neigh | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.20 Comm | 0.0089667 | 0.0089667 | 0.0089667 | 0.0 | 3.75 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.17 Other | | 0.0326 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 300507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300507 -516.55133 -516.55133 142.48167 211.22636 80.72235 135.49629 -516.55133 0 300600 -516.55139 -516.55139 1.462057 1.2882061 -0.33782492 3.4357898 -516.55139 0 300700 -516.55139 -516.55139 -0.0052778738 -0.0036626953 0.0042940022 -0.016464928 -516.55139 0 300800 -516.55139 -516.55139 -4.7980651e-05 -7.2332359e-05 -0.00010166768 3.0058088e-05 -516.55139 0 300900 -516.55139 -516.55139 4.1058456e-06 2.4644038e-06 5.6798904e-06 4.1732427e-06 -516.55139 0 300972 -516.55139 -516.55139 -1.5918462e-09 -6.7995825e-10 -1.9815022e-09 -2.1140781e-09 -516.55139 0 Loop time of 0.248711 on 1 procs for 465 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.551328067 -516.551386399 -516.551386399 Force two-norm initial, final = 0.21196 4.16005e-12 Force max component initial, final = 0.167898 1.68053e-12 Final line search alpha, max atom move = 1 1.68053e-12 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20228 | 0.20228 | 0.20228 | 0.0 | 81.33 Neigh | 0.0051949 | 0.0051949 | 0.0051949 | 0.0 | 2.09 Comm | 0.0096262 | 0.0096262 | 0.0096262 | 0.0 | 3.87 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.18 Other | | 0.03106 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 300972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300972 -516.53419 -516.53419 148.65708 257.51937 139.69521 48.756666 -516.53419 0 301000 -516.5342 -516.5342 -0.80357426 -0.51896342 -0.98835942 -0.90339994 -516.5342 0 301100 -516.53421 -516.53421 -0.033083905 0.066608105 -0.24653043 0.080670614 -516.53421 0 301200 -516.53421 -516.53421 0.011643212 0.0071767376 0.012296756 0.015456142 -516.53421 0 301300 -516.53421 -516.53421 0.0033591582 0.0053535965 0.0024712422 0.0022526358 -516.53421 0 301400 -516.53421 -516.53421 9.2348471e-05 -3.7623015e-05 0.00017711706 0.00013755136 -516.53421 0 301500 -516.53421 -516.53421 6.2617509e-05 0.00014302637 -4.1348789e-05 8.6174945e-05 -516.53421 0 301600 -516.53421 -516.53421 5.7925685e-06 1.5885814e-06 2.2443714e-05 -6.6545896e-06 -516.53421 0 301700 -516.53421 -516.53421 1.1059939e-07 6.0730792e-06 6.6323611e-06 -1.2373642e-05 -516.53421 0 301772 -516.53421 -516.53421 -6.5112569e-08 -2.2567461e-07 -7.537697e-08 1.0571388e-07 -516.53421 0 Loop time of 0.443801 on 1 procs for 800 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 = -516.534191014 -516.53420533 -516.53420533 Force two-norm initial, final = 0.236282 2.09365e-10 Force max component initial, final = 0.204713 1.794e-10 Final line search alpha, max atom move = 1 1.794e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3678 | 0.3678 | 0.3678 | 0.0 | 82.87 Neigh | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.19 Comm | 0.01683 | 0.01683 | 0.01683 | 0.0 | 3.79 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.17 Other | | 0.05743 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 301772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301772 -516.5151 -516.5151 101.18375 262.0578 182.85124 -141.35779 -516.5151 0 301800 -516.51519 -516.51519 4.908351 1.5633629 8.3656374 4.7960525 -516.51519 0 301900 -516.5152 -516.5152 -0.054532732 -0.20307554 0.19803629 -0.15855895 -516.5152 0 302000 -516.5152 -516.5152 0.041461613 0.048085072 0.090094027 -0.01379426 -516.5152 0 302100 -516.5152 -516.5152 0.043656472 0.10655187 0.14610185 -0.12168431 -516.5152 0 302200 -516.5152 -516.5152 -0.003112552 -0.0033267895 -0.0037803491 -0.0022305173 -516.5152 0 302291 -516.5152 -516.5152 -0.00024180504 -0.00035942798 -0.00014377084 -0.00022221629 -516.5152 0 Loop time of 0.309798 on 1 procs for 519 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 = -516.515102398 -516.51519555 -516.51519555 Force two-norm initial, final = 0.280427 4.36802e-07 Force max component initial, final = 0.208338 2.85735e-07 Final line search alpha, max atom move = 1 2.85735e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2497 | 0.2497 | 0.2497 | 0.0 | 80.60 Neigh | 0.0096943 | 0.0096943 | 0.0096943 | 0.0 | 3.13 Comm | 0.011819 | 0.011819 | 0.011819 | 0.0 | 3.81 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.18 Other | | 0.03794 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302291 -516.50123 -516.50123 66.801612 310.77097 222.54087 -332.90701 -516.50123 0 302300 -516.50159 -516.50159 -187.72647 -344.70485 -161.17357 -57.301001 -516.50159 0 302400 -516.50172 -516.50172 -0.69330339 -0.27555997 -0.96939933 -0.83495087 -516.50172 0 302500 -516.50172 -516.50172 0.046204999 0.0029765701 1.0932793 -0.95764089 -516.50172 0 302600 -516.50172 -516.50172 -0.00092942006 -0.0010149504 -0.0033606636 0.0015873538 -516.50172 0 302648 -516.50172 -516.50172 -1.1460768e-05 0.00013506587 0.0003278538 -0.00049730197 -516.50172 0 Loop time of 0.231435 on 1 procs for 357 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 = -516.501225182 -516.501717675 -516.501717675 Force two-norm initial, final = 0.412121 9.03097e-07 Force max component initial, final = 0.264671 3.9542e-07 Final line search alpha, max atom move = 1 3.9542e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18118 | 0.18118 | 0.18118 | 0.0 | 78.29 Neigh | 0.013015 | 0.013015 | 0.013015 | 0.0 | 5.62 Comm | 0.0090687 | 0.0090687 | 0.0090687 | 0.0 | 3.92 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.03 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.16 Other | | 0.02774 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 302648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302648 -516.50014 -516.50014 43.417889 400.52108 258.77451 -529.04192 -516.50014 0 302700 -516.50144 -516.50144 -9.9424363 -11.056719 -8.1096973 -10.660892 -516.50144 0 302800 -516.5015 -516.5015 -1.7872417 -1.2980116 -1.0656135 -2.9981001 -516.5015 0 302900 -516.5015 -516.5015 -0.57819445 -1.479585 0.03079581 -0.28579417 -516.5015 0 303000 -516.5015 -516.5015 -0.13714488 -0.68061291 -0.21218263 0.48136089 -516.5015 0 303100 -516.5015 -516.5015 0.018280634 0.037197049 -0.012604442 0.030249294 -516.5015 0 303200 -516.5015 -516.5015 0.00094949159 0.0040878156 -0.0027511765 0.0015118357 -516.5015 0 303253 -516.5015 -516.5015 -1.1794315e-05 -0.00053407495 0.00019267941 0.0003060126 -516.5015 0 Loop time of 0.373168 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 = -516.500144182 -516.501501555 -516.501501555 Force two-norm initial, final = 0.582201 5.13547e-07 Force max component initial, final = 0.42059 4.24501e-07 Final line search alpha, max atom move = 1 4.24501e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29705 | 0.29705 | 0.29705 | 0.0 | 79.60 Neigh | 0.016341 | 0.016341 | 0.016341 | 0.0 | 4.38 Comm | 0.0143 | 0.0143 | 0.0143 | 0.0 | 3.83 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.16 Other | | 0.04476 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 303253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303253 -516.51953 -516.51953 -7.378053 464.60885 280.9469 -767.68991 -516.51953 0 303300 -516.52232 -516.52232 21.081494 14.158818 29.104026 19.981638 -516.52232 0 303400 -516.52246 -516.52246 3.1285244 -0.10545855 4.7299852 4.7610465 -516.52246 0 303500 -516.52247 -516.52247 -0.87669808 -0.87591709 -0.97147503 -0.7827021 -516.52247 0 303600 -516.52247 -516.52247 -0.35405142 -0.19292698 -0.53199723 -0.33723003 -516.52247 0 303700 -516.52247 -516.52247 -0.068416904 -0.48882932 -0.43373678 0.71731539 -516.52247 0 303800 -516.52247 -516.52247 0.0077920899 0.010408373 0.0049918068 0.0079760897 -516.52247 0 303900 -516.52247 -516.52247 0.00054277662 0.0006680998 0.0003892944 0.00057093565 -516.52247 0 304000 -516.52247 -516.52247 2.1229305e-05 2.2391384e-05 1.759887e-05 2.369766e-05 -516.52247 0 304066 -516.52247 -516.52247 -8.938078e-08 -1.6612844e-07 -4.9281002e-08 -5.2732901e-08 -516.52247 0 Loop time of 0.499754 on 1 procs for 813 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.519533598 -516.522465596 -516.522465596 Force two-norm initial, final = 0.772646 1.44369e-10 Force max component initial, final = 0.610244 1.32015e-10 Final line search alpha, max atom move = 1 1.32015e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39766 | 0.39766 | 0.39766 | 0.0 | 79.57 Neigh | 0.022934 | 0.022934 | 0.022934 | 0.0 | 4.59 Comm | 0.019798 | 0.019798 | 0.019798 | 0.0 | 3.96 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.04 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.16 Other | | 0.05838 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 304066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304066 -516.56027 -516.56027 132.63698 654.90447 386.10536 -643.09888 -516.56027 0 304100 -516.562 -516.562 -86.552804 36.817028 -146.22267 -150.25277 -516.562 0 304200 -516.56216 -516.56216 -5.6707831 -7.8730008 -4.7121256 -4.4272229 -516.56216 0 304300 -516.56216 -516.56216 -0.63415562 0.23232296 -0.98300519 -1.1517846 -516.56216 0 304400 -516.56216 -516.56216 -0.86005661 -0.36235378 -1.9362921 -0.2815239 -516.56216 0 304500 -516.56216 -516.56216 -0.076375919 -0.11046211 -0.12654089 0.0078752397 -516.56216 0 304600 -516.56216 -516.56216 7.6110721e-05 0.0047032601 0.0013419541 -0.0058168821 -516.56216 0 304697 -516.56216 -516.56216 -2.0278358e-05 0.00021543296 -0.00018429132 -9.197671e-05 -516.56216 0 Loop time of 0.382115 on 1 procs for 631 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 = -516.560268668 -516.562162941 -516.562162941 Force two-norm initial, final = 0.808664 2.394e-07 Force max component initial, final = 0.520482 1.71173e-07 Final line search alpha, max atom move = 1 1.71173e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30448 | 0.30448 | 0.30448 | 0.0 | 79.68 Neigh | 0.015959 | 0.015959 | 0.015959 | 0.0 | 4.18 Comm | 0.014333 | 0.014333 | 0.014333 | 0.0 | 3.75 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.16 Other | | 0.04661 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 304697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304697 -516.60627 -516.60627 339.56738 971.05385 436.85216 -389.20388 -516.60627 0 304700 -516.60646 -516.60646 88.791305 95.460723 102.21018 68.703011 -516.60646 0 304800 -516.60706 -516.60706 18.533657 12.487979 29.751138 13.361853 -516.60706 0 304900 -516.60706 -516.60706 0.42194976 1.8081077 1.867356 -2.4096145 -516.60706 0 305000 -516.60707 -516.60707 0.033958538 -0.18684868 0.2164132 0.072311094 -516.60707 0 305100 -516.60707 -516.60707 0.0013031543 0.0016541164 -0.001597943 0.0038532895 -516.60707 0 305200 -516.60707 -516.60707 0.00027417674 0.00020717984 0.00033856246 0.00027678791 -516.60707 0 305300 -516.60707 -516.60707 1.6609243e-06 1.3917368e-06 3.0905476e-06 5.0048855e-07 -516.60707 0 305400 -516.60707 -516.60707 -1.1900937e-08 -6.7774225e-08 -8.9255307e-09 4.0996943e-08 -516.60707 0 305449 -516.60707 -516.60707 -7.6094841e-09 -9.2827722e-09 -9.5579154e-09 -3.9877647e-09 -516.60707 0 Loop time of 0.431062 on 1 procs for 752 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.606271598 -516.607065165 -516.607065165 Force two-norm initial, final = 0.906836 1.3832e-11 Force max component initial, final = 0.771703 7.59624e-12 Final line search alpha, max atom move = 1 7.59624e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34678 | 0.34678 | 0.34678 | 0.0 | 80.45 Neigh | 0.016694 | 0.016694 | 0.016694 | 0.0 | 3.87 Comm | 0.016216 | 0.016216 | 0.016216 | 0.0 | 3.76 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.17 Other | | 0.05051 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 305449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305449 -516.6461 -516.6461 309.86591 984.82497 314.25274 -369.47998 -516.6461 0 305500 -516.64682 -516.64682 -5.129155 -21.325799 -7.4171501 13.355484 -516.64682 0 305600 -516.64685 -516.64685 0.37596525 -1.1871058 0.70779264 1.6072089 -516.64685 0 305700 -516.64685 -516.64685 0.12674726 0.063695431 -0.013748199 0.33029455 -516.64685 0 305800 -516.64685 -516.64685 0.12345792 0.12797176 0.11257669 0.12982531 -516.64685 0 305900 -516.64685 -516.64685 0.012384286 -0.049414618 0.03623721 0.050330265 -516.64685 0 306000 -516.64685 -516.64685 0.00085941148 0.0014574594 0.00038582408 0.00073495097 -516.64685 0 306011 -516.64685 -516.64685 -9.5854523e-05 -0.00011209752 -7.9927105e-05 -9.5538949e-05 -516.64685 0 Loop time of 0.295558 on 1 procs for 562 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.646098765 -516.646848974 -516.646848974 Force two-norm initial, final = 0.878016 2.00478e-07 Force max component initial, final = 0.782743 8.90753e-08 Final line search alpha, max atom move = 1 8.90753e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23381 | 0.23381 | 0.23381 | 0.0 | 79.11 Neigh | 0.013827 | 0.013827 | 0.013827 | 0.0 | 4.68 Comm | 0.011714 | 0.011714 | 0.011714 | 0.0 | 3.96 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.18 Other | | 0.03559 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306011 -516.68073 -516.68073 131.57499 673.36914 184.01551 -462.65968 -516.68073 0 306100 -516.68177 -516.68177 11.399778 -4.5483658 31.809001 6.9386989 -516.68177 0 306200 -516.68178 -516.68178 -0.41239479 0.022763322 -1.4087147 0.14876705 -516.68178 0 306300 -516.68178 -516.68178 0.024540168 0.049972663 -0.14620136 0.1698492 -516.68178 0 306400 -516.68178 -516.68178 0.0026668296 0.01001153 0.0024232964 -0.0044343375 -516.68178 0 306500 -516.68178 -516.68178 0.00015786951 0.00014459333 -9.7713932e-05 0.00042672915 -516.68178 0 306600 -516.68178 -516.68178 1.2110679e-06 2.6331909e-05 -1.0114052e-05 -1.2584653e-05 -516.68178 0 306700 -516.68178 -516.68178 2.1654045e-08 -8.7193422e-08 1.9257788e-07 -4.0422322e-08 -516.68178 0 306734 -516.68178 -516.68178 -3.6067891e-09 -5.1184796e-09 -3.3900414e-09 -2.3118463e-09 -516.68178 0 Loop time of 0.357431 on 1 procs for 723 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.680734537 -516.681781434 -516.681781434 Force two-norm initial, final = 0.676658 9.01535e-12 Force max component initial, final = 0.535254 4.06761e-12 Final line search alpha, max atom move = 1 4.06761e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27821 | 0.27821 | 0.27821 | 0.0 | 77.84 Neigh | 0.01973 | 0.01973 | 0.01973 | 0.0 | 5.52 Comm | 0.014951 | 0.014951 | 0.014951 | 0.0 | 4.18 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.17 Other | | 0.04383 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 306734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306734 -516.71252 -516.71252 -101.70012 249.83099 50.339052 -605.27041 -516.71252 0 306800 -516.71411 -516.71411 -11.596787 -48.89468 21.537052 -7.4327328 -516.71411 0 306900 -516.71417 -516.71417 -0.3871926 -0.1767397 -0.48893079 -0.4959073 -516.71417 0 307000 -516.71417 -516.71417 3.1376847 1.9640363 2.7470798 4.7019379 -516.71417 0 307100 -516.71417 -516.71417 0.43566737 0.28141413 0.54793268 0.47765529 -516.71417 0 307200 -516.71417 -516.71417 0.11940954 0.17918304 0.04407595 0.13496963 -516.71417 0 307249 -516.71417 -516.71417 0.0099512046 0.08731401 -0.046072652 -0.011387744 -516.71417 0 Loop time of 0.314758 on 1 procs for 515 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 = -516.712516565 -516.714172065 -516.714172065 Force two-norm initial, final = 0.545069 8.27588e-05 Force max component initial, final = 0.481118 6.93855e-05 Final line search alpha, max atom move = 1 6.93855e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24124 | 0.24124 | 0.24124 | 0.0 | 76.64 Neigh | 0.020931 | 0.020931 | 0.020931 | 0.0 | 6.65 Comm | 0.011857 | 0.011857 | 0.011857 | 0.0 | 3.77 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.15 Other | | 0.04019 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307249 -516.74087 -516.74087 -395.34704 -314.09085 -70.674974 -801.2753 -516.74087 0 307300 -516.74358 -516.74358 -174.70136 -190.42073 -125.02253 -208.6608 -516.74358 0 307400 -516.74372 -516.74372 1.1401692 0.73926666 2.3433351 0.33790578 -516.74372 0 307500 -516.74372 -516.74372 2.1542851 3.2613856 1.1142168 2.0872529 -516.74372 0 307600 -516.74372 -516.74372 -0.053625138 -0.070133544 -0.036137583 -0.054604288 -516.74372 0 307700 -516.74372 -516.74372 -0.021119666 -0.0024402839 -0.020577037 -0.040341678 -516.74372 0 307800 -516.74372 -516.74372 -2.0289695e-05 -1.4808803e-06 -2.8696786e-05 -3.069142e-05 -516.74372 0 307900 -516.74372 -516.74372 -4.1263013e-07 -3.796365e-07 -1.4491927e-07 -7.1333463e-07 -516.74372 0 307984 -516.74372 -516.74372 -1.9563935e-08 -5.2585328e-08 -6.137583e-08 5.5269353e-08 -516.74372 0 Loop time of 0.407769 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 = -516.740865601 -516.743724873 -516.743724873 Force two-norm initial, final = 0.716325 2.2591e-10 Force max component initial, final = 0.636816 4.92369e-11 Final line search alpha, max atom move = 1 4.92369e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31016 | 0.31016 | 0.31016 | 0.0 | 76.06 Neigh | 0.027846 | 0.027846 | 0.027846 | 0.0 | 6.83 Comm | 0.01729 | 0.01729 | 0.01729 | 0.0 | 4.24 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.17 Other | | 0.05167 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 307984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307984 -516.76843 -516.76843 -516.97222 -604.98463 -100.28166 -845.65038 -516.76843 0 308000 -516.77102 -516.77102 199.05707 -26.679584 200.24196 423.60883 -516.77102 0 308100 -516.77161 -516.77161 8.3260644 24.177607 -4.3992083 5.1997943 -516.77161 0 308200 -516.77162 -516.77162 -2.0336752 -3.2688793 0.081596823 -2.9137431 -516.77162 0 308300 -516.77162 -516.77162 -0.13566259 -0.1135566 -0.16154432 -0.13188685 -516.77162 0 308400 -516.77163 -516.77163 0.004092473 -0.062985824 0.012025335 0.063237907 -516.77163 0 308497 -516.77163 -516.77163 -1.712848e-05 -9.5624744e-05 9.6653226e-05 -5.2413922e-05 -516.77163 0 Loop time of 0.304171 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.768430001 -516.771625002 -516.771625002 Force two-norm initial, final = 0.857015 1.65573e-07 Force max component initial, final = 0.671844 7.67533e-08 Final line search alpha, max atom move = 1 7.67533e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22437 | 0.22437 | 0.22437 | 0.0 | 73.77 Neigh | 0.030059 | 0.030059 | 0.030059 | 0.0 | 9.88 Comm | 0.013044 | 0.013044 | 0.013044 | 0.0 | 4.29 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.15 Other | | 0.03612 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 308497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308497 -516.79206 -516.79206 -425.28793 -535.45529 -62.447506 -677.96098 -516.79206 0 308500 -516.79219 -516.79219 206.85428 322.15469 -41.443971 339.85211 -516.79219 0 308600 -516.7939 -516.7939 12.190591 -3.607453 19.542971 20.636254 -516.7939 0 308700 -516.79392 -516.79392 0.064200449 -0.79561543 0.020764092 0.96745268 -516.79392 0 308800 -516.79392 -516.79392 -0.0057558955 -0.045788828 0.081806906 -0.053285765 -516.79392 0 308900 -516.79392 -516.79392 -0.0061321562 0.0031282651 -0.010555556 -0.010969178 -516.79392 0 309000 -516.79392 -516.79392 -4.8471235e-06 -8.0022623e-06 4.6618037e-06 -1.1200912e-05 -516.79392 0 309033 -516.79392 -516.79392 2.0332777e-07 3.3588852e-08 2.7339742e-07 3.0299704e-07 -516.79392 0 Loop time of 0.322213 on 1 procs for 536 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.792056828 -516.793917631 -516.793917631 Force two-norm initial, final = 0.707677 1.32361e-09 Force max component initial, final = 0.538384 3.04976e-10 Final line search alpha, max atom move = 1 3.04976e-10 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24392 | 0.24392 | 0.24392 | 0.0 | 75.70 Neigh | 0.025031 | 0.025031 | 0.025031 | 0.0 | 7.77 Comm | 0.013578 | 0.013578 | 0.013578 | 0.0 | 4.21 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.17 Other | | 0.03904 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309033 -516.79671 -516.79671 -310.24679 -582.29707 41.482051 -389.92537 -516.79671 0 309100 -516.79724 -516.79724 8.6446322 31.35469 -6.9472678 1.5264739 -516.79724 0 309200 -516.79725 -516.79725 -0.29816956 -0.38983366 -0.31362728 -0.19104774 -516.79725 0 309300 -516.79725 -516.79725 -0.12501566 -0.015510848 -0.23538676 -0.12414936 -516.79725 0 309400 -516.79725 -516.79725 -0.0037447501 -0.0023296458 -0.0052405872 -0.0036640174 -516.79725 0 309500 -516.79725 -516.79725 1.7199026e-05 3.9518324e-06 -7.8543382e-05 0.00012618863 -516.79725 0 309600 -516.79725 -516.79725 1.2665706e-06 1.4471597e-06 1.285001e-06 1.067551e-06 -516.79725 0 309700 -516.79725 -516.79725 -1.9487134e-09 2.0757523e-09 -6.6071114e-10 -7.2611813e-09 -516.79725 0 309720 -516.79725 -516.79725 -2.2373757e-09 -1.9573437e-09 -1.3066315e-09 -3.4481519e-09 -516.79725 0 Loop time of 0.411523 on 1 procs for 687 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.796705393 -516.797254808 -516.797254808 Force two-norm initial, final = 0.564183 4.50068e-12 Force max component initial, final = 0.462264 2.73706e-12 Final line search alpha, max atom move = 1 2.73706e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3338 | 0.3338 | 0.3338 | 0.0 | 81.11 Neigh | 0.011621 | 0.011621 | 0.011621 | 0.0 | 2.82 Comm | 0.015356 | 0.015356 | 0.015356 | 0.0 | 3.73 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.17 Other | | 0.0499 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 309720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309720 -516.77541 -516.77541 -328.79127 -846.32403 44.738499 -184.78829 -516.77541 0 309800 -516.77559 -516.77559 2.080535 -0.70531333 4.6909163 2.256002 -516.77559 0 309900 -516.77559 -516.77559 -0.4506928 -1.3915835 0.18097438 -0.14146924 -516.77559 0 310000 -516.77559 -516.77559 -0.3441402 -0.68804543 0.31416931 -0.6585445 -516.77559 0 310100 -516.77559 -516.77559 -0.2367051 -0.35440845 -0.11263006 -0.24307679 -516.77559 0 310200 -516.77559 -516.77559 -0.0011914922 -0.0058131566 0.0082802737 -0.0060415936 -516.77559 0 310300 -516.77559 -516.77559 -2.6993145e-06 5.1371964e-06 -3.0877806e-05 1.7642666e-05 -516.77559 0 310400 -516.77559 -516.77559 3.0545008e-07 -5.4952271e-06 1.3028255e-07 6.2812947e-06 -516.77559 0 310500 -516.77559 -516.77559 3.2200904e-08 7.3378787e-08 -4.7638019e-09 2.7987728e-08 -516.77559 0 310600 -516.77559 -516.77559 -1.1335697e-09 3.8544423e-09 -1.7094787e-08 9.8396356e-09 -516.77559 0 310639 -516.77559 -516.77559 -1.0736823e-08 -4.5455137e-09 2.8687317e-09 -3.0533688e-08 -516.77559 0 Loop time of 0.635668 on 1 procs for 919 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.775407525 -516.775593056 -516.775593056 Force two-norm initial, final = 0.689299 2.47275e-11 Force max component initial, final = 0.671724 2.423e-11 Final line search alpha, max atom move = 1 2.423e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50344 | 0.50344 | 0.50344 | 0.0 | 79.20 Neigh | 0.0069985 | 0.0069985 | 0.0069985 | 0.0 | 1.10 Comm | 0.018802 | 0.018802 | 0.018802 | 0.0 | 2.96 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.14 Other | | 0.1054 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 310639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310639 -516.71713 -516.71713 378.92783 163.11302 81.086215 892.58425 -516.71713 0 310700 -516.72022 -516.72022 -5.5661516 -0.89397989 -7.5572126 -8.2472622 -516.72022 0 310800 -516.72033 -516.72033 -1.6204441 -1.7516868 -5.6806139 2.5709685 -516.72033 0 310900 -516.72033 -516.72033 2.7929419 -2.7046145 3.2838749 7.7995655 -516.72033 0 311000 -516.72033 -516.72033 -0.54894026 -0.7691492 -0.40466259 -0.473009 -516.72033 0 311100 -516.72033 -516.72033 0.0053814375 0.028399885 -0.0099254704 -0.0023301023 -516.72033 0 311200 -516.72033 -516.72033 -0.00068843953 -0.0010764176 4.5679101e-05 -0.0010345801 -516.72033 0 311300 -516.72033 -516.72033 -2.7921626e-06 -9.3123509e-06 -1.5634526e-06 2.4993157e-06 -516.72033 0 311400 -516.72033 -516.72033 3.3725075e-08 2.6317741e-08 5.2236347e-08 2.2621136e-08 -516.72033 0 311431 -516.72033 -516.72033 2.6813253e-08 2.4615645e-08 2.8364625e-08 2.7459489e-08 -516.72033 0 Loop time of 0.446556 on 1 procs for 792 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 = -516.71713398 -516.720333629 -516.720333629 Force two-norm initial, final = 0.758347 4.81897e-11 Force max component initial, final = 0.708304 2.2515e-11 Final line search alpha, max atom move = 1 2.2515e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35694 | 0.35694 | 0.35694 | 0.0 | 79.93 Neigh | 0.020576 | 0.020576 | 0.020576 | 0.0 | 4.61 Comm | 0.016892 | 0.016892 | 0.016892 | 0.0 | 3.78 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.17 Other | | 0.05123 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 311431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311431 -516.67349 -516.67349 -252.96626 -733.77929 -138.43952 113.32002 -516.67349 0 311500 -516.67365 -516.67365 -1.4527456 -1.1536594 -1.3832917 -1.8212855 -516.67365 0 311600 -516.67365 -516.67365 0.045577121 -0.088189936 0.098360185 0.12656112 -516.67365 0 311700 -516.67365 -516.67365 0.0014549534 0.011992672 -0.013595949 0.0059681373 -516.67365 0 311743 -516.67365 -516.67365 -0.00026106202 0.0012388092 -0.0019275961 -9.4399167e-05 -516.67365 0 Loop time of 0.191481 on 1 procs for 312 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 = -516.67349333 -516.673648606 -516.673648606 Force two-norm initial, final = 0.600696 1.84266e-06 Force max component initial, final = 0.582481 1.52992e-06 Final line search alpha, max atom move = 1 1.52992e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15382 | 0.15382 | 0.15382 | 0.0 | 80.33 Neigh | 0.0070169 | 0.0070169 | 0.0070169 | 0.0 | 3.66 Comm | 0.0071902 | 0.0071902 | 0.0071902 | 0.0 | 3.76 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.03 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.16 Other | | 0.02309 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 311743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311743 -516.61836 -516.61836 -103.50757 -543.00635 -159.08736 391.57102 -516.61836 0 311800 -516.61912 -516.61912 2.8753262 3.1960171 1.1116027 4.318359 -516.61912 0 311900 -516.61916 -516.61916 0.18641972 0.018818769 -0.078133316 0.61857371 -516.61916 0 312000 -516.61916 -516.61916 0.2782464 0.053425642 0.35181277 0.4295008 -516.61916 0 312100 -516.61916 -516.61916 0.38436085 0.25339487 0.52311529 0.37657239 -516.61916 0 312200 -516.61916 -516.61916 -0.016239744 -0.033903961 0.04970715 -0.064522422 -516.61916 0 312264 -516.61916 -516.61916 -0.0045247244 -0.0045276608 -0.0074564446 -0.0015900677 -516.61916 0 Loop time of 0.315703 on 1 procs for 521 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.618355886 -516.619160566 -516.619160566 Force two-norm initial, final = 0.5563 7.05279e-06 Force max component initial, final = 0.430999 5.91853e-06 Final line search alpha, max atom move = 1 5.91853e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24797 | 0.24797 | 0.24797 | 0.0 | 78.54 Neigh | 0.016416 | 0.016416 | 0.016416 | 0.0 | 5.20 Comm | 0.012365 | 0.012365 | 0.012365 | 0.0 | 3.92 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.16 Other | | 0.03835 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312264 -516.56511 -516.56511 -0.14834564 -390.74914 -196.38063 586.68474 -516.56511 0 312300 -516.56672 -516.56672 -5.3697339 -24.634342 22.594128 -14.068988 -516.56672 0 312400 -516.56691 -516.56691 -1.7522745 -2.3052353 -1.9851019 -0.96648621 -516.56691 0 312500 -516.56692 -516.56692 -0.37131014 1.3777232 1.1646655 -3.6563191 -516.56692 0 312600 -516.56692 -516.56692 0.35846587 3.2323938 -2.0819654 -0.075030767 -516.56692 0 312700 -516.56692 -516.56692 0.55728764 0.49379214 0.35422936 0.82384141 -516.56692 0 312800 -516.56692 -516.56692 0.018212583 0.011288155 0.021514257 0.021835337 -516.56692 0 312812 -516.56692 -516.56692 0.084421389 0.05076854 0.072496851 0.12999878 -516.56692 0 Loop time of 0.317404 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 = -516.565108461 -516.566917869 -516.566917869 Force two-norm initial, final = 0.601435 0.000132325 Force max component initial, final = 0.465687 0.000103174 Final line search alpha, max atom move = 1 0.000103174 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2461 | 0.2461 | 0.2461 | 0.0 | 77.54 Neigh | 0.020864 | 0.020864 | 0.020864 | 0.0 | 6.57 Comm | 0.012522 | 0.012522 | 0.012522 | 0.0 | 3.95 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.04 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.16 Other | | 0.03729 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 312812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312812 -516.52547 -516.52547 129.48295 -148.96396 -238.41437 775.82719 -516.52547 0 312900 -516.52884 -516.52884 -31.604131 36.0677 -198.409 67.52891 -516.52884 0 313000 -516.52893 -516.52893 -1.2952392 2.1553908 2.1189658 -8.1600742 -516.52893 0 313100 -516.52893 -516.52893 1.2384764 0.051094085 0.27597406 3.3883612 -516.52893 0 313200 -516.52893 -516.52893 -0.0013053335 0.015073904 -0.0010210896 -0.017968815 -516.52893 0 313212 -516.52893 -516.52893 -0.0036154803 0.042504112 -0.019124391 -0.034226162 -516.52893 0 Loop time of 0.246146 on 1 procs for 400 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 = -516.525470923 -516.528930719 -516.528930719 Force two-norm initial, final = 0.686033 4.605e-05 Force max component initial, final = 0.615926 3.37562e-05 Final line search alpha, max atom move = 1 3.37562e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18262 | 0.18262 | 0.18262 | 0.0 | 74.19 Neigh | 0.025852 | 0.025852 | 0.025852 | 0.0 | 10.50 Comm | 0.010126 | 0.010126 | 0.010126 | 0.0 | 4.11 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.15 Other | | 0.02712 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313212 -516.51253 -516.51253 233.0268 117.14672 -260.19048 842.12418 -516.51253 0 313300 -516.51635 -516.51635 -11.806827 -22.233843 -21.801349 8.6147124 -516.51635 0 313400 -516.5164 -516.5164 1.7158672 2.3135708 -1.1408438 3.9748745 -516.5164 0 313500 -516.51641 -516.51641 0.33935387 0.2406196 0.42944172 0.34800028 -516.51641 0 313600 -516.51641 -516.51641 0.00019939598 -0.00024505735 0.0021638336 -0.0013205883 -516.51641 0 313675 -516.51641 -516.51641 -9.1295884e-05 4.0636615e-05 0.00048004067 -0.00079456494 -516.51641 0 Loop time of 0.277886 on 1 procs for 463 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 = -516.51253102 -516.516406276 -516.516406276 Force two-norm initial, final = 0.739048 7.56147e-07 Force max component initial, final = 0.6688 6.31022e-07 Final line search alpha, max atom move = 1 6.31022e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21124 | 0.21124 | 0.21124 | 0.0 | 76.02 Neigh | 0.023927 | 0.023927 | 0.023927 | 0.0 | 8.61 Comm | 0.011107 | 0.011107 | 0.011107 | 0.0 | 4.00 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.16 Other | | 0.03108 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 313675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313675 -516.52034 -516.52034 110.35172 100.81046 -273.42656 503.67125 -516.52034 0 313700 -516.52142 -516.52142 -11.089789 8.8115229 -47.395515 5.314625 -516.52142 0 313800 -516.52159 -516.52159 28.925188 41.330483 21.578548 23.866533 -516.52159 0 313900 -516.5216 -516.5216 5.4763732 7.9625038 3.5433412 4.9232745 -516.5216 0 314000 -516.5216 -516.5216 0.10369658 0.41340893 0.016904761 -0.11922393 -516.5216 0 314100 -516.5216 -516.5216 -0.017883138 -0.014457548 0.012446487 -0.051638352 -516.5216 0 314200 -516.5216 -516.5216 -4.933573e-05 -0.0061902776 0.014591197 -0.0085489267 -516.5216 0 314300 -516.5216 -516.5216 0.00072530382 0.00076364575 0.0008889187 0.00052334702 -516.5216 0 314365 -516.5216 -516.5216 0.00010747768 0.00015533276 0.00010655601 6.054426e-05 -516.5216 0 Loop time of 0.412357 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.520340344 -516.521599589 -516.521599589 Force two-norm initial, final = 0.480108 2.22634e-07 Force max component initial, final = 0.40017 1.2343e-07 Final line search alpha, max atom move = 1 1.2343e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32848 | 0.32848 | 0.32848 | 0.0 | 79.66 Neigh | 0.01932 | 0.01932 | 0.01932 | 0.0 | 4.69 Comm | 0.015568 | 0.015568 | 0.015568 | 0.0 | 3.78 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.17 Other | | 0.04819 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314365 -516.53202 -516.53202 50.360835 97.168094 -226.12028 280.0347 -516.53202 0 314400 -516.53234 -516.53234 -11.290579 7.1535936 -12.592731 -28.432601 -516.53234 0 314500 -516.53238 -516.53238 -9.6711365 -16.932056 -10.365564 -1.7157893 -516.53238 0 314600 -516.53238 -516.53238 0.12405568 -0.33483329 -0.061421686 0.768422 -516.53238 0 314700 -516.53238 -516.53238 -0.018776257 0.11001747 -0.042672814 -0.12367343 -516.53238 0 314800 -516.53238 -516.53238 -0.043218423 -0.1114566 -0.038807186 0.020608519 -516.53238 0 314900 -516.53238 -516.53238 -0.0014046739 -0.0020526217 -0.0063937081 0.0042323081 -516.53238 0 315000 -516.53238 -516.53238 -1.7653126e-05 1.8470248e-05 -5.2177726e-05 -1.9251898e-05 -516.53238 0 315100 -516.53238 -516.53238 -2.1296639e-07 -1.1312444e-05 7.8934275e-06 2.7801177e-06 -516.53238 0 315151 -516.53238 -516.53238 2.0680009e-08 3.3046923e-08 2.8732679e-08 2.6042664e-10 -516.53238 0 Loop time of 0.420323 on 1 procs for 786 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 = -516.532018233 -516.532377138 -516.532377138 Force two-norm initial, final = 0.304814 3.6445e-11 Force max component initial, final = 0.222532 2.62621e-11 Final line search alpha, max atom move = 1 2.62621e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34127 | 0.34127 | 0.34127 | 0.0 | 81.19 Neigh | 0.016483 | 0.016483 | 0.016483 | 0.0 | 3.92 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 3.58 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.16 Other | | 0.04672 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 315151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315151 -516.53859 -516.53859 62.71273 105.2433 -75.550553 158.44544 -516.53859 0 315200 -516.53869 -516.53869 -1.0966518 -1.0778809 0.075589511 -2.2876641 -516.53869 0 315300 -516.5387 -516.5387 0.87551537 1.1368229 1.3275491 0.16217403 -516.5387 0 315400 -516.5387 -516.5387 0.17022206 0.35710817 -0.041128233 0.19468624 -516.5387 0 315500 -516.5387 -516.5387 0.038658322 0.029562653 -0.022907376 0.10931969 -516.5387 0 315600 -516.5387 -516.5387 -0.0008232703 -0.0014717792 0.00031693348 -0.0013149652 -516.5387 0 315700 -516.5387 -516.5387 -1.0354102e-05 -1.3731118e-05 -3.660907e-06 -1.3670283e-05 -516.5387 0 315738 -516.5387 -516.5387 -4.6661539e-08 2.0154114e-06 -6.474648e-06 4.319252e-06 -516.5387 0 Loop time of 0.291227 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 = -516.538590399 -516.538696976 -516.538696976 Force two-norm initial, final = 0.167548 6.41257e-09 Force max component initial, final = 0.125921 5.14606e-09 Final line search alpha, max atom move = 1 5.14606e-09 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24168 | 0.24168 | 0.24168 | 0.0 | 82.99 Neigh | 0.0062063 | 0.0062063 | 0.0062063 | 0.0 | 2.13 Comm | 0.010402 | 0.010402 | 0.010402 | 0.0 | 3.57 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.04 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.16 Other | | 0.03237 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 315738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315738 -516.5341 -516.5341 -47.286642 -77.927817 48.459196 -112.39131 -516.5341 0 315800 -516.53415 -516.53415 -0.68095883 -0.25669471 -0.43316462 -1.3530172 -516.53415 0 315900 -516.53416 -516.53416 -0.54136968 -0.459581 -1.3665804 0.20205234 -516.53416 0 316000 -516.53416 -516.53416 -0.010400181 -0.017848502 -0.00057948669 -0.012772555 -516.53416 0 316100 -516.53416 -516.53416 -0.0032127152 -0.0078469283 0.00093517469 -0.0027263919 -516.53416 0 316200 -516.53416 -516.53416 -2.8040811e-05 -9.9994163e-05 -3.8654623e-05 5.4526353e-05 -516.53416 0 316300 -516.53416 -516.53416 -9.7849681e-08 1.3792108e-07 -2.4519528e-07 -1.8627484e-07 -516.53416 0 316398 -516.53416 -516.53416 1.8579816e-08 2.3177837e-08 2.6394436e-08 6.1671739e-09 -516.53416 0 Loop time of 0.347765 on 1 procs for 660 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.534099362 -516.534156287 -516.534156287 Force two-norm initial, final = 0.118779 2.91066e-11 Force max component initial, final = 0.0893261 2.09762e-11 Final line search alpha, max atom move = 1 2.09762e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28794 | 0.28794 | 0.28794 | 0.0 | 82.80 Neigh | 0.0070584 | 0.0070584 | 0.0070584 | 0.0 | 2.03 Comm | 0.012433 | 0.012433 | 0.012433 | 0.0 | 3.58 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.16 Other | | 0.03968 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 316398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316398 -516.52322 -516.52322 -38.251764 -82.53461 196.19916 -228.41984 -516.52322 0 316400 -516.52324 -516.52324 -49.980008 -53.784721 -55.00029 -41.155013 -516.52324 0 316500 -516.52349 -516.52349 9.8882671 9.8165258 9.3154916 10.532784 -516.52349 0 316600 -516.52349 -516.52349 -1.7524194 -1.6726278 -1.347395 -2.2372355 -516.52349 0 316700 -516.52349 -516.52349 0.018418531 -0.064014697 -0.056564843 0.17583513 -516.52349 0 316800 -516.52349 -516.52349 0.0075968735 0.0028966699 0.013906796 0.0059871545 -516.52349 0 316900 -516.52349 -516.52349 1.161258e-05 7.6485874e-06 -5.0791606e-06 3.2268312e-05 -516.52349 0 317000 -516.52349 -516.52349 -4.1531478e-08 -2.8214686e-07 -3.2789959e-07 4.8545202e-07 -516.52349 0 317100 -516.52349 -516.52349 1.8291418e-08 3.602258e-08 9.1202808e-09 9.731393e-09 -516.52349 0 317141 -516.52349 -516.52349 4.662514e-10 1.3357478e-09 1.9741764e-09 -1.91117e-09 -516.52349 0 Loop time of 0.438598 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 = -516.523223862 -516.523490329 -516.523490329 Force two-norm initial, final = 0.254911 3.60053e-12 Force max component initial, final = 0.181534 1.56871e-12 Final line search alpha, max atom move = 1 1.56871e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35166 | 0.35166 | 0.35166 | 0.0 | 80.18 Neigh | 0.014478 | 0.014478 | 0.014478 | 0.0 | 3.30 Comm | 0.016318 | 0.016318 | 0.016318 | 0.0 | 3.72 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.17 Other | | 0.05525 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 317141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317141 -516.51557 -516.51557 -50.754176 -55.138422 287.15957 -384.28367 -516.51557 0 317200 -516.51639 -516.51639 -31.333066 -64.814603 -25.195246 -3.98935 -516.51639 0 317300 -516.51643 -516.51643 -0.52863989 -0.93095641 -0.62729205 -0.027671194 -516.51643 0 317400 -516.51643 -516.51643 -0.0051449663 -0.13377771 0.0053446157 0.1129982 -516.51643 0 317500 -516.51643 -516.51643 0.029247501 0.23121939 0.10030611 -0.243783 -516.51643 0 317600 -516.51643 -516.51643 -0.00012927487 -0.00061696296 -4.5246553e-05 0.00027438489 -516.51643 0 317700 -516.51643 -516.51643 -5.8589352e-06 -2.4672279e-07 -1.8307104e-05 9.7702098e-07 -516.51643 0 317770 -516.51643 -516.51643 -6.9594405e-08 -9.2292534e-08 -5.5283531e-08 -6.1207151e-08 -516.51643 0 Loop time of 0.347227 on 1 procs for 629 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.515572853 -516.516426086 -516.516426086 Force two-norm initial, final = 0.396179 1.25194e-10 Force max component initial, final = 0.30538 7.33345e-11 Final line search alpha, max atom move = 1 7.33345e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27695 | 0.27695 | 0.27695 | 0.0 | 79.76 Neigh | 0.017411 | 0.017411 | 0.017411 | 0.0 | 5.01 Comm | 0.013179 | 0.013179 | 0.013179 | 0.0 | 3.80 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.16 Other | | 0.03901 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 317770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317770 -516.52186 -516.52186 -132.45149 -54.544466 289.35684 -632.16685 -516.52186 0 317800 -516.524 -516.524 17.272525 -11.702899 72.14136 -8.6208854 -516.524 0 317900 -516.5244 -516.5244 -3.3457045 0.20780434 -4.8523752 -5.3925425 -516.5244 0 318000 -516.5244 -516.5244 1.6688926 1.5557033 2.3141314 1.1368431 -516.5244 0 318100 -516.5244 -516.5244 -0.018498677 -0.040814271 -0.0076350531 -0.0070467061 -516.5244 0 318200 -516.5244 -516.5244 -0.0019508256 -0.0021413844 -0.0019533284 -0.0017577639 -516.5244 0 318300 -516.5244 -516.5244 -0.00042357052 0.00019218413 -0.0012572736 -0.00020562215 -516.5244 0 318400 -516.5244 -516.5244 -0.00030764789 -0.00016327069 -0.00043769611 -0.00032197687 -516.5244 0 318500 -516.5244 -516.5244 7.9156491e-08 3.6905938e-07 5.5171937e-07 -6.8330928e-07 -516.5244 0 318512 -516.5244 -516.5244 -2.9537405e-06 -2.9114171e-06 -3.1122831e-06 -2.8375214e-06 -516.5244 0 Loop time of 0.453538 on 1 procs for 742 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.521862841 -516.524403839 -516.524403839 Force two-norm initial, final = 0.578112 5.99462e-09 Force max component initial, final = 0.502286 2.47182e-09 Final line search alpha, max atom move = 1 2.47182e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35538 | 0.35538 | 0.35538 | 0.0 | 78.36 Neigh | 0.020329 | 0.020329 | 0.020329 | 0.0 | 4.48 Comm | 0.015367 | 0.015367 | 0.015367 | 0.0 | 3.39 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.15 Other | | 0.06164 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 72 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 : 318512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318512 -516.55334 -516.55334 -176.25192 17.268177 250.24944 -796.27338 -516.55334 0 318600 -516.55689 -516.55689 2.7854191 -19.876751 35.416679 -7.1836712 -516.55689 0 318700 -516.55693 -516.55693 0.23073524 1.5954009 3.7573686 -4.6605638 -516.55693 0 318800 -516.55693 -516.55693 -0.045521845 0.068164316 -0.027246215 -0.17748364 -516.55693 0 318900 -516.55693 -516.55693 0.0034449253 0.0035606541 0.0038467102 0.0029274116 -516.55693 0 319000 -516.55693 -516.55693 7.7043409e-06 1.6714203e-05 1.4761471e-05 -8.362652e-06 -516.55693 0 319100 -516.55693 -516.55693 2.9303055e-07 9.7589174e-07 7.1306986e-07 -8.0986994e-07 -516.55693 0 319200 -516.55693 -516.55693 2.4350293e-09 1.1885516e-08 -4.5344613e-09 -4.5966547e-11 -516.55693 0 319235 -516.55693 -516.55693 -8.892419e-10 -7.1125454e-09 -5.2168941e-09 9.6617137e-09 -516.55693 0 Loop time of 0.391388 on 1 procs for 723 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.553343789 -516.55693142 -516.55693142 Force two-norm initial, final = 0.69681 1.22155e-11 Force max component initial, final = 0.63247 7.67439e-12 Final line search alpha, max atom move = 1 7.67439e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31806 | 0.31806 | 0.31806 | 0.0 | 81.26 Neigh | 0.012674 | 0.012674 | 0.012674 | 0.0 | 3.24 Comm | 0.014637 | 0.014637 | 0.014637 | 0.0 | 3.74 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.16 Other | | 0.04528 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319235 -516.60391 -516.60391 -26.414332 293.92237 209.16568 -582.33104 -516.60391 0 319300 -516.60561 -516.60561 -11.991969 -69.374245 35.445867 -2.0475288 -516.60561 0 319400 -516.60566 -516.60566 0.8815969 3.9109998 -3.5315879 2.2653788 -516.60566 0 319500 -516.60566 -516.60566 0.34937197 0.51607935 0.21523972 0.31679685 -516.60566 0 319600 -516.60566 -516.60566 0.035867019 0.031070043 -0.048773794 0.12530481 -516.60566 0 319629 -516.60566 -516.60566 0.0063915955 0.0023429545 -0.00093968319 0.017771515 -516.60566 0 Loop time of 0.213876 on 1 procs for 394 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 = -516.603906563 -516.605660223 -516.605660223 Force two-norm initial, final = 0.568009 2.34994e-05 Force max component initial, final = 0.462385 1.41125e-05 Final line search alpha, max atom move = 1 1.41125e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16381 | 0.16381 | 0.16381 | 0.0 | 76.59 Neigh | 0.016975 | 0.016975 | 0.016975 | 0.0 | 7.94 Comm | 0.0088394 | 0.0088394 | 0.0088394 | 0.0 | 4.13 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.03 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.16 Other | | 0.02385 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 319629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319629 -516.65798 -516.65798 85.965359 477.17924 171.69286 -390.97602 -516.65798 0 319700 -516.65876 -516.65876 -2.2981956 -1.8025902 -2.3928166 -2.6991801 -516.65876 0 319800 -516.65878 -516.65878 1.0054679 -0.27046528 -0.22874615 3.5156152 -516.65878 0 319900 -516.65878 -516.65878 0.40504167 1.5925768 -0.4836981 0.10624633 -516.65878 0 320000 -516.65878 -516.65878 0.16976299 0.39422229 -0.28679901 0.40186568 -516.65878 0 320100 -516.65878 -516.65878 -0.0033116217 -0.0025805899 -0.0027021007 -0.0046521746 -516.65878 0 320144 -516.65878 -516.65878 -0.0030878011 -0.0065664644 0.0043521926 -0.0070491316 -516.65878 0 Loop time of 0.297182 on 1 procs for 515 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 = -516.657976554 -516.658775311 -516.658775311 Force two-norm initial, final = 0.520713 8.54164e-06 Force max component initial, final = 0.378839 5.59726e-06 Final line search alpha, max atom move = 1 5.59726e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23732 | 0.23732 | 0.23732 | 0.0 | 79.86 Neigh | 0.012636 | 0.012636 | 0.012636 | 0.0 | 4.25 Comm | 0.011343 | 0.011343 | 0.011343 | 0.0 | 3.82 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.17 Other | | 0.03529 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 320144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320144 -516.70659 -516.70659 198.25272 635.38023 142.60201 -183.22408 -516.70659 0 320200 -516.70681 -516.70681 0.19439432 -1.2747187 -0.58398199 2.4418836 -516.70681 0 320300 -516.70681 -516.70681 -0.14849143 -0.15057117 -0.11858231 -0.17632081 -516.70681 0 320400 -516.70681 -516.70681 0.089817015 0.035218057 0.076046121 0.15818687 -516.70681 0 320412 -516.70681 -516.70681 0.0027891725 0.021927359 0.035866328 -0.04942617 -516.70681 0 Loop time of 0.154199 on 1 procs for 268 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 = -516.706589083 -516.706814464 -516.706814464 Force two-norm initial, final = 0.539729 5.32834e-05 Force max component initial, final = 0.504423 3.92465e-05 Final line search alpha, max atom move = 1 3.92465e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11854 | 0.11854 | 0.11854 | 0.0 | 76.88 Neigh | 0.011912 | 0.011912 | 0.011912 | 0.0 | 7.73 Comm | 0.0061362 | 0.0061362 | 0.0061362 | 0.0 | 3.98 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.03 Modify | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.18 Other | | 0.01728 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 43 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320412 -516.73936 -516.73936 390.29828 901.44481 142.87172 126.57832 -516.73936 0 320500 -516.73952 -516.73952 0.62569699 -4.5125756 0.97715512 5.4125114 -516.73952 0 320600 -516.73952 -516.73952 0.61138725 1.255516 0.23448201 0.34416377 -516.73952 0 320700 -516.73952 -516.73952 0.050907598 0.028512597 0.047370416 0.076839781 -516.73952 0 320730 -516.73952 -516.73952 0.014941424 0.0044822936 0.010784448 0.029557531 -516.73952 0 Loop time of 0.164049 on 1 procs for 318 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.739360696 -516.739524564 -516.739524564 Force two-norm initial, final = 0.732253 3.8158e-05 Force max component initial, final = 0.715702 2.34731e-05 Final line search alpha, max atom move = 1 2.34731e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13368 | 0.13368 | 0.13368 | 0.0 | 81.49 Neigh | 0.0051553 | 0.0051553 | 0.0051553 | 0.0 | 3.14 Comm | 0.0060585 | 0.0060585 | 0.0060585 | 0.0 | 3.69 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.19 Other | | 0.01879 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 19 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320730 -516.75184 -516.75184 365.36664 698.33069 117.287 280.48223 -516.75184 0 320800 -516.75223 -516.75223 7.4366769 1.2676743 20.270814 0.7715422 -516.75223 0 320900 -516.75224 -516.75224 -1.1787632 -1.4222737 -1.4955826 -0.61843345 -516.75224 0 321000 -516.75224 -516.75224 0.048514519 -0.32858415 -0.22779831 0.70192602 -516.75224 0 321100 -516.75224 -516.75224 0.48436048 1.2274064 0.57306242 -0.34738742 -516.75224 0 321200 -516.75224 -516.75224 0.035161518 0.036402392 0.020599716 0.048482447 -516.75224 0 321300 -516.75224 -516.75224 0.0016861263 -0.0024204448 0.0028312119 0.0046476117 -516.75224 0 321366 -516.75224 -516.75224 0.01024555 0.025527796 -0.0017550069 0.0069638612 -516.75224 0 Loop time of 0.420954 on 1 procs for 636 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 = -516.751840867 -516.752238472 -516.752238472 Force two-norm initial, final = 0.60965 2.13643e-05 Force max component initial, final = 0.554565 2.02727e-05 Final line search alpha, max atom move = 1 2.02727e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35383 | 0.35383 | 0.35383 | 0.0 | 84.05 Neigh | 0.0087962 | 0.0087962 | 0.0087962 | 0.0 | 2.09 Comm | 0.013749 | 0.013749 | 0.013749 | 0.0 | 3.27 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.14 Other | | 0.04389 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 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 : 321366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321366 -516.74666 -516.74666 308.98799 490.64207 67.69167 368.63024 -516.74666 0 321400 -516.74728 -516.74728 -62.673395 -4.9204664 -144.99123 -38.108489 -516.74728 0 321420 -516.7473 -516.7473 5.2156104 -0.98928595 11.166018 5.4700988 -516.7473 0 Loop time of 0.0344412 on 1 procs for 54 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.746663808 -516.747295386 -516.747295386 Force two-norm initial, final = 0.501538 0.0120171 Force max component initial, final = 0.389725 0.00887149 Final line search alpha, max atom move = 6.10352e-05 5.41473e-07 Iterations, force evaluations = 54 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024648 | 0.024648 | 0.024648 | 0.0 | 71.56 Neigh | 0.0043752 | 0.0043752 | 0.0043752 | 0.0 | 12.70 Comm | 0.0015516 | 0.0015516 | 0.0015516 | 0.0 | 4.51 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.15 Other | | 0.003798 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 321420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321420 -516.73235 -516.73235 364.83536 511.9106 77.108644 505.48683 -516.73235 0 321500 -516.73369 -516.73369 18.666977 5.1671441 53.028673 -2.1948851 -516.73369 0 321600 -516.73371 -516.73371 1.0360657 0.79278984 0.5101942 1.805213 -516.73371 0 321700 -516.73371 -516.73371 -0.0069402038 -0.051102836 -0.042496173 0.072778397 -516.73371 0 321800 -516.73371 -516.73371 0.0060974634 0.008339715 0.0077932142 0.0021594612 -516.73371 0 321843 -516.73371 -516.73371 0.001714978 0.00011835438 0.010524936 -0.0054983569 -516.73371 0 Loop time of 0.224188 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.732353432 -516.733707383 -516.733707383 Force two-norm initial, final = 0.592676 1.00075e-05 Force max component initial, final = 0.406706 8.36443e-06 Final line search alpha, max atom move = 1 8.36443e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1695 | 0.1695 | 0.1695 | 0.0 | 75.60 Neigh | 0.01516 | 0.01516 | 0.01516 | 0.0 | 6.76 Comm | 0.0098543 | 0.0098543 | 0.0098543 | 0.0 | 4.40 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.18 Other | | 0.0292 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 321843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321843 -516.71576 -516.71576 252.75857 258.293 25.81659 474.16611 -516.71576 0 321900 -516.71682 -516.71682 0.60554718 8.1449561 -0.63101302 -5.6973015 -516.71682 0 322000 -516.71686 -516.71686 -2.2151681 -2.7834151 -5.6386068 1.7765175 -516.71686 0 322100 -516.71686 -516.71686 -0.8434141 -1.2329683 -1.0266749 -0.2705991 -516.71686 0 322200 -516.71686 -516.71686 0.030396289 -0.058225096 0.26197906 -0.1125651 -516.71686 0 322300 -516.71686 -516.71686 -0.033970966 -0.027333139 -0.024073554 -0.050506205 -516.71686 0 322400 -516.71686 -516.71686 1.059622e-05 -4.2651686e-06 3.7393762e-05 -1.339932e-06 -516.71686 0 322476 -516.71686 -516.71686 -1.1986175e-05 9.1180143e-05 -2.5714432e-05 -0.00010142423 -516.71686 0 Loop time of 0.289315 on 1 procs for 633 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 = -516.715761054 -516.716857145 -516.716857145 Force two-norm initial, final = 0.451019 1.12379e-07 Force max component initial, final = 0.376825 8.06078e-08 Final line search alpha, max atom move = 1 8.06078e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22597 | 0.22597 | 0.22597 | 0.0 | 78.11 Neigh | 0.012635 | 0.012635 | 0.012635 | 0.0 | 4.37 Comm | 0.012475 | 0.012475 | 0.012475 | 0.0 | 4.31 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.18 Other | | 0.03761 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 322476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322476 -516.69325 -516.69325 43.76168 -184.54987 -54.370947 370.20586 -516.69325 0 322500 -516.69388 -516.69388 -2.5930829 6.5644456 22.503814 -36.847508 -516.69388 0 322600 -516.69395 -516.69395 -4.3684465 -4.8103757 -6.8073877 -1.4875761 -516.69395 0 322700 -516.69395 -516.69395 0.084941139 1.3498519 -0.22128379 -0.87374468 -516.69395 0 322800 -516.69395 -516.69395 0.60002527 0.88345917 0.16998305 0.74663358 -516.69395 0 322900 -516.69395 -516.69395 -0.00042430794 0.0012510914 -0.0022559435 -0.00026807164 -516.69395 0 323000 -516.69395 -516.69395 1.0871288e-06 -5.2488523e-06 9.7613023e-06 -1.2510635e-06 -516.69395 0 323100 -516.69395 -516.69395 -4.8686187e-08 -4.6334237e-08 -5.5743692e-08 -4.3980631e-08 -516.69395 0 323124 -516.69395 -516.69395 2.7016641e-08 -2.9803129e-08 -1.6022004e-08 1.2687506e-07 -516.69395 0 Loop time of 0.325578 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 = -516.693254012 -516.693952946 -516.693952946 Force two-norm initial, final = 0.348902 1.08254e-10 Force max component initial, final = 0.29427 1.00844e-10 Final line search alpha, max atom move = 1 1.00844e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25115 | 0.25115 | 0.25115 | 0.0 | 77.14 Neigh | 0.015776 | 0.015776 | 0.015776 | 0.0 | 4.85 Comm | 0.014154 | 0.014154 | 0.014154 | 0.0 | 4.35 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.18 Other | | 0.0438 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 323124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323124 -516.66444 -516.66444 -170.50365 -604.03192 -184.67865 277.19963 -516.66444 0 323200 -516.66487 -516.66487 -2.566048 -5.9233555 1.551891 -3.3266795 -516.66487 0 323300 -516.66488 -516.66488 0.055220454 -1.1390657 1.1296686 0.17505837 -516.66488 0 323400 -516.66488 -516.66488 0.0094969672 0.013460875 -0.01327106 0.028301087 -516.66488 0 323500 -516.66488 -516.66488 8.492361e-05 -0.00063931427 0.00089118824 2.896854e-06 -516.66488 0 323523 -516.66488 -516.66488 -1.6063847e-06 -1.6757302e-05 6.0994894e-06 5.8386588e-06 -516.66488 0 Loop time of 0.221539 on 1 procs for 399 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 = -516.664441202 -516.664878971 -516.664878971 Force two-norm initial, final = 0.55421 6.55653e-08 Force max component initial, final = 0.480176 1.55445e-08 Final line search alpha, max atom move = 1 1.55445e-08 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17776 | 0.17776 | 0.17776 | 0.0 | 80.24 Neigh | 0.0075679 | 0.0075679 | 0.0075679 | 0.0 | 3.42 Comm | 0.0085721 | 0.0085721 | 0.0085721 | 0.0 | 3.87 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.17 Other | | 0.02719 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9420 ave 9420 max 9420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9420 Ave neighs/atom = 81.2069 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 : 323523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323523 -516.62721 -516.62721 -334.41493 -921.95494 -314.06156 232.77172 -516.62721 0 323600 -516.62757 -516.62757 -14.930824 9.7749111 -6.4395672 -48.127816 -516.62757 0 323700 -516.62758 -516.62758 -0.21129329 -0.35309334 -0.1172523 -0.16353425 -516.62758 0 323800 -516.62758 -516.62758 -0.38911666 -0.16587755 -0.61297067 -0.38850177 -516.62758 0 323900 -516.62758 -516.62758 0.069519395 0.17776953 -0.035390477 0.066179129 -516.62758 0 324000 -516.62758 -516.62758 -0.015332061 0.041119972 -0.042397904 -0.044718252 -516.62758 0 324083 -516.62758 -516.62758 -8.6685401e-06 -3.0514839e-06 6.9472417e-05 -9.2426554e-05 -516.62758 0 Loop time of 0.311702 on 1 procs for 560 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.627211829 -516.627577918 -516.627577918 Force two-norm initial, final = 0.798587 2.58996e-07 Force max component initial, final = 0.732877 7.34479e-08 Final line search alpha, max atom move = 1 7.34479e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24948 | 0.24948 | 0.24948 | 0.0 | 80.04 Neigh | 0.014576 | 0.014576 | 0.014576 | 0.0 | 4.68 Comm | 0.011595 | 0.011595 | 0.011595 | 0.0 | 3.72 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.18 Other | | 0.03542 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 324083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324083 -516.58057 -516.58057 -404.42065 -1029.1573 -430.15237 246.04769 -516.58057 0 324100 -516.58095 -516.58095 -60.053807 -12.625867 -112.19842 -55.337137 -516.58095 0 324200 -516.58099 -516.58099 0.014658949 0.81324133 -0.89012548 0.120861 -516.58099 0 324300 -516.58099 -516.58099 -0.42557801 -0.54135152 -0.12095169 -0.61443082 -516.58099 0 324400 -516.58099 -516.58099 -0.26405593 -0.32304609 -0.033005636 -0.43611606 -516.58099 0 324500 -516.58099 -516.58099 -0.096863043 -0.14070673 -0.060154624 -0.089727776 -516.58099 0 324600 -516.58099 -516.58099 0.00012561963 1.8377318e-05 -0.00025453347 0.00061301505 -516.58099 0 324700 -516.58099 -516.58099 8.6449695e-05 5.857006e-05 0.00012400552 7.6773504e-05 -516.58099 0 324800 -516.58099 -516.58099 1.5334412e-08 6.4846909e-08 -7.9845127e-09 -1.0859161e-08 -516.58099 0 324900 -516.58099 -516.58099 -2.2075853e-08 1.8682646e-09 -8.1202038e-08 1.3106213e-08 -516.58099 0 324910 -516.58099 -516.58099 -1.6827552e-08 -1.0727339e-07 -1.0668396e-07 1.6347469e-07 -516.58099 0 Loop time of 0.514756 on 1 procs for 827 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.580567562 -516.580993904 -516.580993904 Force two-norm initial, final = 0.910334 1.78681e-10 Force max component initial, final = 0.817976 1.29882e-10 Final line search alpha, max atom move = 1 1.29882e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42741 | 0.42741 | 0.42741 | 0.0 | 83.03 Neigh | 0.011764 | 0.011764 | 0.011764 | 0.0 | 2.29 Comm | 0.017498 | 0.017498 | 0.017498 | 0.0 | 3.40 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.17 Other | | 0.05707 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 324910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324910 -516.53333 -516.53333 -229.15946 -718.33691 -459.29764 490.15616 -516.53333 0 325000 -516.53455 -516.53455 16.583304 5.0072669 33.844818 10.897827 -516.53455 0 325100 -516.53456 -516.53456 -2.1010215 -3.7291392 0.82854488 -3.4024702 -516.53456 0 325200 -516.53456 -516.53456 0.002355148 -0.0040936011 0.0071967082 0.0039623368 -516.53456 0 325300 -516.53456 -516.53456 0.00078581075 0.00067633543 0.00062958048 0.0010515163 -516.53456 0 325400 -516.53456 -516.53456 2.2164538e-07 2.351369e-07 2.0388563e-07 2.259136e-07 -516.53456 0 325423 -516.53456 -516.53456 1.1834061e-08 2.5628146e-08 -7.902658e-09 1.7776695e-08 -516.53456 0 Loop time of 0.282626 on 1 procs for 513 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 = -516.53333181 -516.534558132 -516.534558132 Force two-norm initial, final = 0.79211 4.08951e-11 Force max component initial, final = 0.570838 2.03698e-11 Final line search alpha, max atom move = 1 2.03698e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2243 | 0.2243 | 0.2243 | 0.0 | 79.36 Neigh | 0.015408 | 0.015408 | 0.015408 | 0.0 | 5.45 Comm | 0.010746 | 0.010746 | 0.010746 | 0.0 | 3.80 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.17 Other | | 0.03158 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 325423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325423 -516.49856 -516.49856 -88.81471 -523.52719 -436.01575 693.09882 -516.49856 0 325500 -516.50104 -516.50104 0.081513268 55.451829 -99.642584 44.435296 -516.50104 0 325600 -516.50112 -516.50112 0.54872527 2.5419071 0.48523042 -1.3809617 -516.50112 0 325700 -516.50112 -516.50112 0.049766687 -0.2119188 0.1232677 0.23795117 -516.50112 0 325800 -516.50112 -516.50112 -0.0028372608 0.0027240738 -0.00086145113 -0.010374405 -516.50112 0 325900 -516.50112 -516.50112 -0.00032196929 -0.00049709535 -0.00019388927 -0.00027492324 -516.50112 0 326000 -516.50112 -516.50112 -6.0468236e-06 -1.0384315e-05 -1.5303636e-06 -6.2257925e-06 -516.50112 0 326003 -516.50112 -516.50112 1.6527526e-06 2.0479499e-06 2.8561229e-06 5.4185147e-08 -516.50112 0 Loop time of 0.334279 on 1 procs for 580 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.498560703 -516.501120998 -516.501120998 Force two-norm initial, final = 0.792903 5.05791e-09 Force max component initial, final = 0.550778 2.27027e-09 Final line search alpha, max atom move = 1 2.27027e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26177 | 0.26177 | 0.26177 | 0.0 | 78.31 Neigh | 0.024536 | 0.024536 | 0.024536 | 0.0 | 7.34 Comm | 0.012822 | 0.012822 | 0.012822 | 0.0 | 3.84 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.15 Other | | 0.03455 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 326003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326003 -516.48778 -516.48778 5.4416542 -344.20603 -333.74886 694.27985 -516.48778 0 326100 -516.49004 -516.49004 -51.126218 -19.090384 -124.51254 -9.7757356 -516.49004 0 326200 -516.49009 -516.49009 -0.29256594 -0.39412043 -0.43995292 -0.043624461 -516.49009 0 326300 -516.49009 -516.49009 -0.52959582 -0.47321701 -0.14475677 -0.97081367 -516.49009 0 326400 -516.49009 -516.49009 0.040887696 -0.062477569 -0.028666647 0.21380731 -516.49009 0 326500 -516.49009 -516.49009 -0.00095609839 -0.0009169687 -0.0029745172 0.0010231907 -516.49009 0 326513 -516.49009 -516.49009 0.0093736678 0.02472591 0.0068499688 -0.0034548751 -516.49009 0 Loop time of 0.257815 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 = -516.487784366 -516.490086832 -516.490086832 Force two-norm initial, final = 0.693818 2.19131e-05 Force max component initial, final = 0.55181 1.96572e-05 Final line search alpha, max atom move = 1 1.96572e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19982 | 0.19982 | 0.19982 | 0.0 | 77.51 Neigh | 0.020963 | 0.020963 | 0.020963 | 0.0 | 8.13 Comm | 0.010103 | 0.010103 | 0.010103 | 0.0 | 3.92 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.03 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.15 Other | | 0.02646 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326513 -516.4956 -516.4956 -13.63772 -255.28359 -251.24534 465.61577 -516.4956 0 326600 -516.49653 -516.49653 -38.659489 -7.1140583 -28.728886 -80.135523 -516.49653 0 326700 -516.49654 -516.49654 -0.79199794 -1.764062 0.18498466 -0.79691646 -516.49654 0 326800 -516.49654 -516.49654 -0.15945197 -0.27634595 -0.12699846 -0.075011493 -516.49654 0 326900 -516.49654 -516.49654 0.24345294 0.49526435 -0.43059901 0.66569349 -516.49654 0 327000 -516.49654 -516.49654 0.0020639741 -0.0031517669 0.0042776014 0.0050660878 -516.49654 0 327100 -516.49654 -516.49654 0.0007565467 0.0033127177 0.0079749337 -0.0090180114 -516.49654 0 327200 -516.49654 -516.49654 1.5880793e-05 3.3053996e-05 -7.4717647e-06 2.2060147e-05 -516.49654 0 327300 -516.49654 -516.49654 -1.067599e-08 -1.8527583e-07 9.6356756e-08 5.6891107e-08 -516.49654 0 327322 -516.49654 -516.49654 -6.0949675e-08 -8.3463797e-08 -3.256064e-08 -6.6824587e-08 -516.49654 0 Loop time of 0.390872 on 1 procs for 809 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.4956025 -516.496542117 -516.496542117 Force two-norm initial, final = 0.482052 9.13202e-11 Force max component initial, final = 0.370139 6.63595e-11 Final line search alpha, max atom move = 1 6.63595e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32048 | 0.32048 | 0.32048 | 0.0 | 81.99 Neigh | 0.013534 | 0.013534 | 0.013534 | 0.0 | 3.46 Comm | 0.014453 | 0.014453 | 0.014453 | 0.0 | 3.70 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.16 Other | | 0.04165 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 327322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327322 -516.51201 -516.51201 -55.74894 -207.7685 -203.51143 244.03311 -516.51201 0 327400 -516.51225 -516.51225 -9.4974491 -16.158207 -2.2755174 -10.058623 -516.51225 0 327500 -516.51226 -516.51226 0.58825474 -0.74654415 1.4022381 1.1090702 -516.51226 0 327600 -516.51226 -516.51226 0.094952636 0.74266536 -0.80709349 0.34928604 -516.51226 0 327700 -516.51226 -516.51226 -0.17347906 -0.047672943 -0.28074166 -0.19202257 -516.51226 0 327800 -516.51226 -516.51226 -0.0010232354 -0.0012552208 -0.0015932994 -0.00022118615 -516.51226 0 327900 -516.51226 -516.51226 5.0185782e-05 0.00017421457 7.3268279e-05 -9.6925501e-05 -516.51226 0 327906 -516.51226 -516.51226 0.00014434967 0.00016428621 0.00013104053 0.00013772227 -516.51226 0 Loop time of 0.274472 on 1 procs for 584 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 = -516.5120127 -516.512258651 -516.512258651 Force two-norm initial, final = 0.308488 2.31979e-07 Force max component initial, final = 0.194011 1.30619e-07 Final line search alpha, max atom move = 1 1.30619e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22168 | 0.22168 | 0.22168 | 0.0 | 80.77 Neigh | 0.012112 | 0.012112 | 0.012112 | 0.0 | 4.41 Comm | 0.010457 | 0.010457 | 0.010457 | 0.0 | 3.81 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.16 Other | | 0.0297 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 327906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327906 -516.52946 -516.52946 -106.44495 -202.45975 -152.92742 36.052324 -516.52946 0 328000 -516.52947 -516.52947 0.2063575 0.21995402 0.29618403 0.10293444 -516.52947 0 328100 -516.52947 -516.52947 0.036847839 0.048790101 0.044234478 0.017518937 -516.52947 0 328200 -516.52947 -516.52947 0.00098897957 0.0026148033 0.0024171911 -0.0020650556 -516.52947 0 328300 -516.52947 -516.52947 -1.0310695e-06 5.1519926e-07 -4.3811009e-06 7.7269308e-07 -516.52947 0 328400 -516.52947 -516.52947 -1.542126e-09 -4.9306021e-10 -6.5205766e-09 2.3872588e-09 -516.52947 0 328440 -516.52947 -516.52947 -2.3798715e-08 -2.731519e-08 -1.4475516e-08 -2.9605439e-08 -516.52947 0 Loop time of 0.255083 on 1 procs for 534 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 = -516.529460182 -516.529472889 -516.529472889 Force two-norm initial, final = 0.204073 3.60459e-11 Force max component initial, final = 0.160961 2.35351e-11 Final line search alpha, max atom move = 1 2.35351e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21474 | 0.21474 | 0.21474 | 0.0 | 84.18 Neigh | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.38 Comm | 0.009057 | 0.009057 | 0.009057 | 0.0 | 3.55 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.03 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.17 Other | | 0.02981 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 328440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328440 -516.54071 -516.54071 -149.1258 -217.70042 -96.36156 -133.31542 -516.54071 0 328500 -516.54077 -516.54077 5.3925145 8.250791 8.2852555 -0.3585029 -516.54077 0 328600 -516.54077 -516.54077 -0.75543061 -1.4931943 -0.6165983 -0.15649926 -516.54077 0 328700 -516.54077 -516.54077 -0.34117289 -0.099399863 -0.41639759 -0.50772123 -516.54077 0 328800 -516.54077 -516.54077 0.05422146 0.052783814 -0.040717469 0.15059804 -516.54077 0 328900 -516.54077 -516.54077 -0.0021267919 0.0036677656 0.0072451291 -0.017293271 -516.54077 0 328970 -516.54077 -516.54077 -2.220868e-06 8.3405513e-05 0.00015075015 -0.00024081827 -516.54077 0 Loop time of 0.237308 on 1 procs for 530 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 = -516.540712118 -516.540771596 -516.540771596 Force two-norm initial, final = 0.219162 2.60517e-07 Force max component initial, final = 0.173069 1.91434e-07 Final line search alpha, max atom move = 1 1.91434e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19886 | 0.19886 | 0.19886 | 0.0 | 83.80 Neigh | 0.00301 | 0.00301 | 0.00301 | 0.0 | 1.27 Comm | 0.0084217 | 0.0084217 | 0.0084217 | 0.0 | 3.55 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.17 Other | | 0.02653 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 328970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328970 -516.5417 -516.5417 -15.54628 -22.024988 -8.2457816 -16.368069 -516.5417 0 329000 -516.5417 -516.5417 -1.3933143 -2.6315451 0.08234849 -1.6307464 -516.5417 0 329100 -516.5417 -516.5417 0.04131367 0.01645322 0.0910749 0.016412889 -516.5417 0 329200 -516.5417 -516.5417 0.018807289 -0.010495554 0.022977922 0.043939498 -516.5417 0 329300 -516.5417 -516.5417 0.0050268595 0.010840819 0.0035267608 0.00071299883 -516.5417 0 329400 -516.5417 -516.5417 0.002996856 0.0052189953 0.0019294498 0.001842123 -516.5417 0 329500 -516.5417 -516.5417 0.0001712405 0.00013810858 0.0002473082 0.00012830472 -516.5417 0 329600 -516.5417 -516.5417 2.5579819e-05 3.0006724e-05 4.1402755e-05 5.3299789e-06 -516.5417 0 329676 -516.5417 -516.5417 3.5990279e-06 3.570341e-06 3.5847804e-06 3.6419624e-06 -516.5417 0 Loop time of 0.332355 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.541696338 -516.541697222 -516.541697222 Force two-norm initial, final = 0.0231096 2.80868e-08 Force max component initial, final = 0.017508 6.35798e-09 Final line search alpha, max atom move = 1 6.35798e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27973 | 0.27973 | 0.27973 | 0.0 | 84.17 Neigh | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.14 Comm | 0.012223 | 0.012223 | 0.012223 | 0.0 | 3.68 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.04 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.17 Other | | 0.03923 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 329676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329676 -516.53196 -516.53196 137.9461 199.02443 83.552356 131.26152 -516.53196 0 329700 -516.53201 -516.53201 20.689357 16.351844 6.2265634 39.489663 -516.53201 0 329800 -516.53202 -516.53202 0.21739815 -0.67521171 0.97412663 0.35327953 -516.53202 0 329900 -516.53202 -516.53202 -0.095989331 -0.76041876 -0.040216664 0.51266743 -516.53202 0 330000 -516.53202 -516.53202 0.061557947 0.41803352 -0.40818943 0.17482975 -516.53202 0 330100 -516.53202 -516.53202 0.19738892 0.085451686 0.39223584 0.11447924 -516.53202 0 330200 -516.53202 -516.53202 0.0066865917 0.0031339569 0.0062375635 0.010688255 -516.53202 0 330300 -516.53202 -516.53202 4.0571856e-06 -0.00034538729 0.00021640404 0.0001411548 -516.53202 0 330400 -516.53202 -516.53202 -2.1755975e-06 -2.1662858e-05 2.313258e-05 -7.9965141e-06 -516.53202 0 330489 -516.53202 -516.53202 -4.3787256e-08 -4.2685288e-08 -4.7656255e-08 -4.1020225e-08 -516.53202 0 Loop time of 0.367827 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.531960074 -516.532019183 -516.532019183 Force two-norm initial, final = 0.2032 6.12381e-11 Force max component initial, final = 0.158206 3.78852e-11 Final line search alpha, max atom move = 1 3.78852e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30962 | 0.30962 | 0.30962 | 0.0 | 84.18 Neigh | 0.0018897 | 0.0018897 | 0.0018897 | 0.0 | 0.51 Comm | 0.013158 | 0.013158 | 0.013158 | 0.0 | 3.58 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.18 Other | | 0.04239 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 330489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330489 -516.51529 -516.51529 116.31681 206.12469 143.98516 -1.1594209 -516.51529 0 330500 -516.5153 -516.5153 0.98051983 1.2352618 0.73558327 0.97071443 -516.5153 0 330600 -516.5153 -516.5153 -0.00054413638 -0.000488514 -0.00057542348 -0.00056847168 -516.5153 0 330700 -516.5153 -516.5153 -7.4176544e-06 -0.00019999388 -5.3338389e-05 0.00023107931 -516.5153 0 330800 -516.5153 -516.5153 2.4031098e-06 4.9522307e-07 -1.3526435e-06 8.0667499e-06 -516.5153 0 330900 -516.5153 -516.5153 5.9426675e-09 -7.5666848e-09 2.9120853e-08 -3.7261659e-09 -516.5153 0 330938 -516.5153 -516.5153 -1.7874399e-09 -3.1354e-09 -3.9239237e-09 1.6970039e-09 -516.5153 0 Loop time of 0.198459 on 1 procs for 449 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 = -516.515294517 -516.515300919 -516.515300919 Force two-norm initial, final = 0.199908 6.00538e-12 Force max component initial, final = 0.163864 3.11953e-12 Final line search alpha, max atom move = 1 3.11953e-12 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16739 | 0.16739 | 0.16739 | 0.0 | 84.34 Neigh | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.25 Comm | 0.0071704 | 0.0071704 | 0.0071704 | 0.0 | 3.61 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.04 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.17 Other | | 0.02299 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 330938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330938 -516.49863 -516.49863 74.29987 215.2162 195.67748 -187.99407 -516.49863 0 331000 -516.49879 -516.49879 0.52759934 2.753797 1.3597042 -2.5307032 -516.49879 0 331100 -516.49879 -516.49879 -0.22823035 1.2305648 -0.51777104 -1.3974848 -516.49879 0 331200 -516.49879 -516.49879 0.0038996311 0.011853463 0.0076126057 -0.0077671759 -516.49879 0 331300 -516.49879 -516.49879 -0.00057773088 -0.0012130943 -6.8392097e-05 -0.00045170621 -516.49879 0 331400 -516.49879 -516.49879 -1.8072139e-07 -3.6523416e-07 -2.1767158e-07 4.0741561e-08 -516.49879 0 331462 -516.49879 -516.49879 1.4675316e-07 7.4906048e-08 3.5497589e-07 1.0377553e-08 -516.49879 0 Loop time of 0.263888 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.498625577 -516.498789474 -516.498789474 Force two-norm initial, final = 0.279792 3.02757e-10 Force max component initial, final = 0.171102 2.82202e-10 Final line search alpha, max atom move = 1 2.82202e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21637 | 0.21637 | 0.21637 | 0.0 | 81.99 Neigh | 0.0077538 | 0.0077538 | 0.0077538 | 0.0 | 2.94 Comm | 0.0097075 | 0.0097075 | 0.0097075 | 0.0 | 3.68 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.04 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.16 Other | | 0.02955 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331462 -516.48949 -516.48949 44.359262 268.36597 244.07881 -379.36699 -516.48949 0 331500 -516.49013 -516.49013 22.295391 8.645126 9.5571025 48.683944 -516.49013 0 331600 -516.49018 -516.49018 -0.3253564 -0.70531184 0.40913237 -0.67988972 -516.49018 0 331700 -516.49018 -516.49018 -0.17505777 -0.69008682 0.51803225 -0.35311874 -516.49018 0 331800 -516.49018 -516.49018 -0.0061410384 -0.0052654844 -0.0024738168 -0.010683814 -516.49018 0 331900 -516.49018 -516.49018 -8.4104389e-07 -1.1424217e-05 8.1248859e-06 7.7619896e-07 -516.49018 0 332000 -516.49018 -516.49018 -1.9968387e-07 -2.6876822e-08 -2.7888736e-07 -2.9328743e-07 -516.49018 0 332090 -516.49018 -516.49018 4.0191921e-09 5.6290647e-09 -1.5045774e-09 7.9330889e-09 -516.49018 0 Loop time of 0.302826 on 1 procs for 628 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 = -516.489485068 -516.490181581 -516.490181581 Force two-norm initial, final = 0.428569 2.74091e-11 Force max component initial, final = 0.301606 6.30773e-12 Final line search alpha, max atom move = 1 6.30773e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24658 | 0.24658 | 0.24658 | 0.0 | 81.43 Neigh | 0.012095 | 0.012095 | 0.012095 | 0.0 | 3.99 Comm | 0.011275 | 0.011275 | 0.011275 | 0.0 | 3.72 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.16 Other | | 0.03231 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 332090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332090 -516.49587 -516.49587 25.829199 356.61817 300.48013 -579.6107 -516.49587 0 332100 -516.49714 -516.49714 -0.62688855 45.284891 -5.8530551 -41.312501 -516.49714 0 332200 -516.49763 -516.49763 13.364527 7.369456 24.296596 8.4275301 -516.49763 0 332300 -516.49766 -516.49766 -0.48335526 -0.56508426 -0.51911617 -0.36586535 -516.49766 0 332400 -516.49766 -516.49766 -0.10343246 0.022177284 -0.42815875 0.095684105 -516.49766 0 332500 -516.49766 -516.49766 0.0037623642 0.023883709 -0.0080051031 -0.0045915137 -516.49766 0 332600 -516.49766 -516.49766 0.0002183879 0.00031513868 2.7370038e-05 0.00031265499 -516.49766 0 332700 -516.49766 -516.49766 3.1530703e-07 1.1119546e-07 3.7369503e-07 4.610306e-07 -516.49766 0 332800 -516.49766 -516.49766 -5.427765e-09 -5.1200117e-09 -6.9097447e-09 -4.2535387e-09 -516.49766 0 332829 -516.49766 -516.49766 -1.7785705e-08 -2.3321267e-08 -6.7438419e-09 -2.3292006e-08 -516.49766 0 Loop time of 0.392651 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.495871444 -516.497655589 -516.497655589 Force two-norm initial, final = 0.609631 2.72993e-11 Force max component initial, final = 0.460769 1.85351e-11 Final line search alpha, max atom move = 1 1.85351e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31635 | 0.31635 | 0.31635 | 0.0 | 80.57 Neigh | 0.01679 | 0.01679 | 0.01679 | 0.0 | 4.28 Comm | 0.014802 | 0.014802 | 0.014802 | 0.0 | 3.77 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.18 Other | | 0.04389 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 332829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332829 -516.52462 -516.52462 12.47032 428.26653 371.51048 -762.36605 -516.52462 0 332900 -516.52749 -516.52749 -132.35196 -209.74629 -159.22139 -28.088188 -516.52749 0 333000 -516.52758 -516.52758 0.18291693 -0.57516951 1.3394779 -0.21555762 -516.52758 0 333100 -516.52758 -516.52758 -0.29682753 1.0348973 -1.6411948 -0.28418511 -516.52758 0 333200 -516.52759 -516.52759 0.23753208 0.41978656 0.28600157 0.0068081067 -516.52759 0 333300 -516.52759 -516.52759 0.0076674501 -0.052717173 0.06403496 0.011684563 -516.52759 0 333400 -516.52759 -516.52759 -0.00012929798 -0.00036138066 0.00034773788 -0.00037425116 -516.52759 0 333500 -516.52759 -516.52759 1.1701491e-07 9.8238211e-07 5.049342e-07 -1.1362716e-06 -516.52759 0 333539 -516.52759 -516.52759 -1.2060203e-05 -6.3514588e-06 -1.8529626e-05 -1.1299525e-05 -516.52759 0 Loop time of 0.363323 on 1 procs for 710 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.52461739 -516.527585194 -516.527585194 Force two-norm initial, final = 0.779876 1.83405e-08 Force max component initial, final = 0.60595 1.47235e-08 Final line search alpha, max atom move = 1 1.47235e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29021 | 0.29021 | 0.29021 | 0.0 | 79.88 Neigh | 0.019536 | 0.019536 | 0.019536 | 0.0 | 5.38 Comm | 0.01361 | 0.01361 | 0.01361 | 0.0 | 3.75 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.15 Other | | 0.03929 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 333539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333539 -516.57121 -516.57121 181.15268 649.01679 445.73646 -551.2952 -516.57121 0 333600 -516.57264 -516.57264 -26.401885 -75.011184 -23.095681 18.901211 -516.57264 0 333700 -516.57268 -516.57268 1.5644279 0.085229035 -8.2864017 12.894456 -516.57268 0 333800 -516.57268 -516.57268 -0.17521755 0.044708139 -0.13901556 -0.43134523 -516.57268 0 333900 -516.57268 -516.57268 9.3035231e-05 -0.0011998499 -0.0029828913 0.0044618469 -516.57268 0 334000 -516.57268 -516.57268 8.8074352e-05 0.00095887207 -0.008265907 0.007571258 -516.57268 0 334100 -516.57268 -516.57268 -0.0003092186 0.00066560564 -0.0034687982 0.0018755367 -516.57268 0 334200 -516.57268 -516.57268 -4.7600649e-05 0.00031751551 -8.041685e-05 -0.0003799006 -516.57268 0 334300 -516.57268 -516.57268 2.7225609e-08 -1.3339429e-06 1.9938119e-06 -5.7819219e-07 -516.57268 0 334400 -516.57268 -516.57268 -1.1393159e-08 -1.9142726e-08 -9.4755132e-10 -1.4089201e-08 -516.57268 0 334410 -516.57268 -516.57268 -1.6588301e-08 -1.304734e-08 -2.1446963e-08 -1.5270598e-08 -516.57268 0 Loop time of 0.44203 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 = -516.571205421 -516.572680854 -516.572680854 Force two-norm initial, final = 0.777177 2.72382e-11 Force max component initial, final = 0.515754 1.70413e-11 Final line search alpha, max atom move = 1 1.70413e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3611 | 0.3611 | 0.3611 | 0.0 | 81.69 Neigh | 0.014157 | 0.014157 | 0.014157 | 0.0 | 3.20 Comm | 0.016191 | 0.016191 | 0.016191 | 0.0 | 3.66 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.17 Other | | 0.04969 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334410 -516.61973 -516.61973 363.64842 951.30289 434.3012 -294.65882 -516.61973 0 334500 -516.62024 -516.62024 -5.6230721 4.2181292 -11.304291 -9.7830548 -516.62024 0 334600 -516.62025 -516.62025 1.137367 2.6525441 0.63962466 0.11993224 -516.62025 0 334700 -516.62025 -516.62025 0.014497348 0.012161303 0.0068807171 0.024450025 -516.62025 0 334800 -516.62025 -516.62025 -0.0029624858 -0.010351109 0.0062825684 -0.0048189167 -516.62025 0 334900 -516.62025 -516.62025 -5.9975084e-05 -6.1292877e-05 6.5169256e-06 -0.0001251493 -516.62025 0 335000 -516.62025 -516.62025 -4.3447117e-08 1.0495076e-07 6.8265906e-09 -2.421187e-07 -516.62025 0 335014 -516.62025 -516.62025 -7.38834e-09 -8.0757034e-09 -1.094426e-08 -3.1450563e-09 -516.62025 0 Loop time of 0.284156 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.619730252 -516.620245689 -516.620245689 Force two-norm initial, final = 0.866993 3.30614e-11 Force max component initial, final = 0.755959 8.69778e-12 Final line search alpha, max atom move = 1 8.69778e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2328 | 0.2328 | 0.2328 | 0.0 | 81.93 Neigh | 0.0096722 | 0.0096722 | 0.0096722 | 0.0 | 3.40 Comm | 0.01035 | 0.01035 | 0.01035 | 0.0 | 3.64 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.03 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.16 Other | | 0.03081 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 335014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335014 -516.65885 -516.65885 367.25017 977.44013 338.95492 -214.64454 -516.65885 0 335100 -516.65919 -516.65919 -0.34385746 -0.31219745 -1.689842 0.97046707 -516.65919 0 335200 -516.65919 -516.65919 0.40992543 0.82920898 0.090564399 0.3100029 -516.65919 0 335300 -516.65919 -516.65919 -0.5219997 -0.62465156 -0.16855889 -0.77278864 -516.65919 0 335400 -516.65919 -516.65919 -0.18363592 -0.2619755 -0.076560497 -0.21237178 -516.65919 0 335453 -516.65919 -516.65919 0.0010162123 1.7061568e-05 -8.0254838e-05 0.0031118302 -516.65919 0 Loop time of 0.216577 on 1 procs for 439 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.658846434 -516.659190345 -516.659190345 Force two-norm initial, final = 0.84176 7.84298e-06 Force max component initial, final = 0.776845 2.47404e-06 Final line search alpha, max atom move = 1 2.47404e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17427 | 0.17427 | 0.17427 | 0.0 | 80.47 Neigh | 0.0089033 | 0.0089033 | 0.0089033 | 0.0 | 4.11 Comm | 0.0082004 | 0.0082004 | 0.0082004 | 0.0 | 3.79 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.18 Other | | 0.02476 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 335453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335453 -516.68908 -516.68908 192.78251 661.90497 208.89916 -292.45661 -516.68908 0 335500 -516.68951 -516.68951 22.936011 -8.5694155 38.059235 39.318213 -516.68951 0 335600 -516.68953 -516.68953 -1.8116969 -2.5329758 0.080538276 -2.9826533 -516.68953 0 335700 -516.68953 -516.68953 0.12358803 0.18741715 0.089673725 0.093673208 -516.68953 0 335704 -516.68953 -516.68953 0.015209181 -0.025349789 0.057019955 0.013957376 -516.68953 0 Loop time of 0.116137 on 1 procs for 251 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.689076412 -516.689527993 -516.689527993 Force two-norm initial, final = 0.603621 9.18664e-05 Force max component initial, final = 0.526152 4.53279e-05 Final line search alpha, max atom move = 1 4.53279e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084438 | 0.084438 | 0.084438 | 0.0 | 72.71 Neigh | 0.013312 | 0.013312 | 0.013312 | 0.0 | 11.46 Comm | 0.005234 | 0.005234 | 0.005234 | 0.0 | 4.51 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.04 Modify | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.18 Other | | 0.01291 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335704 -516.71299 -516.71299 -18.80357 268.45818 78.60668 -403.47557 -516.71299 0 335800 -516.71372 -516.71372 -49.543873 -73.766349 -56.046411 -18.81886 -516.71372 0 335900 -516.71373 -516.71373 -0.72968528 0.50953497 -0.015209966 -2.6833808 -516.71373 0 336000 -516.71373 -516.71373 -0.70258341 -0.33135619 -2.6358052 0.85941115 -516.71373 0 336100 -516.71373 -516.71373 -0.34317882 -0.055307811 -0.49070011 -0.48352853 -516.71373 0 336200 -516.71373 -516.71373 -0.011600112 -0.030670032 0.00075244968 -0.0048827528 -516.71373 0 336259 -516.71373 -516.71373 0.032857926 0.12917997 -0.037867889 0.0072616986 -516.71373 0 Loop time of 0.23927 on 1 procs for 555 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 = -516.712991821 -516.713725978 -516.713725978 Force two-norm initial, final = 0.403794 0.000110593 Force max component initial, final = 0.320742 0.000102672 Final line search alpha, max atom move = 1 0.000102672 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18679 | 0.18679 | 0.18679 | 0.0 | 78.07 Neigh | 0.012218 | 0.012218 | 0.012218 | 0.0 | 5.11 Comm | 0.010163 | 0.010163 | 0.010163 | 0.0 | 4.25 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.18 Other | | 0.02959 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336259 -516.73089 -516.73089 -246.29209 -190.46076 -10.06106 -538.35445 -516.73089 0 336300 -516.73207 -516.73207 81.31335 1.2905429 130.85354 111.79597 -516.73207 0 336400 -516.73217 -516.73217 -1.7997274 -0.74629473 -2.2497976 -2.4030897 -516.73217 0 336500 -516.73217 -516.73217 4.804473 10.791585 5.4738326 -1.8519985 -516.73217 0 336600 -516.73217 -516.73217 -0.0069683046 -0.087955366 -0.026346772 0.093397225 -516.73217 0 336700 -516.73217 -516.73217 1.1898639e-05 4.0760971e-05 -2.2958707e-05 1.7893653e-05 -516.73217 0 336747 -516.73217 -516.73217 -2.4062182e-07 -2.358097e-07 -2.1283357e-07 -2.7322218e-07 -516.73217 0 Loop time of 0.209209 on 1 procs for 488 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 = -516.730886277 -516.732173827 -516.732173827 Force two-norm initial, final = 0.473973 1.01029e-09 Force max component initial, final = 0.427929 2.17172e-10 Final line search alpha, max atom move = 1 2.17172e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16051 | 0.16051 | 0.16051 | 0.0 | 76.72 Neigh | 0.013154 | 0.013154 | 0.013154 | 0.0 | 6.29 Comm | 0.0091801 | 0.0091801 | 0.0091801 | 0.0 | 4.39 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.17 Other | | 0.02593 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336747 -516.74603 -516.74603 -387.97124 -498.56282 -59.640989 -605.7099 -516.74603 0 336800 -516.74754 -516.74754 11.483331 24.854686 -7.690255 17.285562 -516.74754 0 336900 -516.74762 -516.74762 3.4419193 3.8194145 3.3253571 3.1809863 -516.74762 0 337000 -516.74763 -516.74763 -0.2660196 -0.75623064 0.0066517874 -0.048479952 -516.74763 0 337100 -516.74763 -516.74763 0.90386754 1.9358785 -1.4843324 2.2600565 -516.74763 0 337200 -516.74763 -516.74763 -0.044303861 -0.064031507 0.019553622 -0.088433699 -516.74763 0 337250 -516.74763 -516.74763 0.013560289 0.024855489 0.010158117 0.0056672607 -516.74763 0 Loop time of 0.255163 on 1 procs for 503 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 = -516.746027907 -516.747626293 -516.747626293 Force two-norm initial, final = 0.643229 2.49022e-05 Force max component initial, final = 0.481354 1.97491e-05 Final line search alpha, max atom move = 1 1.97491e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19313 | 0.19313 | 0.19313 | 0.0 | 75.69 Neigh | 0.017739 | 0.017739 | 0.017739 | 0.0 | 6.95 Comm | 0.011291 | 0.011291 | 0.011291 | 0.0 | 4.43 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.17 Other | | 0.03249 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 337250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337250 -516.75544 -516.75544 -356.62581 -506.18738 -70.17908 -493.51097 -516.75544 0 337300 -516.7564 -516.7564 10.582816 28.198083 13.025417 -9.4750537 -516.7564 0 337322 -516.75643 -516.75643 0.96589291 -2.1549649 1.228078 3.8245656 -516.75643 0 Loop time of 0.0594451 on 1 procs for 72 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.755440887 -516.756426293 -516.756426293 Force two-norm initial, final = 0.576867 0.00720259 Force max component initial, final = 0.402135 0.00303803 Final line search alpha, max atom move = 0.00012207 3.70854e-07 Iterations, force evaluations = 72 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03855 | 0.03855 | 0.03855 | 0.0 | 64.85 Neigh | 0.011505 | 0.011505 | 0.011505 | 0.0 | 19.35 Comm | 0.0028322 | 0.0028322 | 0.0028322 | 0.0 | 4.76 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.15 Other | | 0.006449 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 337322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337322 -516.74775 -516.74775 -375.02418 -653.82392 -105.6221 -365.62652 -516.74775 0 337400 -516.74834 -516.74834 -10.730966 -3.8903412 -11.93746 -16.365097 -516.74834 0 337500 -516.74836 -516.74836 -0.18600385 -0.22915238 -0.21207919 -0.11677998 -516.74836 0 337600 -516.74836 -516.74836 -0.84231249 -0.93294312 -0.48210565 -1.1118887 -516.74836 0 337700 -516.74836 -516.74836 0.20554232 0.30635272 0.17361056 0.13666369 -516.74836 0 337800 -516.74836 -516.74836 -0.0074299835 -0.00019408507 -0.011751556 -0.010344309 -516.74836 0 337839 -516.74836 -516.74836 0.0050103355 0.00071227116 0.010853754 0.0034649815 -516.74836 0 Loop time of 0.308396 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.747754718 -516.748362192 -516.748362192 Force two-norm initial, final = 0.606771 1.13628e-05 Force max component initial, final = 0.519282 8.61786e-06 Final line search alpha, max atom move = 1 8.61786e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24605 | 0.24605 | 0.24605 | 0.0 | 79.78 Neigh | 0.01262 | 0.01262 | 0.01262 | 0.0 | 4.09 Comm | 0.01195 | 0.01195 | 0.01195 | 0.0 | 3.87 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.18 Other | | 0.03714 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337839 -516.71955 -516.71955 -421.58479 -904.21894 -143.56156 -216.97385 -516.71955 0 337900 -516.71979 -516.71979 7.4834029 14.409272 -1.1866794 9.2276163 -516.71979 0 338000 -516.7198 -516.7198 -0.12436241 0.39192389 -0.19783086 -0.56718027 -516.7198 0 338100 -516.7198 -516.7198 -0.14311934 -0.069410694 -0.089950111 -0.26999723 -516.7198 0 338200 -516.7198 -516.7198 0.33625638 0.26160499 0.26136092 0.48580322 -516.7198 0 338300 -516.7198 -516.7198 0.0030649993 0.029916394 -0.0072001344 -0.013521262 -516.7198 0 338400 -516.7198 -516.7198 0.00031300272 0.0009246336 0.00043233305 -0.00041795849 -516.7198 0 338500 -516.7198 -516.7198 7.8736299e-07 8.3638884e-07 2.9538373e-07 1.2303164e-06 -516.7198 0 338581 -516.7198 -516.7198 -1.1476345e-07 1.6150033e-08 8.8126412e-08 -4.4856679e-07 -516.7198 0 Loop time of 0.428521 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.719545176 -516.719803643 -516.719803643 Force two-norm initial, final = 0.748512 3.70275e-10 Force max component initial, final = 0.717962 3.56081e-10 Final line search alpha, max atom move = 1 3.56081e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35285 | 0.35285 | 0.35285 | 0.0 | 82.34 Neigh | 0.0080221 | 0.0080221 | 0.0080221 | 0.0 | 1.87 Comm | 0.015436 | 0.015436 | 0.015436 | 0.0 | 3.60 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.17 Other | | 0.05136 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 338581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338581 -516.67299 -516.67299 378.87817 152.73447 67.24339 916.65666 -516.67299 0 338600 -516.67603 -516.67603 -41.301474 -36.853017 -66.276141 -20.775264 -516.67603 0 338700 -516.67673 -516.67673 2.8076853 -20.185432 37.387001 -8.7785129 -516.67673 0 338800 -516.67675 -516.67675 -0.14978315 0.45038469 0.5933352 -1.4930694 -516.67675 0 338900 -516.67675 -516.67675 -0.11643281 0.54389541 -0.033246062 -0.85994777 -516.67675 0 339000 -516.67675 -516.67675 0.01147924 0.013024424 0.0099840448 0.01142925 -516.67675 0 339100 -516.67675 -516.67675 0.00017537607 3.0268518e-05 -1.4644968e-05 0.00051050465 -516.67675 0 339200 -516.67675 -516.67675 1.4136731e-08 1.0999665e-08 1.0062205e-08 2.1348323e-08 -516.67675 0 339234 -516.67675 -516.67675 -4.0994306e-09 -5.3663178e-09 -3.9777312e-09 -2.9542429e-09 -516.67675 0 Loop time of 0.398083 on 1 procs for 653 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 = -516.672994059 -516.676753476 -516.676753476 Force two-norm initial, final = 0.776573 1.15365e-11 Force max component initial, final = 0.727649 4.26163e-12 Final line search alpha, max atom move = 1 4.26163e-12 Iterations, force evaluations = 653 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31471 | 0.31471 | 0.31471 | 0.0 | 79.06 Neigh | 0.020631 | 0.020631 | 0.020631 | 0.0 | 5.18 Comm | 0.015079 | 0.015079 | 0.015079 | 0.0 | 3.79 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.18 Other | | 0.04683 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 339234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339234 -516.62684 -516.62684 -312.74498 -753.73233 -296.32125 111.81863 -516.62684 0 339300 -516.62699 -516.62699 -0.34060908 -7.8865266 -2.7721008 9.6368002 -516.62699 0 339400 -516.62699 -516.62699 0.13607543 -0.0501326 0.70020216 -0.24184328 -516.62699 0 339500 -516.62699 -516.62699 0.036526536 0.086855881 -0.077432815 0.10015654 -516.62699 0 339600 -516.62699 -516.62699 0.0021027292 0.0088622015 0.0065609717 -0.0091149856 -516.62699 0 339700 -516.62699 -516.62699 -0.0017800029 -7.7377053e-05 0.0027414173 -0.0080040491 -516.62699 0 339761 -516.62699 -516.62699 0.00012389376 0.00011445892 7.0608707e-05 0.00018661364 -516.62699 0 Loop time of 0.261426 on 1 procs for 527 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.626843657 -516.626994991 -516.626994991 Force two-norm initial, final = 0.650062 2.12166e-07 Force max component initial, final = 0.598551 1.48155e-07 Final line search alpha, max atom move = 1 1.48155e-07 Iterations, force evaluations = 527 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21789 | 0.21789 | 0.21789 | 0.0 | 83.35 Neigh | 0.0043879 | 0.0043879 | 0.0043879 | 0.0 | 1.68 Comm | 0.0094988 | 0.0094988 | 0.0094988 | 0.0 | 3.63 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.16 Other | | 0.02914 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 339761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339761 -516.57318 -516.57318 -173.71846 -560.79894 -314.88658 354.53014 -516.57318 0 339800 -516.57388 -516.57388 -14.543534 -6.5500686 -14.279229 -22.801304 -516.57388 0 339900 -516.57393 -516.57393 1.9768529 4.9056382 1.4377394 -0.4128189 -516.57393 0 340000 -516.57393 -516.57393 -0.29029458 -0.42300825 -0.18813916 -0.25973634 -516.57393 0 340100 -516.57393 -516.57393 -0.0096086742 -0.089256861 0.043211035 0.017219803 -516.57393 0 340200 -516.57393 -516.57393 -0.00013917658 -0.00016675774 -0.00011230847 -0.00013846353 -516.57393 0 340300 -516.57393 -516.57393 -1.8469643e-06 -3.080045e-06 -1.7912356e-06 -6.6961219e-07 -516.57393 0 340400 -516.57393 -516.57393 3.763755e-08 -1.4089879e-08 4.321969e-08 8.3782838e-08 -516.57393 0 340401 -516.57393 -516.57393 -8.3678342e-08 -1.7843288e-07 -7.9958992e-08 7.3568461e-09 -516.57393 0 Loop time of 0.302917 on 1 procs for 640 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.573181331 -516.573931109 -516.573931109 Force two-norm initial, final = 0.59088 1.55938e-10 Force max component initial, final = 0.44528 1.41706e-10 Final line search alpha, max atom move = 1 1.41706e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24566 | 0.24566 | 0.24566 | 0.0 | 81.10 Neigh | 0.013072 | 0.013072 | 0.013072 | 0.0 | 4.32 Comm | 0.011229 | 0.011229 | 0.011229 | 0.0 | 3.71 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.03 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.16 Other | | 0.03239 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 340401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340401 -516.5256 -516.5256 -58.840117 -393.80947 -337.531 554.82012 -516.5256 0 340500 -516.52742 -516.52742 -43.148742 -80.430336 1.2901704 -50.30606 -516.52742 0 340600 -516.52745 -516.52745 0.72496899 1.0020168 0.31398103 0.85890911 -516.52745 0 340700 -516.52745 -516.52745 -0.051934234 0.018561365 0.021944325 -0.19630839 -516.52745 0 340800 -516.52745 -516.52745 0.0050136166 0.0018278701 0.0076090393 0.0056039404 -516.52745 0 340900 -516.52745 -516.52745 0.0044658455 0.017934121 -0.00060062296 -0.0039359613 -516.52745 0 341000 -516.52745 -516.52745 3.611542e-05 0.00010824359 -5.6493542e-05 5.6596213e-05 -516.52745 0 341100 -516.52745 -516.52745 1.3872937e-05 8.4413252e-06 1.1411625e-05 2.176586e-05 -516.52745 0 341200 -516.52745 -516.52745 -9.5060034e-09 -1.9928582e-09 3.5061405e-10 -2.6875766e-08 -516.52745 0 341233 -516.52745 -516.52745 4.5633143e-09 -1.2687232e-08 1.1979018e-08 1.4398157e-08 -516.52745 0 Loop time of 0.429634 on 1 procs for 832 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 = -516.525600505 -516.527448766 -516.527448766 Force two-norm initial, final = 0.620642 1.91476e-11 Force max component initial, final = 0.440543 1.14308e-11 Final line search alpha, max atom move = 1 1.14308e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3428 | 0.3428 | 0.3428 | 0.0 | 79.79 Neigh | 0.022727 | 0.022727 | 0.022727 | 0.0 | 5.29 Comm | 0.016479 | 0.016479 | 0.016479 | 0.0 | 3.84 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.16 Other | | 0.0468 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341233 -516.49603 -516.49603 89.18395 -129.00219 -359.86498 756.41902 -516.49603 0 341300 -516.4996 -516.4996 78.52134 87.957944 113.04882 34.557253 -516.4996 0 341400 -516.49975 -516.49975 0.45603042 -2.2465163 2.2405214 1.3740862 -516.49975 0 341500 -516.49975 -516.49975 0.82334446 -4.6832548 2.8471185 4.3061697 -516.49975 0 341600 -516.49975 -516.49975 0.10876442 0.04075911 1.8215533 -1.5360192 -516.49975 0 341700 -516.49975 -516.49975 -0.033732718 -0.038104871 -0.031110481 -0.031982803 -516.49975 0 341800 -516.49975 -516.49975 -6.4335764e-05 -7.1827082e-05 -2.3864556e-05 -9.7315654e-05 -516.49975 0 341900 -516.49975 -516.49975 -2.6205102e-07 -4.6327298e-07 1.1248179e-07 -4.3536188e-07 -516.49975 0 342000 -516.49975 -516.49975 4.3594893e-09 8.5542204e-09 6.4684393e-10 3.8774035e-09 -516.49975 0 342029 -516.49975 -516.49975 -1.0949627e-08 -5.6125084e-09 -5.0059854e-09 -2.2230386e-08 -516.49975 0 Loop time of 0.395402 on 1 procs for 796 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.496031322 -516.499754313 -516.499754313 Force two-norm initial, final = 0.701286 2.78074e-11 Force max component initial, final = 0.600729 1.76538e-11 Final line search alpha, max atom move = 1 1.76538e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31436 | 0.31436 | 0.31436 | 0.0 | 79.51 Neigh | 0.023475 | 0.023475 | 0.023475 | 0.0 | 5.94 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 3.79 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.16 Other | | 0.04183 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 342029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342029 -516.49345 -516.49345 75.31485 -5.0642167 -371.73413 602.74289 -516.49345 0 342100 -516.49544 -516.49544 -16.344314 -6.002958 -29.062874 -13.96711 -516.49544 0 342200 -516.49555 -516.49555 1.5593152 4.9996562 1.4104794 -1.7321899 -516.49555 0 342300 -516.49555 -516.49555 1.9744993 2.5403625 1.7559602 1.6271751 -516.49555 0 342400 -516.49555 -516.49555 -0.061470107 -0.00029533663 -0.46006678 0.27595179 -516.49555 0 342443 -516.49555 -516.49555 -0.001089855 0.023455061 0.019957754 -0.04668238 -516.49555 0 Loop time of 0.204523 on 1 procs for 414 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.493452975 -516.495546976 -516.495546976 Force two-norm initial, final = 0.583677 4.8676e-05 Force max component initial, final = 0.478876 3.70864e-05 Final line search alpha, max atom move = 1 3.70864e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1604 | 0.1604 | 0.1604 | 0.0 | 78.43 Neigh | 0.01467 | 0.01467 | 0.01467 | 0.0 | 7.17 Comm | 0.0079052 | 0.0079052 | 0.0079052 | 0.0 | 3.87 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.16 Other | | 0.02116 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 342443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342443 -516.50339 -516.50339 3.6944154 -0.21444157 -323.97988 335.27757 -516.50339 0 342500 -516.50395 -516.50395 -12.812714 2.1514833 -13.931674 -26.657951 -516.50395 0 342600 -516.50399 -516.50399 0.38926157 0.42311692 0.97842714 -0.23375933 -516.50399 0 342700 -516.50399 -516.50399 -0.0086688685 0.38564183 -0.1824063 -0.22924213 -516.50399 0 342800 -516.50399 -516.50399 0.0088505496 -0.059293715 0.061922864 0.023922499 -516.50399 0 342900 -516.50399 -516.50399 0.0026080357 0.0028427916 0.0024182497 0.0025630658 -516.50399 0 343000 -516.50399 -516.50399 3.5915493e-05 6.1805195e-05 -8.3252208e-06 5.4266504e-05 -516.50399 0 343006 -516.50399 -516.50399 0.00060755229 0.00027469648 0.0009020235 0.0006459369 -516.50399 0 Loop time of 0.32245 on 1 procs for 563 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.503393775 -516.503994611 -516.503994611 Force two-norm initial, final = 0.380448 9.11224e-07 Force max component initial, final = 0.266446 7.16986e-07 Final line search alpha, max atom move = 1 7.16986e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26085 | 0.26085 | 0.26085 | 0.0 | 80.89 Neigh | 0.011428 | 0.011428 | 0.011428 | 0.0 | 3.54 Comm | 0.012067 | 0.012067 | 0.012067 | 0.0 | 3.74 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.18 Other | | 0.03743 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 343006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343006 -516.51606 -516.51606 13.739466 27.665888 -169.03582 182.58833 -516.51606 0 343100 -516.51622 -516.51622 -3.9913908 -5.2926764 -5.1041209 -1.577375 -516.51622 0 343200 -516.51623 -516.51623 -0.75244359 -0.3840832 -1.0000644 -0.87318314 -516.51623 0 343300 -516.51623 -516.51623 -0.0018787813 0.0011046367 -0.0021613848 -0.0045795959 -516.51623 0 343400 -516.51623 -516.51623 -9.7691488e-06 0.00065703835 -0.00055268984 -0.00013365596 -516.51623 0 343402 -516.51623 -516.51623 -0.00023444515 -0.00011329915 4.6516977e-05 -0.00063655327 -516.51623 0 Loop time of 0.201608 on 1 procs for 396 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 = -516.516063917 -516.516226138 -516.516226138 Force two-norm initial, final = 0.204461 5.29671e-07 Force max component initial, final = 0.145119 5.05908e-07 Final line search alpha, max atom move = 1 5.05908e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16519 | 0.16519 | 0.16519 | 0.0 | 81.94 Neigh | 0.0063903 | 0.0063903 | 0.0063903 | 0.0 | 3.17 Comm | 0.0072026 | 0.0072026 | 0.0072026 | 0.0 | 3.57 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.16 Other | | 0.02245 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 343402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343402 -516.52335 -516.52335 16.451281 30.285642 -48.726959 67.79516 -516.52335 0 343500 -516.52337 -516.52337 0.253712 0.27338946 0.27471884 0.21302772 -516.52337 0 343600 -516.52337 -516.52337 0.077305273 0.078153054 0.0022494511 0.15151332 -516.52337 0 343700 -516.52337 -516.52337 0.033751599 0.028839535 0.098646726 -0.026231466 -516.52337 0 343800 -516.52337 -516.52337 -0.011071142 -0.016138142 -0.0069789478 -0.010096335 -516.52337 0 343900 -516.52337 -516.52337 -0.00029872005 -0.00038341628 -0.00037761987 -0.00013512401 -516.52337 0 344000 -516.52337 -516.52337 -3.9286172e-06 -1.9695346e-05 -3.1166599e-05 3.9076093e-05 -516.52337 0 344100 -516.52337 -516.52337 -1.0157866e-08 4.243259e-08 -3.858686e-08 -3.4319328e-08 -516.52337 0 344200 -516.52337 -516.52337 5.9006174e-09 -5.5652039e-09 1.2888673e-08 1.0378383e-08 -516.52337 0 344252 -516.52337 -516.52337 -1.9078488e-09 -3.9260509e-10 -2.6126943e-09 -2.7182471e-09 -516.52337 0 Loop time of 0.435882 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 = -516.52335057 -516.523370674 -516.523370674 Force two-norm initial, final = 0.0727096 3.44819e-12 Force max component initial, final = 0.0538857 2.16054e-12 Final line search alpha, max atom move = 1 2.16054e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36762 | 0.36762 | 0.36762 | 0.0 | 84.34 Neigh | 0.0014467 | 0.0014467 | 0.0014467 | 0.0 | 0.33 Comm | 0.01566 | 0.01566 | 0.01566 | 0.0 | 3.59 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.17 Other | | 0.0503 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344252 -516.51793 -516.51793 -8.9514341 -18.832276 35.786776 -43.808802 -516.51793 0 344300 -516.51793 -516.51793 0.60834983 0.71359404 0.74846253 0.36299292 -516.51793 0 344400 -516.51793 -516.51793 -0.061170585 -0.1051552 -0.17294898 0.094592421 -516.51793 0 344500 -516.51793 -516.51793 -0.00067278289 0.00026283514 0.0051650227 -0.0074462065 -516.51793 0 344524 -516.51793 -516.51793 -0.0015665665 -0.0013251404 -0.0016674653 -0.0017070937 -516.51793 0 Loop time of 0.12383 on 1 procs for 272 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.51792559 -516.517934845 -516.517934845 Force two-norm initial, final = 0.0487169 2.22001e-06 Force max component initial, final = 0.0348214 1.35689e-06 Final line search alpha, max atom move = 1 1.35689e-06 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10446 | 0.10446 | 0.10446 | 0.0 | 84.36 Neigh | 0.001451 | 0.001451 | 0.001451 | 0.0 | 1.17 Comm | 0.0042739 | 0.0042739 | 0.0042739 | 0.0 | 3.45 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.03 Modify | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.15 Other | | 0.01341 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344524 -516.50575 -516.50575 -7.9020045 -18.623156 142.21904 -147.3019 -516.50575 0 344600 -516.50586 -516.50586 -0.77559807 -3.9618478 1.3564799 0.27857371 -516.50586 0 344700 -516.50587 -516.50587 -0.65021148 0.50588489 -1.7589195 -0.69759988 -516.50587 0 344800 -516.50587 -516.50587 -0.027104226 -0.023815103 -0.032263107 -0.025234467 -516.50587 0 344869 -516.50587 -516.50587 2.2734072e-06 0.001596119 -0.0016894789 0.00010018013 -516.50587 0 Loop time of 0.167796 on 1 procs for 345 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.505748749 -516.505865422 -516.505865422 Force two-norm initial, final = 0.16778 2.34418e-06 Force max component initial, final = 0.117081 1.34274e-06 Final line search alpha, max atom move = 1 1.34274e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13546 | 0.13546 | 0.13546 | 0.0 | 80.73 Neigh | 0.0078661 | 0.0078661 | 0.0078661 | 0.0 | 4.69 Comm | 0.0062006 | 0.0062006 | 0.0062006 | 0.0 | 3.70 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.03 Modify | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.15 Other | | 0.01798 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 344869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344869 -516.49585 -516.49585 13.159156 18.606084 293.36446 -272.49307 -516.49585 0 344900 -516.49624 -516.49624 2.40891 14.063021 6.8054213 -13.641712 -516.49624 0 345000 -516.4963 -516.4963 -1.171892 -1.1426866 -1.2105962 -1.1623931 -516.4963 0 345100 -516.4963 -516.4963 -0.27709348 -0.61265965 0.055017017 -0.2736378 -516.4963 0 345200 -516.4963 -516.4963 -0.0048834774 -0.048773363 0.091401175 -0.057278243 -516.4963 0 345300 -516.4963 -516.4963 -0.068419706 -0.014415917 0.017220713 -0.20806391 -516.4963 0 345400 -516.4963 -516.4963 0.030984099 0.032905578 0.045089205 0.014957516 -516.4963 0 345500 -516.4963 -516.4963 -0.0019118069 -0.0021574084 -0.0023193661 -0.0012586464 -516.4963 0 345600 -516.4963 -516.4963 0.00052407693 0.0019654346 -0.00062848864 0.00023528488 -516.4963 0 345700 -516.4963 -516.4963 -2.0211307e-10 1.4984888e-08 -3.3203537e-08 1.761231e-08 -516.4963 0 345800 -516.4963 -516.4963 -6.9438638e-09 -8.282912e-09 -7.8343693e-09 -4.7143101e-09 -516.4963 0 345806 -516.4963 -516.4963 -1.3464781e-08 -2.866347e-08 -2.6597162e-09 -9.0711551e-09 -516.4963 0 Loop time of 0.462658 on 1 procs for 937 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 = -516.495853905 -516.496297834 -516.496297834 Force two-norm initial, final = 0.326217 2.8173e-11 Force max component initial, final = 0.233165 2.278e-11 Final line search alpha, max atom move = 1 2.278e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38235 | 0.38235 | 0.38235 | 0.0 | 82.64 Neigh | 0.011415 | 0.011415 | 0.011415 | 0.0 | 2.47 Comm | 0.016769 | 0.016769 | 0.016769 | 0.0 | 3.62 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.04 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.16 Other | | 0.05123 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 345806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345806 -516.49633 -516.49633 -6.0354306 56.124216 386.06705 -460.29756 -516.49633 0 345900 -516.49776 -516.49776 22.07769 40.054881 19.069007 7.1091835 -516.49776 0 346000 -516.49779 -516.49779 0.7077422 2.0010133 -0.45082747 0.57304083 -516.49779 0 346100 -516.49779 -516.49779 -0.27351342 -0.31672283 -0.20355163 -0.30026579 -516.49779 0 346200 -516.49779 -516.49779 0.28854489 0.13679669 0.33758924 0.39124875 -516.49779 0 346300 -516.49779 -516.49779 0.08663723 -0.065759088 -0.16143242 0.4871032 -516.49779 0 346400 -516.49779 -516.49779 0.044917465 -0.030999459 -0.11107046 0.27682232 -516.49779 0 346500 -516.49779 -516.49779 0.031863834 0.020955934 0.051904703 0.022730865 -516.49779 0 346600 -516.49779 -516.49779 0.0026080745 0.001234817 0.0027035725 0.0038858339 -516.49779 0 346700 -516.49779 -516.49779 2.9562289e-07 1.5236731e-06 -2.8975062e-08 -6.0782938e-07 -516.49779 0 346800 -516.49779 -516.49779 1.0955273e-07 9.1228315e-08 1.6384176e-07 7.3588118e-08 -516.49779 0 346900 -516.49779 -516.49779 9.8770122e-10 6.3020374e-09 4.1854646e-09 -7.5243983e-09 -516.49779 0 346985 -516.49779 -516.49779 3.6283238e-09 -1.0277648e-08 6.8877717e-09 1.4274848e-08 -516.49779 0 Loop time of 0.565842 on 1 procs for 1179 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.496329285 -516.497787809 -516.497787809 Force two-norm initial, final = 0.493867 1.53621e-11 Force max component initial, final = 0.365809 1.13454e-11 Final line search alpha, max atom move = 1 1.13454e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46612 | 0.46612 | 0.46612 | 0.0 | 82.38 Neigh | 0.016981 | 0.016981 | 0.016981 | 0.0 | 3.00 Comm | 0.020565 | 0.020565 | 0.020565 | 0.0 | 3.63 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.16 Other | | 0.06111 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 346985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346985 -516.51773 -516.51773 -95.023048 67.880043 368.65185 -721.60104 -516.51773 0 347000 -516.52018 -516.52018 115.94538 -40.040623 157.15155 230.72521 -516.52018 0 347100 -516.52119 -516.52119 20.580429 -22.353686 47.229473 36.865499 -516.52119 0 347200 -516.52122 -516.52122 2.9544139 2.1313891 3.7926891 2.9391636 -516.52122 0 347300 -516.52122 -516.52122 -0.50527625 -0.50830122 -0.87374312 -0.13378443 -516.52122 0 347400 -516.52122 -516.52122 0.0082075522 0.13277469 -0.12719498 0.019042947 -516.52122 0 347500 -516.52122 -516.52122 0.00036137299 0.00048153504 0.00047561824 0.00012696569 -516.52122 0 347600 -516.52122 -516.52122 3.1014089e-05 1.4061782e-05 3.8703733e-05 4.0276751e-05 -516.52122 0 347700 -516.52122 -516.52122 1.1275405e-08 -1.825797e-07 -9.6648217e-08 3.1305413e-07 -516.52122 0 347714 -516.52122 -516.52122 9.5027306e-08 1.1663691e-07 7.6290574e-08 9.2154436e-08 -516.52122 0 Loop time of 0.441904 on 1 procs for 729 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 = -516.517729818 -516.521223574 -516.521223574 Force two-norm initial, final = 0.672685 1.42907e-10 Force max component initial, final = 0.573342 9.26414e-11 Final line search alpha, max atom move = 1 9.26414e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3409 | 0.3409 | 0.3409 | 0.0 | 77.14 Neigh | 0.02671 | 0.02671 | 0.02671 | 0.0 | 6.04 Comm | 0.016839 | 0.016839 | 0.016839 | 0.0 | 3.81 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.16 Other | | 0.05661 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347714 -516.5629 -516.5629 26.520279 305.1715 343.0624 -568.67307 -516.5629 0 347800 -516.56474 -516.56474 -12.060104 0.060535409 -5.5033248 -30.737524 -516.56474 0 347900 -516.56479 -516.56479 -2.6941722 -2.7535328 -0.49043236 -4.8385516 -516.56479 0 348000 -516.56479 -516.56479 -0.32329282 0.14313876 -0.61862266 -0.49439457 -516.56479 0 348100 -516.56479 -516.56479 -0.002313135 0.0041743069 0.0043050437 -0.015418756 -516.56479 0 348200 -516.56479 -516.56479 -0.00094284063 -0.00040945191 -0.00089726923 -0.0015218008 -516.56479 0 348300 -516.56479 -516.56479 -3.9053507e-06 -4.777917e-06 -3.6764394e-06 -3.2616957e-06 -516.56479 0 348400 -516.56479 -516.56479 -4.2937273e-08 -3.8156609e-08 -4.7045175e-08 -4.3610035e-08 -516.56479 0 348425 -516.56479 -516.56479 -5.07178e-09 -5.2030691e-09 -5.5861007e-09 -4.4261703e-09 -516.56479 0 Loop time of 0.413809 on 1 procs for 711 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 = -516.56290087 -516.564790476 -516.564790476 Force two-norm initial, final = 0.600795 1.00392e-11 Force max component initial, final = 0.451668 4.43581e-12 Final line search alpha, max atom move = 1 4.43581e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32662 | 0.32662 | 0.32662 | 0.0 | 78.93 Neigh | 0.024461 | 0.024461 | 0.024461 | 0.0 | 5.91 Comm | 0.015768 | 0.015768 | 0.015768 | 0.0 | 3.81 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.16 Other | | 0.04618 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 348425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348425 -516.61581 -516.61581 152.22962 503.64757 317.47555 -364.43426 -516.61581 0 348500 -516.61655 -516.61655 8.2294763 9.4651944 3.2975414 11.925693 -516.61655 0 348600 -516.61656 -516.61656 -1.1783472 0.24248462 -2.7023811 -1.0751451 -516.61656 0 348700 -516.61656 -516.61656 0.37095787 0.28380082 1.0217312 -0.1926584 -516.61656 0 348800 -516.61656 -516.61656 0.18538558 0.051225144 0.18150732 0.32342426 -516.61656 0 348900 -516.61656 -516.61656 -0.00054343199 -0.00076206504 -0.00035605193 -0.00051217899 -516.61656 0 349000 -516.61656 -516.61656 0.00041614217 0.00093367821 -0.00035769175 0.00067244005 -516.61656 0 349044 -516.61656 -516.61656 2.7456198e-05 -7.9518575e-07 6.3137521e-05 2.0026258e-05 -516.61656 0 Loop time of 0.37553 on 1 procs for 619 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.615807854 -516.616563549 -516.616563549 Force two-norm initial, final = 0.563861 6.08907e-08 Force max component initial, final = 0.399957 5.01368e-08 Final line search alpha, max atom move = 1 5.01368e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30309 | 0.30309 | 0.30309 | 0.0 | 80.71 Neigh | 0.011518 | 0.011518 | 0.011518 | 0.0 | 3.07 Comm | 0.014141 | 0.014141 | 0.014141 | 0.0 | 3.77 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.17 Other | | 0.04601 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 349044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349044 -516.66682 -516.66682 264.34998 672.58497 286.10089 -165.63592 -516.66682 0 349100 -516.66702 -516.66702 5.4694483 2.7190984 -1.5123178 15.201564 -516.66702 0 349200 -516.66703 -516.66703 -0.17134669 -0.40480452 -1.2178837 1.1086482 -516.66703 0 349300 -516.66703 -516.66703 -0.60545209 -0.82504426 0.033510388 -1.0248224 -516.66703 0 349400 -516.66703 -516.66703 0.53622793 1.513279 0.69559746 -0.60019268 -516.66703 0 349500 -516.66703 -516.66703 0.0089057855 0.035038725 0.021619827 -0.029941196 -516.66703 0 349565 -516.66703 -516.66703 -1.238548e-06 -3.3785011e-05 -1.9459723e-05 4.952909e-05 -516.66703 0 Loop time of 0.31242 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.666822269 -516.667027945 -516.667027945 Force two-norm initial, final = 0.59717 1.01699e-07 Force max component initial, final = 0.534109 3.93409e-08 Final line search alpha, max atom move = 1 3.93409e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25037 | 0.25037 | 0.25037 | 0.0 | 80.14 Neigh | 0.010826 | 0.010826 | 0.010826 | 0.0 | 3.47 Comm | 0.012034 | 0.012034 | 0.012034 | 0.0 | 3.85 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.16 Other | | 0.03858 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349565 -516.70541 -516.70541 432.65891 945.03262 259.19664 93.747458 -516.70541 0 349600 -516.70555 -516.70555 -4.6626544 -3.4212885 -6.4916552 -4.0750196 -516.70555 0 349700 -516.70555 -516.70555 1.7593053 0.073867468 0.56740575 4.6366426 -516.70555 0 349800 -516.70555 -516.70555 0.86754133 0.62094321 2.0006325 -0.01895175 -516.70555 0 349900 -516.70555 -516.70555 -0.045114339 -0.2296115 0.12042848 -0.026159994 -516.70555 0 349994 -516.70555 -516.70555 -0.035473738 -0.058777366 -0.025617738 -0.02202611 -516.70555 0 Loop time of 0.239546 on 1 procs for 429 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 = -516.705405384 -516.705548095 -516.705548095 Force two-norm initial, final = 0.782144 5.41169e-05 Force max component initial, final = 0.750547 4.66783e-05 Final line search alpha, max atom move = 1 4.66783e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19448 | 0.19448 | 0.19448 | 0.0 | 81.19 Neigh | 0.0055943 | 0.0055943 | 0.0055943 | 0.0 | 2.34 Comm | 0.0090401 | 0.0090401 | 0.0090401 | 0.0 | 3.77 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.18 Other | | 0.02992 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 349994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349994 -516.72609 -516.72609 374.43326 741.36346 197.875 184.06133 -516.72609 0 350000 -516.72625 -516.72625 47.200122 -13.31138 91.753799 63.157948 -516.72625 0 350100 -516.7263 -516.7263 1.81754 2.5650465 1.7447741 1.1427995 -516.7263 0 350200 -516.7263 -516.7263 0.24104027 0.061480166 0.29326052 0.36838013 -516.7263 0 350300 -516.7263 -516.7263 0.24551939 0.19018425 0.45043387 0.095940037 -516.7263 0 350400 -516.7263 -516.7263 0.16179661 0.20692759 0.032411514 0.24605072 -516.7263 0 350500 -516.7263 -516.7263 -0.0095913252 0.001114703 -0.016597993 -0.013290685 -516.7263 0 350501 -516.7263 -516.7263 0.0012584943 0.0027369358 -0.0030170904 0.0040556376 -516.7263 0 Loop time of 0.285295 on 1 procs for 507 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 = -516.726086593 -516.726299197 -516.726299197 Force two-norm initial, final = 0.628894 4.81125e-06 Force max component initial, final = 0.588936 3.22251e-06 Final line search alpha, max atom move = 1 3.22251e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22918 | 0.22918 | 0.22918 | 0.0 | 80.33 Neigh | 0.0071182 | 0.0071182 | 0.0071182 | 0.0 | 2.50 Comm | 0.011184 | 0.011184 | 0.011184 | 0.0 | 3.92 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.07 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.17 Other | | 0.03712 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 350501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350501 -516.73026 -516.73026 273.84762 483.6864 110.84545 227.011 -516.73026 0 350600 -516.73053 -516.73053 -10.781576 -15.528433 -14.262851 -2.5534426 -516.73053 0 350700 -516.73054 -516.73054 -0.0930348 0.062277558 -0.23645841 -0.10492355 -516.73054 0 350800 -516.73054 -516.73054 -0.11572276 -0.027845152 -0.20286437 -0.11645877 -516.73054 0 350900 -516.73054 -516.73054 -0.015189727 -0.017670865 -0.017799801 -0.010098515 -516.73054 0 351000 -516.73054 -516.73054 -0.00067431311 -0.0017496088 0.0022276737 -0.0025010043 -516.73054 0 351053 -516.73054 -516.73054 0.0037083922 0.0034164567 0.0032253513 0.0044833686 -516.73054 0 Loop time of 0.289158 on 1 procs for 552 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.730258888 -516.730535063 -516.730535063 Force two-norm initial, final = 0.438568 5.78475e-06 Force max component initial, final = 0.384325 3.56289e-06 Final line search alpha, max atom move = 1 3.56289e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21016 | 0.21016 | 0.21016 | 0.0 | 72.68 Neigh | 0.0099757 | 0.0099757 | 0.0099757 | 0.0 | 3.45 Comm | 0.020727 | 0.020727 | 0.020727 | 0.0 | 7.17 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.16 Other | | 0.04773 | | | 16.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 351053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351053 -516.72505 -516.72505 261.68095 425.06192 62.649001 297.33195 -516.72505 0 351100 -516.72549 -516.72549 22.570317 -5.7934921 52.586438 20.918004 -516.72549 0 351200 -516.72552 -516.72552 0.16500528 -0.68755265 3.5122509 -2.3296824 -516.72552 0 351300 -516.72552 -516.72552 -0.28199181 -0.52558969 0.017102843 -0.33748859 -516.72552 0 351400 -516.72552 -516.72552 0.00069366348 0.043449165 -0.021146843 -0.020221331 -516.72552 0 351500 -516.72552 -516.72552 -0.0073110891 0.0052452385 -0.0037240396 -0.023454466 -516.72552 0 351600 -516.72552 -516.72552 -4.6813341e-05 -4.1247535e-05 -6.8402785e-05 -3.0789703e-05 -516.72552 0 351700 -516.72552 -516.72552 -2.0846977e-06 -2.1796427e-06 -2.6894472e-06 -1.3850032e-06 -516.72552 0 351795 -516.72552 -516.72552 2.2733262e-07 -1.6078859e-07 4.7436065e-07 3.6842581e-07 -516.72552 0 Loop time of 0.318837 on 1 procs for 742 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.725046387 -516.725516755 -516.725516755 Force two-norm initial, final = 0.424211 4.96623e-10 Force max component initial, final = 0.337806 3.77067e-10 Final line search alpha, max atom move = 1 3.77067e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25638 | 0.25638 | 0.25638 | 0.0 | 80.41 Neigh | 0.0061696 | 0.0061696 | 0.0061696 | 0.0 | 1.94 Comm | 0.013474 | 0.013474 | 0.013474 | 0.0 | 4.23 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.04 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.19 Other | | 0.04208 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 351795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351795 -516.71626 -516.71626 101.1784 91.40822 -11.914906 224.04188 -516.71626 0 351800 -516.71643 -516.71643 -253.64487 -184.11495 -342.12966 -234.69001 -516.71643 0 351900 -516.71654 -516.71654 5.0202054 1.777725 4.0839299 9.1989613 -516.71654 0 352000 -516.71654 -516.71654 1.5468281 5.3868426 0.68094864 -1.4273069 -516.71654 0 352100 -516.71654 -516.71654 -0.66900222 -0.62622352 -1.2569238 -0.12385933 -516.71654 0 352200 -516.71654 -516.71654 0.20401654 0.019945916 0.23541251 0.35669118 -516.71654 0 352300 -516.71654 -516.71654 -0.0084303644 0.0081206212 -0.019675964 -0.01373575 -516.71654 0 352400 -516.71654 -516.71654 -7.2108073e-05 -6.4252649e-05 -9.1617683e-05 -6.0453886e-05 -516.71654 0 352500 -516.71654 -516.71654 1.9461702e-07 1.0967173e-07 1.6824299e-07 3.0593634e-07 -516.71654 0 352528 -516.71654 -516.71654 1.2021504e-05 1.3708863e-05 1.2771445e-05 9.5842032e-06 -516.71654 0 Loop time of 0.34486 on 1 procs for 733 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 = -516.716261406 -516.716537048 -516.716537048 Force two-norm initial, final = 0.204421 1.68528e-08 Force max component initial, final = 0.178086 1.08977e-08 Final line search alpha, max atom move = 1 1.08977e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27574 | 0.27574 | 0.27574 | 0.0 | 79.96 Neigh | 0.0068209 | 0.0068209 | 0.0068209 | 0.0 | 1.98 Comm | 0.014633 | 0.014633 | 0.014633 | 0.0 | 4.24 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.05 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.19 Other | | 0.04684 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 352528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352528 -516.70077 -516.70077 -57.300713 -246.35387 -84.448461 158.90019 -516.70077 0 352600 -516.70093 -516.70093 1.9561427 -4.2101484 3.2000626 6.8785139 -516.70093 0 352700 -516.70093 -516.70093 -0.19751146 -0.23494839 -0.18050132 -0.17708467 -516.70093 0 352800 -516.70093 -516.70093 -0.0020836654 -0.0086044613 0.0023959062 -4.2441057e-05 -516.70093 0 352900 -516.70093 -516.70093 0.01902311 -0.025642281 0.042551676 0.040159935 -516.70093 0 352915 -516.70093 -516.70093 -0.00044626303 -9.4726116e-05 -0.00059945833 -0.00064460465 -516.70093 0 Loop time of 0.185462 on 1 procs for 387 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 = -516.700774387 -516.700932907 -516.700932907 Force two-norm initial, final = 0.247813 4.07561e-06 Force max component initial, final = 0.195841 9.3278e-07 Final line search alpha, max atom move = 1 9.3278e-07 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14635 | 0.14635 | 0.14635 | 0.0 | 78.91 Neigh | 0.0061657 | 0.0061657 | 0.0061657 | 0.0 | 3.32 Comm | 0.0078797 | 0.0078797 | 0.0078797 | 0.0 | 4.25 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.04 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.19 Other | | 0.02465 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 352915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352915 -516.67636 -516.67636 -237.78079 -602.56557 -212.04904 101.27224 -516.67636 0 353000 -516.67648 -516.67648 -1.9799304 -1.9463201 -1.6155838 -2.3778873 -516.67648 0 353100 -516.67648 -516.67648 0.043476583 0.1310329 0.0030822552 -0.003685408 -516.67648 0 353200 -516.67648 -516.67648 0.0080049237 0.0048050539 0.010242785 0.0089669322 -516.67648 0 353300 -516.67648 -516.67648 0.00043103622 0.00082299185 0.00025628919 0.00021382762 -516.67648 0 353400 -516.67648 -516.67648 -0.00018879262 -0.00038196186 2.4101674e-05 -0.00020851767 -516.67648 0 353429 -516.67648 -516.67648 9.0399276e-06 -8.7137063e-06 2.4912621e-05 1.0920868e-05 -516.67648 0 Loop time of 0.27536 on 1 procs for 514 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 = -516.676364911 -516.676477842 -516.676477842 Force two-norm initial, final = 0.515241 2.29329e-08 Force max component initial, final = 0.479014 1.98024e-08 Final line search alpha, max atom move = 1 1.98024e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2235 | 0.2235 | 0.2235 | 0.0 | 81.17 Neigh | 0.0057838 | 0.0057838 | 0.0057838 | 0.0 | 2.10 Comm | 0.010536 | 0.010536 | 0.010536 | 0.0 | 3.83 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.20 Other | | 0.0349 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 353429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353429 -516.64038 -516.64038 -398.77852 -923.07111 -340.59287 67.328424 -516.64038 0 353500 -516.64052 -516.64052 -1.5207415 -1.2220143 -2.3029071 -1.037303 -516.64052 0 353600 -516.64052 -516.64052 -0.0056618227 0.52226434 -0.43890057 -0.10034924 -516.64052 0 353700 -516.64052 -516.64052 0.075213003 0.0067096723 0.072247626 0.14668171 -516.64052 0 353800 -516.64052 -516.64052 0.00036656047 -0.0005342106 0.0021424126 -0.00050852064 -516.64052 0 353900 -516.64052 -516.64052 0.00010894228 7.5717459e-06 0.00015154232 0.00016771277 -516.64052 0 354000 -516.64052 -516.64052 1.1638164e-06 -3.0680453e-06 1.9629577e-05 -1.3070082e-05 -516.64052 0 354100 -516.64052 -516.64052 -1.8760466e-08 1.9690098e-07 -2.1474504e-07 -3.8437336e-08 -516.64052 0 354195 -516.64052 -516.64052 -5.6405201e-09 -7.0512245e-09 -3.9183177e-09 -5.952018e-09 -516.64052 0 Loop time of 0.410101 on 1 procs for 766 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.640378686 -516.640517862 -516.640517862 Force two-norm initial, final = 0.784191 9.21742e-12 Force max component initial, final = 0.733723 5.60536e-12 Final line search alpha, max atom move = 1 5.60536e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34353 | 0.34353 | 0.34353 | 0.0 | 83.77 Neigh | 0.003392 | 0.003392 | 0.003392 | 0.0 | 0.83 Comm | 0.014389 | 0.014389 | 0.014389 | 0.0 | 3.51 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.17 Other | | 0.04798 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 354195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354195 -516.59224 -516.59224 -410.33128 -990.17667 -410.45181 169.63463 -516.59224 0 354200 -516.5924 -516.5924 -153.33105 -168.05819 -237.72909 -54.205882 -516.5924 0 354300 -516.59252 -516.59252 -0.36028049 0.087031128 -0.3367491 -0.83112351 -516.59252 0 354400 -516.59252 -516.59252 0.02910635 -0.038734463 0.0279147 0.098138814 -516.59252 0 354500 -516.59252 -516.59252 0.00013735041 0.00088653751 -0.0053949932 0.0049205069 -516.59252 0 354600 -516.59252 -516.59252 -5.809463e-06 -4.3588783e-06 -3.874434e-06 -9.1950768e-06 -516.59252 0 354700 -516.59252 -516.59252 9.1166564e-08 8.2910757e-08 1.6813869e-08 1.7377506e-07 -516.59252 0 354800 -516.59252 -516.59252 7.9692134e-09 2.6886305e-09 1.6230059e-09 1.9596004e-08 -516.59252 0 354802 -516.59252 -516.59252 2.8830097e-10 1.480689e-09 2.219558e-09 -2.835344e-09 -516.59252 0 Loop time of 0.312785 on 1 procs for 607 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 = -516.592243343 -516.592521019 -516.592521019 Force two-norm initial, final = 0.863736 4.96915e-12 Force max component initial, final = 0.786904 2.25249e-12 Final line search alpha, max atom move = 1 2.25249e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25721 | 0.25721 | 0.25721 | 0.0 | 82.23 Neigh | 0.0089328 | 0.0089328 | 0.0089328 | 0.0 | 2.86 Comm | 0.011167 | 0.011167 | 0.011167 | 0.0 | 3.57 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.04 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.16 Other | | 0.03486 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354802 -516.54174 -516.54174 -225.04118 -683.23587 -426.72255 434.83488 -516.54174 0 354900 -516.54277 -516.54277 -5.0058832 19.861304 -0.82708307 -34.05187 -516.54277 0 355000 -516.54277 -516.54277 0.53158396 -0.032277343 0.57756409 1.0494651 -516.54277 0 355100 -516.54277 -516.54277 -0.19318821 -0.34994205 0.039331694 -0.26895427 -516.54277 0 355200 -516.54277 -516.54277 -0.0037540137 0.01790589 -0.0028493172 -0.026318614 -516.54277 0 355300 -516.54277 -516.54277 -0.00044856225 -0.00044499043 -0.00024771061 -0.0006529857 -516.54277 0 355367 -516.54277 -516.54277 1.0982419e-05 1.1074988e-05 1.0154075e-05 1.1718192e-05 -516.54277 0 Loop time of 0.336983 on 1 procs for 565 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 = -516.541744281 -516.542771451 -516.542771451 Force two-norm initial, final = 0.736416 1.93754e-08 Force max component initial, final = 0.542875 9.30833e-09 Final line search alpha, max atom move = 1 9.30833e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27058 | 0.27058 | 0.27058 | 0.0 | 80.30 Neigh | 0.015301 | 0.015301 | 0.015301 | 0.0 | 4.54 Comm | 0.012299 | 0.012299 | 0.012299 | 0.0 | 3.65 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.16 Other | | 0.03815 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 355367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355367 -516.50129 -516.50129 -108.95465 -508.53412 -441.32043 622.9906 -516.50129 0 355400 -516.50314 -516.50314 -56.354887 -34.875299 -18.113103 -116.07626 -516.50314 0 355500 -516.50343 -516.50343 -2.4853139 -5.2218341 -0.2650449 -1.9690627 -516.50343 0 355600 -516.50344 -516.50344 -0.012742153 -1.4836836 2.2602096 -0.81475247 -516.50344 0 355700 -516.50344 -516.50344 0.0066169852 -0.048502843 0.04563496 0.022718839 -516.50344 0 355800 -516.50344 -516.50344 3.3850725e-06 -0.00010505109 0.00037368736 -0.00025848105 -516.50344 0 355900 -516.50344 -516.50344 -4.8758695e-06 1.2448511e-05 -3.8692851e-05 1.1616732e-05 -516.50344 0 355944 -516.50344 -516.50344 -3.6005232e-06 -5.0233525e-06 -3.5859671e-06 -2.1922499e-06 -516.50344 0 Loop time of 0.323619 on 1 procs for 577 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 = -516.501288818 -516.503440702 -516.503440702 Force two-norm initial, final = 0.746712 5.64706e-09 Force max component initial, final = 0.495004 3.99241e-09 Final line search alpha, max atom move = 1 3.99241e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25157 | 0.25157 | 0.25157 | 0.0 | 77.74 Neigh | 0.023558 | 0.023558 | 0.023558 | 0.0 | 7.28 Comm | 0.012604 | 0.012604 | 0.012604 | 0.0 | 3.89 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.14 Other | | 0.03531 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355944 -516.48223 -516.48223 -2.7722401 -300.002 -430.99172 722.67701 -516.48223 0 356000 -516.48484 -516.48484 -27.552112 27.947954 -48.608967 -61.995322 -516.48484 0 356100 -516.48499 -516.48499 8.7387086 9.3336971 7.1294326 9.7529962 -516.48499 0 356200 -516.485 -516.485 -0.047729613 -0.15427298 0.076192225 -0.06510808 -516.485 0 356300 -516.485 -516.485 0.034995397 -0.68583662 0.24748945 0.54333336 -516.485 0 356400 -516.485 -516.485 -0.00038803443 -0.0038878499 -0.00071668143 0.003440428 -516.485 0 356500 -516.485 -516.485 1.5519024e-05 -0.00029865743 0.00010524973 0.00023996478 -516.485 0 356600 -516.485 -516.485 -1.209582e-05 -1.1498957e-05 -1.4387533e-05 -1.0400971e-05 -516.485 0 356700 -516.485 -516.485 -1.3417532e-08 6.969981e-09 -2.6638143e-08 -2.0584433e-08 -516.485 0 356715 -516.485 -516.485 6.516786e-08 1.3943584e-07 1.1018447e-08 4.5049289e-08 -516.485 0 Loop time of 0.438522 on 1 procs for 771 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 = -516.482234855 -516.484995512 -516.484995512 Force two-norm initial, final = 0.733804 1.2652e-10 Force max component initial, final = 0.574295 1.10837e-10 Final line search alpha, max atom move = 1 1.10837e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3475 | 0.3475 | 0.3475 | 0.0 | 79.24 Neigh | 0.024391 | 0.024391 | 0.024391 | 0.0 | 5.56 Comm | 0.016609 | 0.016609 | 0.016609 | 0.0 | 3.79 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.16 Other | | 0.04921 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356715 -516.48479 -516.48479 -4.5587339 -210.26349 -311.61513 508.20242 -516.48479 0 356800 -516.48601 -516.48601 1.5481781 -1.6734022 2.0902456 4.2276909 -516.48601 0 356900 -516.48602 -516.48602 1.4388161 2.870344 -0.1084996 1.5546038 -516.48602 0 357000 -516.48602 -516.48602 -1.4774586 -0.36883707 -0.12901305 -3.9345257 -516.48602 0 357100 -516.48602 -516.48602 -0.20816853 -0.47007146 -0.07089196 -0.083542161 -516.48602 0 357200 -516.48602 -516.48602 -0.0067155919 -0.0033279697 -0.012601419 -0.0042173866 -516.48602 0 357300 -516.48602 -516.48602 -0.00051455916 0.00088184401 -0.0021762736 -0.00024924786 -516.48602 0 357400 -516.48602 -516.48602 -8.5069023e-05 -4.4358028e-05 -0.00012747052 -8.3378523e-05 -516.48602 0 357440 -516.48602 -516.48602 -8.1533457e-08 2.1805939e-07 2.921383e-07 -7.5479807e-07 -516.48602 0 Loop time of 0.409503 on 1 procs for 725 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.484786499 -516.486021517 -516.486021517 Force two-norm initial, final = 0.51909 2.99728e-09 Force max component initial, final = 0.40395 6.66876e-10 Final line search alpha, max atom move = 1 6.66876e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33379 | 0.33379 | 0.33379 | 0.0 | 81.51 Neigh | 0.01229 | 0.01229 | 0.01229 | 0.0 | 3.00 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 3.64 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.16 Other | | 0.04775 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357440 -516.49819 -516.49819 -22.489373 -150.38242 -217.4416 300.35591 -516.49819 0 357500 -516.49857 -516.49857 -2.5267587 -2.9700278 -2.1851661 -2.4250821 -516.49857 0 357600 -516.49858 -516.49858 -0.1594726 -0.24283533 -0.071322286 -0.16426018 -516.49858 0 357700 -516.49858 -516.49858 -0.016012988 -0.00093835239 0.009119952 -0.056220563 -516.49858 0 357800 -516.49858 -516.49858 -0.00011452331 -0.0024758507 0.00027087346 0.0018614073 -516.49858 0 357900 -516.49858 -516.49858 -0.0011602999 0.0033476146 7.1548714e-06 -0.006835669 -516.49858 0 358000 -516.49858 -516.49858 -0.00017631895 -0.00071064009 0.00027915666 -9.7473433e-05 -516.49858 0 358100 -516.49858 -516.49858 -2.3219397e-05 -2.1445931e-05 -4.1842138e-05 -6.3701215e-06 -516.49858 0 358200 -516.49858 -516.49858 -6.485909e-07 -1.0113715e-06 -3.293973e-07 -6.0500392e-07 -516.49858 0 358251 -516.49858 -516.49858 6.3760737e-09 1.8240157e-07 9.6631993e-09 -1.7293655e-07 -516.49858 0 Loop time of 0.608544 on 1 procs for 811 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.498188035 -516.498584835 -516.498584835 Force two-norm initial, final = 0.327426 2.01322e-10 Force max component initial, final = 0.238773 1.45016e-10 Final line search alpha, max atom move = 1 1.45016e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49371 | 0.49371 | 0.49371 | 0.0 | 81.13 Neigh | 0.01274 | 0.01274 | 0.01274 | 0.0 | 2.09 Comm | 0.036281 | 0.036281 | 0.036281 | 0.0 | 5.96 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.12 Other | | 0.06493 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 358251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358251 -516.51457 -516.51457 -70.533417 -144.27021 -158.21515 90.885107 -516.51457 0 358300 -516.51461 -516.51461 -1.4865964 -1.4817621 -2.1141478 -0.86387928 -516.51461 0 358400 -516.51461 -516.51461 -0.14870815 -0.88565395 0.071404417 0.36812507 -516.51461 0 358500 -516.51461 -516.51461 -0.12642585 0.5865441 -0.22701258 -0.73880908 -516.51461 0 358600 -516.51461 -516.51461 0.029712046 0.036400427 0.31464528 -0.26190957 -516.51461 0 358700 -516.51461 -516.51461 -0.050407875 -0.091922951 -0.048598176 -0.010702499 -516.51461 0 358800 -516.51461 -516.51461 -0.0087287894 -0.010797243 -0.0099508639 -0.0054382617 -516.51461 0 358900 -516.51461 -516.51461 0.0001445869 -0.00018492794 -0.00010698929 0.00072567791 -516.51461 0 359000 -516.51461 -516.51461 6.6157914e-05 0.00018456536 -5.6069962e-05 6.9978348e-05 -516.51461 0 359094 -516.51461 -516.51461 -5.7640035e-08 -2.1480558e-07 -8.6849001e-08 1.2873448e-07 -516.51461 0 Loop time of 0.461016 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.514574848 -516.514614619 -516.514614619 Force two-norm initial, final = 0.18659 2.19106e-10 Force max component initial, final = 0.125782 1.70775e-10 Final line search alpha, max atom move = 1 1.70775e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38294 | 0.38294 | 0.38294 | 0.0 | 83.06 Neigh | 0.0044286 | 0.0044286 | 0.0044286 | 0.0 | 0.96 Comm | 0.016706 | 0.016706 | 0.016706 | 0.0 | 3.62 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.18 Other | | 0.05598 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 359094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359094 -516.52625 -516.52625 -120.83806 -172.97635 -95.280497 -94.257328 -516.52625 0 359100 -516.52627 -516.52627 -17.750994 -43.446529 -0.10471054 -9.7017438 -516.52627 0 359200 -516.52628 -516.52628 -0.39411059 0.085684022 -1.5272453 0.25922954 -516.52628 0 359300 -516.52628 -516.52628 1.0753494 1.4081884 1.0244937 0.79336614 -516.52628 0 359400 -516.52628 -516.52628 -0.23653985 -0.24948111 -0.19864909 -0.26148935 -516.52628 0 359483 -516.52628 -516.52628 0.00101335 -0.044619907 -0.027350888 0.075010845 -516.52628 0 Loop time of 0.199303 on 1 procs for 389 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 = -516.526247624 -516.526279603 -516.526279603 Force two-norm initial, final = 0.175333 7.28339e-05 Force max component initial, final = 0.137515 5.96293e-05 Final line search alpha, max atom move = 1 5.96293e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16601 | 0.16601 | 0.16601 | 0.0 | 83.29 Neigh | 0.0024559 | 0.0024559 | 0.0024559 | 0.0 | 1.23 Comm | 0.007175 | 0.007175 | 0.007175 | 0.0 | 3.60 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.03 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.17 Other | | 0.02327 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359483 -516.52713 -516.52713 -13.246667 -18.120703 -7.1341235 -14.485175 -516.52713 0 359500 -516.52713 -516.52713 0.040558355 0.073144693 0.07645244 -0.027922067 -516.52713 0 359600 -516.52713 -516.52713 0.0011108382 0.10164737 0.25454827 -0.35286313 -516.52713 0 359700 -516.52713 -516.52713 0.083725405 -0.0053002639 0.19920428 0.057272196 -516.52713 0 359800 -516.52713 -516.52713 0.01125941 0.070829667 -0.0047580626 -0.032293374 -516.52713 0 359892 -516.52713 -516.52713 2.9672788e-05 2.4542717e-05 -8.5612597e-06 7.3036906e-05 -516.52713 0 Loop time of 0.206026 on 1 procs for 409 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 = -516.527130108 -516.527130849 -516.527130849 Force two-norm initial, final = 0.0196084 1.16462e-07 Force max component initial, final = 0.0144047 5.8059e-08 Final line search alpha, max atom move = 1 5.8059e-08 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17323 | 0.17323 | 0.17323 | 0.0 | 84.08 Neigh | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.37 Comm | 0.0072501 | 0.0072501 | 0.0072501 | 0.0 | 3.52 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.19 Other | | 0.02431 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 359892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359892 -516.51668 -516.51668 115.5477 163.21418 84.452193 98.97673 -516.51668 0 359900 -516.51671 -516.51671 -10.978334 -6.0769458 -4.3915039 -22.466552 -516.51671 0 360000 -516.51672 -516.51672 -1.6419038 -1.6853936 -3.0133179 -0.22699995 -516.51672 0 360100 -516.51672 -516.51672 -0.15184325 -0.032013376 -0.072213596 -0.35130277 -516.51672 0 360200 -516.51672 -516.51672 -0.07217729 -0.093030057 -0.1184847 -0.0050171129 -516.51672 0 360300 -516.51672 -516.51672 -0.0059832852 -0.023410117 -0.0148506 0.020310861 -516.51672 0 360400 -516.51672 -516.51672 -0.0013405836 -0.0021940646 -0.00075506216 -0.0010726242 -516.51672 0 360500 -516.51672 -516.51672 -6.8757109e-05 -3.4187986e-05 -5.3929869e-05 -0.00011815347 -516.51672 0 360532 -516.51672 -516.51672 -0.00014552079 -6.2599094e-05 -9.3346102e-05 -0.00028061719 -516.51672 0 Loop time of 0.300156 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.516683477 -516.516720452 -516.516720452 Force two-norm initial, final = 0.167542 2.41629e-07 Force max component initial, final = 0.129743 2.23082e-07 Final line search alpha, max atom move = 1 2.23082e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25042 | 0.25042 | 0.25042 | 0.0 | 83.43 Neigh | 0.0038133 | 0.0038133 | 0.0038133 | 0.0 | 1.27 Comm | 0.010847 | 0.010847 | 0.010847 | 0.0 | 3.61 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.03 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.17 Other | | 0.03446 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360532 -516.50082 -516.50082 81.349776 150.80117 149.80279 -56.554639 -516.50082 0 360600 -516.50084 -516.50084 1.7666473 -1.365076 -1.0792834 7.7443013 -516.50084 0 360700 -516.50084 -516.50084 0.07180274 0.10377492 0.054140997 0.057492297 -516.50084 0 360800 -516.50084 -516.50084 0.0048585626 0.019516127 -0.014982003 0.010041563 -516.50084 0 360900 -516.50084 -516.50084 -1.9797418e-06 6.1318626e-05 -6.7698903e-05 4.4105193e-07 -516.50084 0 360905 -516.50084 -516.50084 -0.00013183951 -0.00044091531 0.00017853677 -0.00013313999 -516.50084 0 Loop time of 0.194951 on 1 procs for 373 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 = -516.500815705 -516.500835873 -516.500835873 Force two-norm initial, final = 0.175616 3.93692e-07 Force max component initial, final = 0.119885 3.50519e-07 Final line search alpha, max atom move = 1 3.50519e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16348 | 0.16348 | 0.16348 | 0.0 | 83.86 Neigh | 0.0017333 | 0.0017333 | 0.0017333 | 0.0 | 0.89 Comm | 0.0069733 | 0.0069733 | 0.0069733 | 0.0 | 3.58 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.04 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.16 Other | | 0.02238 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 360905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360905 -516.48701 -516.48701 44.003562 163.60742 209.88579 -241.48252 -516.48701 0 361000 -516.48729 -516.48729 1.9064848 3.3466442 2.6412387 -0.26842839 -516.48729 0 361100 -516.48729 -516.48729 -0.87791032 -1.4682158 -0.92135752 -0.24415761 -516.48729 0 361200 -516.48729 -516.48729 -0.0777398 -0.10111755 -0.36338629 0.23128444 -516.48729 0 361300 -516.48729 -516.48729 -0.0393936 0.0039695367 -0.05060199 -0.071548346 -516.48729 0 361400 -516.48729 -516.48729 0.036429271 0.048295061 0.035387194 0.025605559 -516.48729 0 361500 -516.48729 -516.48729 0.0027795143 -0.0023398807 0.0057210347 0.004957389 -516.48729 0 361600 -516.48729 -516.48729 -0.00048983663 -0.0010192109 -0.00040157471 -4.8724291e-05 -516.48729 0 361700 -516.48729 -516.48729 -1.2161359e-06 -9.8584671e-07 -1.3428393e-06 -1.3197216e-06 -516.48729 0 361800 -516.48729 -516.48729 -1.2972103e-08 -6.5116806e-08 3.3136615e-08 -6.9361178e-09 -516.48729 0 361900 -516.48729 -516.48729 -8.952805e-09 -5.6188962e-09 -1.4640229e-08 -6.5992898e-09 -516.48729 0 361999 -516.48729 -516.48729 6.5674927e-09 1.463545e-08 -2.3357811e-09 7.4028088e-09 -516.48729 0 Loop time of 0.590812 on 1 procs for 1094 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.487005439 -516.487291923 -516.487291923 Force two-norm initial, final = 0.292497 1.33582e-11 Force max component initial, final = 0.191981 1.16344e-11 Final line search alpha, max atom move = 1 1.16344e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48681 | 0.48681 | 0.48681 | 0.0 | 82.40 Neigh | 0.012515 | 0.012515 | 0.012515 | 0.0 | 2.12 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 3.68 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.17 Other | | 0.06858 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 361999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361999 -516.48317 -516.48317 28.055431 225.49853 284.59589 -425.92813 -516.48317 0 362000 -516.48322 -516.48322 -38.68493 -46.6601 -31.408282 -37.986408 -516.48322 0 362100 -516.48413 -516.48413 8.7501636 3.1568939 53.649702 -30.556105 -516.48413 0 362200 -516.48414 -516.48414 0.039224723 0.26626729 -0.01815849 -0.13043463 -516.48414 0 362300 -516.48414 -516.48414 0.2541912 0.20064941 0.13071208 0.43121209 -516.48414 0 362363 -516.48414 -516.48414 0.11650727 0.12585212 0.11725793 0.10641176 -516.48414 0 Loop time of 0.189872 on 1 procs for 364 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 = -516.483169014 -516.48413833 -516.48413833 Force two-norm initial, final = 0.45814 0.000202821 Force max component initial, final = 0.338603 0.000100033 Final line search alpha, max atom move = 1 0.000100033 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14638 | 0.14638 | 0.14638 | 0.0 | 77.09 Neigh | 0.01579 | 0.01579 | 0.01579 | 0.0 | 8.32 Comm | 0.0075045 | 0.0075045 | 0.0075045 | 0.0 | 3.95 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.15 Other | | 0.01984 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 63 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 : 362363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362363 -516.49708 -516.49708 24.230585 305.97768 390.7408 -624.02672 -516.49708 0 362400 -516.49916 -516.49916 -64.438597 -199.07301 54.326144 -48.568929 -516.49916 0 362500 -516.49937 -516.49937 1.5056864 1.9131912 1.559077 1.0447912 -516.49937 0 362600 -516.49937 -516.49937 -0.21879776 -0.21476566 -0.51550152 0.073873892 -516.49937 0 362700 -516.49937 -516.49937 0.54716536 1.1359655 0.68519864 -0.17966806 -516.49937 0 362800 -516.49937 -516.49937 0.045163612 -0.07439957 0.18419839 0.025692012 -516.49937 0 362900 -516.49937 -516.49937 0.00045767808 0.00036136403 -0.0015568951 0.0025685653 -516.49937 0 363000 -516.49937 -516.49937 5.1855764e-06 -1.7650526e-05 2.2347885e-05 1.085937e-05 -516.49937 0 363100 -516.49937 -516.49937 5.7845575e-07 -1.0196001e-06 1.8603965e-06 8.945709e-07 -516.49937 0 363167 -516.49937 -516.49937 -1.6953085e-08 -1.6870223e-08 -2.0666248e-08 -1.3322784e-08 -516.49937 0 Loop time of 0.391872 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.497083117 -516.499372368 -516.499372368 Force two-norm initial, final = 0.653501 3.29085e-11 Force max component initial, final = 0.496026 1.64219e-11 Final line search alpha, max atom move = 1 1.64219e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31563 | 0.31563 | 0.31563 | 0.0 | 80.54 Neigh | 0.018789 | 0.018789 | 0.018789 | 0.0 | 4.79 Comm | 0.01459 | 0.01459 | 0.01459 | 0.0 | 3.72 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.04 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.15 Other | | 0.04213 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 363167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363167 -516.53378 -516.53378 57.79915 427.54066 429.77077 -683.91399 -516.53378 0 363200 -516.53604 -516.53604 20.619163 39.075515 11.165363 11.616611 -516.53604 0 363300 -516.53629 -516.53629 -3.5232812 -1.8345665 0.80648014 -9.5417572 -516.53629 0 363400 -516.53629 -516.53629 2.7145613 3.5063287 1.5895829 3.0477722 -516.53629 0 363500 -516.53629 -516.53629 -0.35785788 -1.0721817 0.22171654 -0.22310843 -516.53629 0 363600 -516.53629 -516.53629 0.29298291 0.50638107 0.49845566 -0.125888 -516.53629 0 363700 -516.53629 -516.53629 0.0064889939 0.0083425251 0.018201045 -0.0070765887 -516.53629 0 363701 -516.53629 -516.53629 -0.0019362998 -0.022800198 0.010550948 0.0064403512 -516.53629 0 Loop time of 0.260047 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.533783503 -516.536291885 -516.536291885 Force two-norm initial, final = 0.7473 2.22306e-05 Force max component initial, final = 0.54351 1.81145e-05 Final line search alpha, max atom move = 1 1.81145e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20704 | 0.20704 | 0.20704 | 0.0 | 79.61 Neigh | 0.015078 | 0.015078 | 0.015078 | 0.0 | 5.80 Comm | 0.0097959 | 0.0097959 | 0.0097959 | 0.0 | 3.77 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.15 Other | | 0.02766 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 363701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363701 -516.58401 -516.58401 183.02758 623.44998 414.13872 -488.50597 -516.58401 0 363800 -516.5852 -516.5852 0.78090701 4.3355789 -0.25381765 -1.7390402 -516.5852 0 363900 -516.58521 -516.58521 -0.06993394 -0.49704037 1.94601 -1.6587714 -516.58521 0 364000 -516.58522 -516.58522 -0.046121084 -0.072639172 0.29498922 -0.3607133 -516.58522 0 364100 -516.58522 -516.58522 0.00016042355 9.212418e-05 3.0699723e-05 0.00035844674 -516.58522 0 364200 -516.58522 -516.58522 1.5153748e-07 -3.3855664e-08 -2.5974432e-07 7.4821244e-07 -516.58522 0 364228 -516.58522 -516.58522 2.6820824e-06 6.7631614e-06 -2.0584033e-07 1.4889261e-06 -516.58522 0 Loop time of 0.256518 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.584012042 -516.585215094 -516.585215094 Force two-norm initial, final = 0.721688 5.52314e-09 Force max component initial, final = 0.495375 5.37276e-09 Final line search alpha, max atom move = 1 5.37276e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20487 | 0.20487 | 0.20487 | 0.0 | 79.86 Neigh | 0.014976 | 0.014976 | 0.014976 | 0.0 | 5.84 Comm | 0.0095487 | 0.0095487 | 0.0095487 | 0.0 | 3.72 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.14 Other | | 0.02667 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 364228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364228 -516.63394 -516.63394 369.12868 922.2334 406.5826 -221.42996 -516.63394 0 364300 -516.63428 -516.63428 2.4488816 -2.2910605 6.6133738 3.0243313 -516.63428 0 364400 -516.63428 -516.63428 0.1800919 0.24264728 0.11000572 0.18762271 -516.63428 0 364500 -516.63428 -516.63428 0.016292916 0.015532613 0.010468685 0.02287745 -516.63428 0 364600 -516.63428 -516.63428 2.3711297e-05 1.4810186e-05 2.8899035e-05 2.7424671e-05 -516.63428 0 364700 -516.63428 -516.63428 6.8564674e-08 -3.7659593e-08 4.3544795e-07 -1.9209433e-07 -516.63428 0 364800 -516.63428 -516.63428 6.5173108e-10 -1.2452564e-09 -1.3034091e-08 1.623454e-08 -516.63428 0 364815 -516.63428 -516.63428 1.6991565e-09 1.3389981e-09 6.2647037e-10 3.1320011e-09 -516.63428 0 Loop time of 0.295481 on 1 procs for 587 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.633936404 -516.634278398 -516.634278398 Force two-norm initial, final = 0.822172 3.3448e-12 Force max component initial, final = 0.732773 2.48941e-12 Final line search alpha, max atom move = 1 2.48941e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23922 | 0.23922 | 0.23922 | 0.0 | 80.96 Neigh | 0.011442 | 0.011442 | 0.011442 | 0.0 | 3.87 Comm | 0.010925 | 0.010925 | 0.010925 | 0.0 | 3.70 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.17 Other | | 0.0333 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 364815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364815 -516.67193 -516.67193 418.55223 965.84564 357.36444 -67.553395 -516.67193 0 364900 -516.67207 -516.67207 1.2822136 1.6467761 2.2753755 -0.075510674 -516.67207 0 365000 -516.67207 -516.67207 -0.072597104 -0.21286095 -0.31016164 0.30523128 -516.67207 0 365079 -516.67207 -516.67207 0.0028328274 0.0017985854 0.0031448541 0.0035550426 -516.67207 0 Loop time of 0.113923 on 1 procs for 264 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 = -516.671927242 -516.672073725 -516.672073725 Force two-norm initial, final = 0.820404 5.25609e-06 Force max component initial, final = 0.767551 2.8261e-06 Final line search alpha, max atom move = 1 2.8261e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093358 | 0.093358 | 0.093358 | 0.0 | 81.95 Neigh | 0.0027933 | 0.0027933 | 0.0027933 | 0.0 | 2.45 Comm | 0.0043612 | 0.0043612 | 0.0043612 | 0.0 | 3.83 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.03 Modify | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.17 Other | | 0.01319 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 365079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365079 -516.69789 -516.69789 251.00763 648.56222 231.00407 -126.54339 -516.69789 0 365100 -516.69801 -516.69801 -74.075207 -88.829267 -58.239243 -75.157112 -516.69801 0 365200 -516.69802 -516.69802 -0.36742619 -0.44107858 -0.28121869 -0.37998128 -516.69802 0 365300 -516.69802 -516.69802 0.031554233 -0.10770549 0.097857526 0.10451066 -516.69802 0 365332 -516.69802 -516.69802 -0.0024845322 0.004754207 -0.037284965 0.025077162 -516.69802 0 Loop time of 0.104431 on 1 procs for 253 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.697891401 -516.698019445 -516.698019445 Force two-norm initial, final = 0.557378 3.60456e-05 Force max component initial, final = 0.515519 2.96397e-05 Final line search alpha, max atom move = 1 2.96397e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082092 | 0.082092 | 0.082092 | 0.0 | 78.61 Neigh | 0.0047324 | 0.0047324 | 0.0047324 | 0.0 | 4.53 Comm | 0.0046065 | 0.0046065 | 0.0046065 | 0.0 | 4.41 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.04 Modify | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.17 Other | | 0.01278 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 365332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365332 -516.7147 -516.7147 65.937589 302.49428 99.366996 -204.04851 -516.7147 0 365400 -516.71489 -516.71489 0.48515796 0.28107946 -0.11185071 1.2862451 -516.71489 0 365500 -516.71489 -516.71489 0.12257347 -0.24098129 0.60526119 0.0034405097 -516.71489 0 365600 -516.71489 -516.71489 0.026465662 -0.0059254225 0.064507104 0.020815305 -516.71489 0 365700 -516.71489 -516.71489 0.00084957471 -0.0019420322 0.0038760453 0.00061471109 -516.71489 0 365800 -516.71489 -516.71489 -3.4618321e-07 1.85326e-05 -1.6897473e-05 -2.6736759e-06 -516.71489 0 365822 -516.71489 -516.71489 -3.1176617e-05 -1.3054744e-05 -5.6335342e-05 -2.4139766e-05 -516.71489 0 Loop time of 0.205928 on 1 procs for 490 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 = -516.714703163 -516.714892998 -516.714892998 Force two-norm initial, final = 0.304864 5.00211e-08 Force max component initial, final = 0.24047 4.47842e-08 Final line search alpha, max atom move = 1 4.47842e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16304 | 0.16304 | 0.16304 | 0.0 | 79.17 Neigh | 0.006974 | 0.006974 | 0.006974 | 0.0 | 3.39 Comm | 0.0087969 | 0.0087969 | 0.0087969 | 0.0 | 4.27 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.04 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.18 Other | | 0.02666 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365822 -516.72457 -516.72457 -102.16402 -40.378825 20.853455 -286.96668 -516.72457 0 365900 -516.72492 -516.72492 4.5036033 9.21248 -4.9767775 9.2751075 -516.72492 0 366000 -516.72492 -516.72492 -0.022264017 0.32476059 -1.3576803 0.96612767 -516.72492 0 366100 -516.72492 -516.72492 -0.41129298 -0.019173648 -0.34461408 -0.8700912 -516.72492 0 366200 -516.72492 -516.72492 -0.13974203 -0.22440153 0.0050434224 -0.19986798 -516.72492 0 366300 -516.72492 -516.72492 0.0014134932 0.0013392117 0.0015335033 0.0013677646 -516.72492 0 366400 -516.72492 -516.72492 -2.8070451e-06 -6.5130901e-05 -4.038952e-05 9.7099285e-05 -516.72492 0 366500 -516.72492 -516.72492 -6.976171e-08 -5.659593e-07 3.1993174e-07 3.6742432e-08 -516.72492 0 366600 -516.72492 -516.72492 -3.4817733e-09 3.3700445e-09 -6.0047819e-09 -7.8105825e-09 -516.72492 0 366642 -516.72492 -516.72492 -2.788811e-09 -8.6744986e-09 -2.0413141e-08 2.0721207e-08 -516.72492 0 Loop time of 0.340945 on 1 procs for 820 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.724573209 -516.724920393 -516.724920393 Force two-norm initial, final = 0.241332 2.48781e-11 Force max component initial, final = 0.228126 1.64725e-11 Final line search alpha, max atom move = 1 1.64725e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27245 | 0.27245 | 0.27245 | 0.0 | 79.91 Neigh | 0.0083444 | 0.0083444 | 0.0083444 | 0.0 | 2.45 Comm | 0.014633 | 0.014633 | 0.014633 | 0.0 | 4.29 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.04 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.19 Other | | 0.04474 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366642 -516.73052 -516.73052 -279.59769 -400.25708 -58.78556 -379.75043 -516.73052 0 366700 -516.73111 -516.73111 -7.9175841 -5.1796035 -10.554952 -8.0181965 -516.73111 0 366800 -516.73113 -516.73113 0.58039727 -1.6801413 1.84355 1.5777831 -516.73113 0 366900 -516.73113 -516.73113 0.32484988 0.87406673 -0.37538208 0.47586498 -516.73113 0 367000 -516.73113 -516.73113 0.85890578 0.80998427 0.70581348 1.0609196 -516.73113 0 367100 -516.73113 -516.73113 0.029496471 0.028392219 0.004550328 0.055546866 -516.73113 0 367134 -516.73113 -516.73113 -0.019425159 -0.02639005 -0.014912885 -0.016972542 -516.73113 0 Loop time of 0.210949 on 1 procs for 492 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 = -516.730519694 -516.731131259 -516.731131259 Force two-norm initial, final = 0.45054 3.92049e-05 Force max component initial, final = 0.318152 2.09746e-05 Final line search alpha, max atom move = 1 2.09746e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16231 | 0.16231 | 0.16231 | 0.0 | 76.94 Neigh | 0.012821 | 0.012821 | 0.012821 | 0.0 | 6.08 Comm | 0.0093062 | 0.0093062 | 0.0093062 | 0.0 | 4.41 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.03 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.20 Other | | 0.02602 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 367134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367134 -516.72911 -516.72911 -301.09254 -479.64924 -103.82744 -319.80094 -516.72911 0 367200 -516.72951 -516.72951 -16.340272 -19.498095 -34.173816 4.6510964 -516.72951 0 367300 -516.72952 -516.72952 1.0579475 1.0816508 1.0857916 1.0064002 -516.72952 0 367400 -516.72952 -516.72952 -0.1663872 0.21306171 -0.27789839 -0.43432491 -516.72952 0 367500 -516.72952 -516.72952 -9.6877176e-05 -0.0088288883 0.0076860452 0.00085221159 -516.72952 0 367600 -516.72952 -516.72952 -1.3714513e-05 6.5505656e-05 1.4374283e-05 -0.00012102348 -516.72952 0 367700 -516.72952 -516.72952 -6.5185553e-06 -1.2701351e-06 -9.4499845e-06 -8.8355463e-06 -516.72952 0 367800 -516.72952 -516.72952 1.5555396e-08 8.2960859e-08 8.6899006e-09 -4.4984571e-08 -516.72952 0 367815 -516.72952 -516.72952 -1.3942857e-08 -6.9792196e-09 -2.2460892e-08 -1.2388459e-08 -516.72952 0 Loop time of 0.288132 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.729107832 -516.729523132 -516.729523132 Force two-norm initial, final = 0.471518 2.55692e-11 Force max component initial, final = 0.381175 1.78456e-11 Final line search alpha, max atom move = 1 1.78456e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22851 | 0.22851 | 0.22851 | 0.0 | 79.31 Neigh | 0.012382 | 0.012382 | 0.012382 | 0.0 | 4.30 Comm | 0.011949 | 0.011949 | 0.011949 | 0.0 | 4.15 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.20 Other | | 0.03463 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 367815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367815 -516.71157 -516.71157 -381.03974 -703.57452 -188.07667 -251.46804 -516.71157 0 367900 -516.71186 -516.71186 1.9835655 0.49661832 6.3071118 -0.85303358 -516.71186 0 368000 -516.71187 -516.71187 0.13971999 0.0020062909 0.35677131 0.060382384 -516.71187 0 368100 -516.71187 -516.71187 0.053580896 0.051155607 0.033922177 0.075664903 -516.71187 0 368200 -516.71187 -516.71187 0.2310328 0.22099833 -0.20711407 0.67921412 -516.71187 0 368300 -516.71187 -516.71187 -0.0054588155 0.0022231676 0.0030766514 -0.021676265 -516.71187 0 368400 -516.71187 -516.71187 -0.019729682 -0.036432332 -0.006974678 -0.015782036 -516.71187 0 368497 -516.71187 -516.71187 0.0022979916 0.004114875 0.0045611837 -0.001782084 -516.71187 0 Loop time of 0.329384 on 1 procs for 682 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 = -516.711569146 -516.711866739 -516.711866739 Force two-norm initial, final = 0.614846 6.60311e-06 Force max component initial, final = 0.559009 3.62307e-06 Final line search alpha, max atom move = 1 3.62307e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2674 | 0.2674 | 0.2674 | 0.0 | 81.18 Neigh | 0.0095921 | 0.0095921 | 0.0095921 | 0.0 | 2.91 Comm | 0.012735 | 0.012735 | 0.012735 | 0.0 | 3.87 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.17 Other | | 0.03899 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 368497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368497 -516.67591 -516.67591 -451.28738 -948.65058 -257.68256 -147.52902 -516.67591 0 368500 -516.67602 -516.67602 1.5670603 2.1997994 14.906112 -12.404731 -516.67602 0 368600 -516.67611 -516.67611 -0.2977627 -1.9915965 1.7311809 -0.63287252 -516.67611 0 368700 -516.67611 -516.67611 -0.072916167 0.07316074 -0.16828163 -0.12362761 -516.67611 0 368800 -516.67611 -516.67611 -0.35080573 -0.47181961 -0.22282203 -0.35777555 -516.67611 0 368900 -516.67611 -516.67611 -0.019624404 -0.03492881 -0.025617589 0.0016731867 -516.67611 0 368938 -516.67611 -516.67611 -0.014205479 -0.014402527 -0.0031375599 -0.025076349 -516.67611 0 Loop time of 0.226252 on 1 procs for 441 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 = -516.675912531 -516.676105779 -516.676105779 Force two-norm initial, final = 0.790254 2.3505e-05 Force max component initial, final = 0.753541 1.99131e-05 Final line search alpha, max atom move = 1 1.99131e-05 Iterations, force evaluations = 441 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18512 | 0.18512 | 0.18512 | 0.0 | 81.82 Neigh | 0.0065331 | 0.0065331 | 0.0065331 | 0.0 | 2.89 Comm | 0.0083466 | 0.0083466 | 0.0083466 | 0.0 | 3.69 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.17 Other | | 0.0258 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 368938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368938 -516.64306 -516.64306 297.65214 129.86813 -33.137391 796.22568 -516.64306 0 369000 -516.64578 -516.64578 -29.60714 -49.745995 -52.84845 13.773025 -516.64578 0 369100 -516.64592 -516.64592 -11.033872 -16.046886 -7.423852 -9.6308785 -516.64592 0 369200 -516.64593 -516.64593 -1.5828367 0.47717318 -3.975749 -1.2499343 -516.64593 0 369300 -516.64593 -516.64593 -0.66712308 -0.63847225 -0.77052257 -0.59237441 -516.64593 0 369400 -516.64593 -516.64593 -0.24904377 0.12360049 0.94492595 -1.8156578 -516.64593 0 369500 -516.64593 -516.64593 0.009442929 0.0082636588 -0.0011546376 0.021219766 -516.64593 0 369600 -516.64593 -516.64593 0.0012208694 0.0034736256 -0.00347427 0.0036632526 -516.64593 0 369672 -516.64593 -516.64593 -0.00032784146 -0.00024505062 -0.00034705038 -0.00039142338 -516.64593 0 Loop time of 0.361315 on 1 procs for 734 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 = -516.643055388 -516.645926518 -516.645926518 Force two-norm initial, final = 0.673724 5.57829e-07 Force max component initial, final = 0.632294 3.10834e-07 Final line search alpha, max atom move = 1 3.10834e-07 Iterations, force evaluations = 734 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28936 | 0.28936 | 0.28936 | 0.0 | 80.09 Neigh | 0.016764 | 0.016764 | 0.016764 | 0.0 | 4.64 Comm | 0.013652 | 0.013652 | 0.013652 | 0.0 | 3.78 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.16 Other | | 0.04081 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 369672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369672 -516.59412 -516.59412 -311.30484 -769.12042 -364.5947 199.80061 -516.59412 0 369700 -516.5944 -516.5944 -0.85627624 -0.12872244 3.0774489 -5.5175552 -516.5944 0 369800 -516.59442 -516.59442 -1.3997618 -0.66358141 0.096414289 -3.6321184 -516.59442 0 369900 -516.59443 -516.59443 -0.15160811 -1.0228141 -0.16823559 0.73622531 -516.59443 0 369965 -516.59443 -516.59443 0.082374506 0.15103068 0.011644707 0.084448134 -516.59443 0 Loop time of 0.14772 on 1 procs for 293 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.59412348 -516.594425214 -516.594425214 Force two-norm initial, final = 0.6967 0.000141575 Force max component initial, final = 0.610966 0.00011999 Final line search alpha, max atom move = 1 0.00011999 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11488 | 0.11488 | 0.11488 | 0.0 | 77.77 Neigh | 0.011338 | 0.011338 | 0.011338 | 0.0 | 7.68 Comm | 0.0057464 | 0.0057464 | 0.0057464 | 0.0 | 3.89 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.16 Other | | 0.01548 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 369965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369965 -516.54233 -516.54233 -176.70338 -570.48485 -381.37956 421.75427 -516.54233 0 370000 -516.54323 -516.54323 -0.12462667 -76.525067 26.600954 49.550233 -516.54323 0 370100 -516.54338 -516.54338 -4.976474 -3.7855456 -6.5959843 -4.5478919 -516.54338 0 370200 -516.54338 -516.54338 -0.11067015 -2.0967824 0.56460648 1.2001655 -516.54338 0 370300 -516.54338 -516.54338 -0.39182652 -1.1454662 1.0861536 -1.116167 -516.54338 0 370400 -516.54338 -516.54338 0.006448828 -0.032816818 0.016572709 0.035590593 -516.54338 0 370500 -516.54338 -516.54338 -0.00056929504 0.00027026847 -0.0022664879 0.00028833436 -516.54338 0 370600 -516.54338 -516.54338 0.0003819699 -0.00087679192 0.0010903495 0.00093235213 -516.54338 0 370663 -516.54338 -516.54338 -0.0002437183 -0.0009646435 2.853539e-05 0.0002049532 -516.54338 0 Loop time of 0.359958 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.542328275 -516.543383679 -516.543383679 Force two-norm initial, final = 0.64953 8.01941e-07 Force max component initial, final = 0.453126 7.66366e-07 Final line search alpha, max atom move = 1 7.66366e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28648 | 0.28648 | 0.28648 | 0.0 | 79.59 Neigh | 0.019861 | 0.019861 | 0.019861 | 0.0 | 5.52 Comm | 0.01367 | 0.01367 | 0.01367 | 0.0 | 3.80 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.16 Other | | 0.03925 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 370663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370663 -516.5011 -516.5011 -64.485315 -387.8434 -407.74087 602.12833 -516.5011 0 370700 -516.50307 -516.50307 -125.26584 -170.33787 6.6860196 -212.14568 -516.50307 0 370800 -516.50337 -516.50337 -15.936825 -19.182649 -14.574628 -14.053198 -516.50337 0 370900 -516.50337 -516.50337 -0.24286906 8.9353032 -4.3385761 -5.3253343 -516.50337 0 371000 -516.50337 -516.50337 -0.19435453 -0.16634947 -0.26236172 -0.15435241 -516.50337 0 371100 -516.50337 -516.50337 0.075926724 0.086505578 0.067520571 0.073754024 -516.50337 0 371200 -516.50337 -516.50337 9.7002951e-05 -0.00021803499 0.00033287469 0.00017616915 -516.50337 0 371300 -516.50337 -516.50337 7.7535418e-08 7.0020949e-07 2.6658539e-06 -3.1334572e-06 -516.50337 0 371400 -516.50337 -516.50337 -3.869857e-08 -1.7282366e-08 -4.6123048e-08 -5.2690296e-08 -516.50337 0 371493 -516.50337 -516.50337 7.8228755e-09 9.1663972e-09 -1.3060846e-08 2.7363075e-08 -516.50337 0 Loop time of 0.417285 on 1 procs for 830 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 = -516.501104992 -516.503369796 -516.503369796 Force two-norm initial, final = 0.673339 2.53285e-11 Force max component initial, final = 0.478283 2.17317e-11 Final line search alpha, max atom move = 1 2.17317e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33217 | 0.33217 | 0.33217 | 0.0 | 79.60 Neigh | 0.024494 | 0.024494 | 0.024494 | 0.0 | 5.87 Comm | 0.015753 | 0.015753 | 0.015753 | 0.0 | 3.78 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.15 Other | | 0.04411 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371493 -516.48228 -516.48228 50.21463 -150.56437 -424.58209 725.79036 -516.48228 0 371500 -516.484 -516.484 12.052111 59.46266 -126.54019 103.23387 -516.484 0 371600 -516.48537 -516.48537 3.6125861 7.4658446 2.0343109 1.3376027 -516.48537 0 371700 -516.48541 -516.48541 1.6685817 2.2514001 2.0344009 0.71994401 -516.48541 0 371800 -516.48541 -516.48541 0.026263686 0.045662766 0.031969056 0.0011592363 -516.48541 0 371900 -516.48541 -516.48541 0.073751488 0.13363283 0.0051108917 0.08251074 -516.48541 0 372000 -516.48541 -516.48541 -0.14627358 -0.056786576 -0.058036763 -0.32399742 -516.48541 0 372100 -516.48541 -516.48541 0.0047842277 0.0082118907 0.0049955249 0.0011452676 -516.48541 0 372197 -516.48541 -516.48541 0.00015601238 -0.0094710844 0.0059459581 0.0039931635 -516.48541 0 Loop time of 0.36242 on 1 procs for 704 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 = -516.482275213 -516.485410344 -516.485410344 Force two-norm initial, final = 0.704021 9.67538e-06 Force max component initial, final = 0.576637 7.52706e-06 Final line search alpha, max atom move = 1 7.52706e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28202 | 0.28202 | 0.28202 | 0.0 | 77.82 Neigh | 0.027753 | 0.027753 | 0.027753 | 0.0 | 7.66 Comm | 0.014134 | 0.014134 | 0.014134 | 0.0 | 3.90 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.16 Other | | 0.03783 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 372197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372197 -516.48534 -516.48534 -9.2781725 -104.72268 -387.78111 464.66927 -516.48534 0 372200 -516.48555 -516.48555 89.214779 -469.56638 510.41786 226.79286 -516.48555 0 372300 -516.48648 -516.48648 -1.9818378 -1.8756084 -1.8915213 -2.1783837 -516.48648 0 372400 -516.48649 -516.48649 -2.3162554 0.74151841 -5.339626 -2.3506585 -516.48649 0 372500 -516.48649 -516.48649 -0.070511304 0.014461188 -0.18761871 -0.038376391 -516.48649 0 372600 -516.48649 -516.48649 0.48176527 1.2316664 0.62702212 -0.4133927 -516.48649 0 372700 -516.48649 -516.48649 0.0041925681 0.0065330744 -0.0037646679 0.0098092976 -516.48649 0 372800 -516.48649 -516.48649 -7.9818735e-05 0.00012170364 -0.00094200106 0.00058084121 -516.48649 0 372900 -516.48649 -516.48649 4.1183103e-06 -9.2431448e-06 9.8613697e-06 1.1736706e-05 -516.48649 0 373000 -516.48649 -516.48649 5.9742665e-07 3.4443607e-07 4.3957673e-07 1.0082672e-06 -516.48649 0 373084 -516.48649 -516.48649 2.4609186e-09 4.5182636e-09 3.609236e-09 -7.4474388e-10 -516.48649 0 Loop time of 0.422558 on 1 procs for 887 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.485339338 -516.486493216 -516.486493216 Force two-norm initial, final = 0.502556 7.49496e-12 Force max component initial, final = 0.369293 3.59139e-12 Final line search alpha, max atom move = 1 3.59139e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35057 | 0.35057 | 0.35057 | 0.0 | 82.96 Neigh | 0.0092983 | 0.0092983 | 0.0092983 | 0.0 | 2.20 Comm | 0.015188 | 0.015188 | 0.015188 | 0.0 | 3.59 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.16 Other | | 0.04668 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 373084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373084 -516.49735 -516.49735 -4.371226 -53.010717 -240.69463 280.59166 -516.49735 0 373100 -516.49765 -516.49765 -1.5970195 36.089897 -28.292662 -12.588294 -516.49765 0 373200 -516.49774 -516.49774 -11.98233 -5.8881948 -18.135762 -11.923034 -516.49774 0 373300 -516.49774 -516.49774 0.070114669 0.65515924 -0.18536328 -0.25945195 -516.49774 0 373400 -516.49774 -516.49774 -0.45563129 -0.44974729 -0.34254964 -0.57459696 -516.49774 0 373500 -516.49774 -516.49774 0.025114785 0.019597898 0.01805422 0.037692237 -516.49774 0 373600 -516.49774 -516.49774 -2.0060306e-06 -0.00019816437 0.00040458396 -0.00021243768 -516.49774 0 373700 -516.49774 -516.49774 -2.4133458e-06 -3.0800764e-06 -3.9865753e-06 -1.7338555e-07 -516.49774 0 373780 -516.49774 -516.49774 -5.5742697e-08 -3.1255796e-07 -3.8513395e-07 5.3046381e-07 -516.49774 0 Loop time of 0.354414 on 1 procs for 696 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 = -516.497352865 -516.497738315 -516.497738315 Force two-norm initial, final = 0.30554 5.78619e-10 Force max component initial, final = 0.223031 4.21616e-10 Final line search alpha, max atom move = 1 4.21616e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28967 | 0.28967 | 0.28967 | 0.0 | 81.73 Neigh | 0.011731 | 0.011731 | 0.011731 | 0.0 | 3.31 Comm | 0.013037 | 0.013037 | 0.013037 | 0.0 | 3.68 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.16 Other | | 0.03931 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 373780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373780 -516.51135 -516.51135 -27.189932 -50.17694 -131.57997 100.18712 -516.51135 0 373800 -516.5114 -516.5114 -7.1129673 2.0964357 0.015586673 -23.450924 -516.5114 0 373900 -516.5114 -516.5114 -1.6708242 -0.46506667 -3.4416517 -1.1057544 -516.5114 0 374000 -516.5114 -516.5114 -0.31140957 0.37995438 -0.46496309 -0.84922 -516.5114 0 374081 -516.5114 -516.5114 0.050253139 0.079748326 0.10916405 -0.038152956 -516.5114 0 Loop time of 0.158891 on 1 procs for 301 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 = -516.511354705 -516.511401901 -516.511401901 Force two-norm initial, final = 0.139912 0.000155532 Force max component initial, final = 0.104595 8.678e-05 Final line search alpha, max atom move = 1 8.678e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12847 | 0.12847 | 0.12847 | 0.0 | 80.85 Neigh | 0.0067489 | 0.0067489 | 0.0067489 | 0.0 | 4.25 Comm | 0.0058885 | 0.0058885 | 0.0058885 | 0.0 | 3.71 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.03 Modify | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.16 Other | | 0.01748 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 374081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374081 -516.51861 -516.51861 -46.33697 -58.508653 -52.069996 -28.43226 -516.51861 0 374100 -516.51861 -516.51861 -7.8523009 -11.590971 -7.212349 -4.7535823 -516.51861 0 374200 -516.51861 -516.51861 0.0054456024 -0.025013122 0.02704561 0.014304319 -516.51861 0 374282 -516.51861 -516.51861 -0.00079500719 0.00030898642 -0.00029299443 -0.0024010136 -516.51861 0 Loop time of 0.094316 on 1 procs for 201 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 = -516.51860757 -516.518610845 -516.518610845 Force two-norm initial, final = 0.0665478 3.29888e-06 Force max component initial, final = 0.0465099 1.90857e-06 Final line search alpha, max atom move = 1 1.90857e-06 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08008 | 0.08008 | 0.08008 | 0.0 | 84.91 Neigh | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.55 Comm | 0.003264 | 0.003264 | 0.003264 | 0.0 | 3.46 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.04 Modify | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.17 Other | | 0.01026 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 374282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374282 -516.51288 -516.51288 39.741435 49.9554 40.896124 28.372782 -516.51288 0 374300 -516.51288 -516.51288 -0.0042988477 0.44877854 -0.92968595 0.46801086 -516.51288 0 374400 -516.51288 -516.51288 0.016650587 0.046028481 0.01177857 -0.0078552912 -516.51288 0 374500 -516.51288 -516.51288 -7.7146459e-05 0.00074919173 -0.0015378738 0.00055724266 -516.51288 0 374600 -516.51288 -516.51288 1.9155186e-05 -2.4724507e-05 5.802231e-05 2.4167755e-05 -516.51288 0 374700 -516.51288 -516.51288 1.635e-07 1.6377921e-07 1.0503388e-07 2.2168692e-07 -516.51288 0 374717 -516.51288 -516.51288 1.6831322e-08 1.7181152e-08 1.6454921e-08 1.6857894e-08 -516.51288 0 Loop time of 0.199733 on 1 procs for 435 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.512878049 -516.512881458 -516.512881458 Force two-norm initial, final = 0.0564395 2.78078e-11 Force max component initial, final = 0.0397095 1.36575e-11 Final line search alpha, max atom move = 1 1.36575e-11 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16898 | 0.16898 | 0.16898 | 0.0 | 84.60 Neigh | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 0.79 Comm | 0.0069056 | 0.0069056 | 0.0069056 | 0.0 | 3.46 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.15 Other | | 0.0219 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 374717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374717 -516.49948 -516.49948 36.639623 58.356985 122.22812 -70.666235 -516.49948 0 374800 -516.49951 -516.49951 -0.0044373123 1.1780315 -0.52720727 -0.66413622 -516.49951 0 374900 -516.49951 -516.49951 -0.0028232236 -0.10175944 0.047477414 0.045812355 -516.49951 0 375000 -516.49951 -516.49951 0.0044879115 0.015065889 -0.0067678447 0.0051656904 -516.49951 0 375100 -516.49951 -516.49951 2.6264263e-06 2.8044305e-06 9.477144e-06 -4.4022956e-06 -516.49951 0 375200 -516.49951 -516.49951 1.3137233e-06 1.9492931e-06 7.965279e-07 1.1953489e-06 -516.49951 0 375258 -516.49951 -516.49951 -1.8002454e-08 -1.3229405e-08 -1.1867403e-08 -2.8910554e-08 -516.49951 0 Loop time of 0.256998 on 1 procs for 541 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.499482008 -516.499509078 -516.499509078 Force two-norm initial, final = 0.122922 2.99098e-11 Force max component initial, final = 0.0971617 2.29826e-11 Final line search alpha, max atom move = 1 2.29826e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21634 | 0.21634 | 0.21634 | 0.0 | 84.18 Neigh | 0.0024669 | 0.0024669 | 0.0024669 | 0.0 | 0.96 Comm | 0.0091369 | 0.0091369 | 0.0091369 | 0.0 | 3.56 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.15 Other | | 0.02857 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375258 -516.48723 -516.48723 17.345153 66.249718 217.99537 -232.20963 -516.48723 0 375300 -516.48749 -516.48749 -1.9499012 1.3893519 6.3167507 -13.555806 -516.48749 0 375400 -516.48752 -516.48752 -6.7206755 -14.513851 0.33168297 -5.9798584 -516.48752 0 375500 -516.48752 -516.48752 -0.69629271 0.60922512 -1.0121454 -1.6859579 -516.48752 0 375600 -516.48752 -516.48752 -0.39683884 0.19174577 -0.25441533 -1.127847 -516.48752 0 375700 -516.48752 -516.48752 0.12512091 -0.19571834 0.020976067 0.550105 -516.48752 0 375800 -516.48752 -516.48752 0.020807166 0.020285027 0.024667922 0.017468549 -516.48752 0 375900 -516.48752 -516.48752 0.0013154582 0.0057602298 -0.00022694277 -0.0015869124 -516.48752 0 376000 -516.48752 -516.48752 0.0012339543 -0.00013035571 -0.0005611403 0.0043933589 -516.48752 0 376100 -516.48752 -516.48752 -2.9291431e-07 -2.9435873e-07 -7.4904512e-08 -5.0947968e-07 -516.48752 0 376178 -516.48752 -516.48752 2.7648764e-08 4.1512472e-08 3.8984177e-08 2.4496449e-09 -516.48752 0 Loop time of 0.444769 on 1 procs for 920 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 = -516.48722896 -516.487521108 -516.487521108 Force two-norm initial, final = 0.265477 4.60174e-11 Force max component initial, final = 0.184588 3.29969e-11 Final line search alpha, max atom move = 1 3.29969e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36661 | 0.36661 | 0.36661 | 0.0 | 82.43 Neigh | 0.012309 | 0.012309 | 0.012309 | 0.0 | 2.77 Comm | 0.016683 | 0.016683 | 0.016683 | 0.0 | 3.75 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.04 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.16 Other | | 0.04828 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 376178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376178 -516.4838 -516.4838 32.587271 126.16111 358.96061 -387.35991 -516.4838 0 376200 -516.48448 -516.48448 43.130089 64.64489 12.24025 52.505127 -516.48448 0 376300 -516.4847 -516.4847 0.17922251 1.2685734 1.1145228 -1.8454287 -516.4847 0 376400 -516.48471 -516.48471 -1.0153809 -0.17668206 -2.6830379 -0.18642261 -516.48471 0 376500 -516.48471 -516.48471 0.12578796 0.6588192 -0.70663456 0.42517924 -516.48471 0 376600 -516.48471 -516.48471 0.015015913 0.054512624 -0.0040255582 -0.0054393284 -516.48471 0 376700 -516.48471 -516.48471 0.013616175 -0.020977419 0.032206147 0.029619797 -516.48471 0 376800 -516.48471 -516.48471 0.0012442863 0.0012593455 0.0018881648 0.00058534847 -516.48471 0 376860 -516.48471 -516.48471 5.7113264e-05 0.00016307466 7.6236801e-05 -6.7971666e-05 -516.48471 0 Loop time of 0.337342 on 1 procs for 682 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 = -516.483802903 -516.48470698 -516.48470698 Force two-norm initial, final = 0.442906 3.55049e-07 Force max component initial, final = 0.3079 1.29606e-07 Final line search alpha, max atom move = 1 1.29606e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26976 | 0.26976 | 0.26976 | 0.0 | 79.97 Neigh | 0.018646 | 0.018646 | 0.018646 | 0.0 | 5.53 Comm | 0.012725 | 0.012725 | 0.012725 | 0.0 | 3.77 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.15 Other | | 0.03559 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 73 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376860 -516.49716 -516.49716 -0.44835227 175.56373 431.19264 -608.10142 -516.49716 0 376900 -516.49936 -516.49936 11.290633 -18.113521 16.166359 35.819061 -516.49936 0 377000 -516.49967 -516.49967 5.7629937 8.4136305 0.51552138 8.3598292 -516.49967 0 377100 -516.49969 -516.49969 1.6082153 1.5846132 3.6593929 -0.41936005 -516.49969 0 377200 -516.49969 -516.49969 0.11273159 0.4443202 -0.26670569 0.16058028 -516.49969 0 377300 -516.49969 -516.49969 -0.0025319457 -0.0071932011 -0.0047771533 0.0043745173 -516.49969 0 377369 -516.49969 -516.49969 4.5954434e-05 0.00068745911 -4.2127282e-06 -0.00054538308 -516.49969 0 Loop time of 0.282112 on 1 procs for 509 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 = -516.497163333 -516.499686969 -516.499686969 Force two-norm initial, final = 0.628266 9.08189e-07 Force max component initial, final = 0.483296 5.46211e-07 Final line search alpha, max atom move = 1 5.46211e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21833 | 0.21833 | 0.21833 | 0.0 | 77.39 Neigh | 0.021493 | 0.021493 | 0.021493 | 0.0 | 7.62 Comm | 0.011087 | 0.011087 | 0.011087 | 0.0 | 3.93 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.16 Other | | 0.03067 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 377369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377369 -516.53472 -516.53472 11.015206 300.74955 396.15772 -663.86165 -516.53472 0 377400 -516.53695 -516.53695 -210.66746 -322.37579 -30.058736 -279.56786 -516.53695 0 377500 -516.53728 -516.53728 19.802928 20.202018 6.6374004 32.569365 -516.53728 0 377600 -516.53728 -516.53728 1.0444026 2.6206033 -1.6738297 2.1864342 -516.53728 0 377700 -516.53728 -516.53728 -0.16719728 -0.34411497 0.20491956 -0.36239645 -516.53728 0 377773 -516.53728 -516.53728 -0.005220665 -0.12131417 0.11118397 -0.0055317977 -516.53728 0 Loop time of 0.206539 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 = -516.534724504 -516.537282613 -516.537282613 Force two-norm initial, final = 0.681371 0.000133107 Force max component initial, final = 0.527459 9.63605e-05 Final line search alpha, max atom move = 1 9.63605e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15999 | 0.15999 | 0.15999 | 0.0 | 77.46 Neigh | 0.016608 | 0.016608 | 0.016608 | 0.0 | 8.04 Comm | 0.0080912 | 0.0080912 | 0.0080912 | 0.0 | 3.92 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.16 Other | | 0.02145 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 377773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377773 -516.58602 -516.58602 145.22872 515.9626 374.50462 -454.78106 -516.58602 0 377800 -516.58702 -516.58702 14.43556 15.703357 27.142462 0.46085988 -516.58702 0 377900 -516.58714 -516.58714 -0.8061533 1.5414787 -1.1844886 -2.7754501 -516.58714 0 378000 -516.58714 -516.58714 -1.5321509 -1.2946433 -1.354141 -1.9476683 -516.58714 0 378100 -516.58714 -516.58714 -0.0073474342 -0.0023828494 -0.030546615 0.010887162 -516.58714 0 378200 -516.58714 -516.58714 0.00085277827 -0.00051599219 0.002765615 0.00030871204 -516.58714 0 378300 -516.58714 -516.58714 0.000139162 0.00024975248 2.5394463e-05 0.00014233904 -516.58714 0 378400 -516.58714 -516.58714 4.4125892e-08 -6.0791124e-09 9.9187012e-08 3.9269775e-08 -516.58714 0 378423 -516.58714 -516.58714 -1.9847305e-06 -1.1098715e-06 -2.4419745e-06 -2.4023456e-06 -516.58714 0 Loop time of 0.328731 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 = -516.586021883 -516.587143908 -516.587143908 Force two-norm initial, final = 0.634127 2.86925e-09 Force max component initial, final = 0.409859 1.93962e-09 Final line search alpha, max atom move = 1 1.93962e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26349 | 0.26349 | 0.26349 | 0.0 | 80.15 Neigh | 0.016874 | 0.016874 | 0.016874 | 0.0 | 5.13 Comm | 0.012195 | 0.012195 | 0.012195 | 0.0 | 3.71 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.04 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.16 Other | | 0.0355 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 378423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378423 -516.63855 -516.63855 269.03183 699.47987 354.77139 -247.15577 -516.63855 0 378500 -516.63891 -516.63891 35.11084 21.461106 7.4503559 76.421058 -516.63891 0 378600 -516.63891 -516.63891 0.18126425 0.21807472 -0.33888641 0.66460445 -516.63891 0 378700 -516.63891 -516.63891 -0.16221176 -0.42983761 -0.032410638 -0.024387042 -516.63891 0 378800 -516.63891 -516.63891 -0.078928804 -0.06776636 -0.24494232 0.075922272 -516.63891 0 378900 -516.63891 -516.63891 0.02077035 0.033700733 0.016747977 0.011862339 -516.63891 0 379000 -516.63891 -516.63891 -0.0004618487 -0.0040608911 0.0046710698 -0.0019957248 -516.63891 0 379100 -516.63891 -516.63891 0.00064058603 -0.0027217825 0.0031696994 0.0014738412 -516.63891 0 379200 -516.63891 -516.63891 2.2624915e-06 2.1280925e-06 2.3292441e-06 2.3301379e-06 -516.63891 0 379300 -516.63891 -516.63891 -2.8796022e-08 -4.2713363e-08 -8.118197e-08 3.7507266e-08 -516.63891 0 379319 -516.63891 -516.63891 -1.6513024e-09 -6.3988393e-09 2.6715998e-09 -1.2266678e-09 -516.63891 0 Loop time of 0.407187 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 = -516.638545307 -516.638913209 -516.638913209 Force two-norm initial, final = 0.656831 2.90197e-11 Force max component initial, final = 0.555616 6.16057e-12 Final line search alpha, max atom move = 1 6.16057e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33802 | 0.33802 | 0.33802 | 0.0 | 83.01 Neigh | 0.0077519 | 0.0077519 | 0.0077519 | 0.0 | 1.90 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 3.66 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.17 Other | | 0.04572 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 379319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379319 -516.68094 -516.68094 445.47266 982.71559 333.78079 19.921603 -516.68094 0 379328 -516.68107 -516.68107 -6.4185983 -11.283278 1.7179226 -9.6904394 -516.68107 0 Loop time of 0.0102491 on 1 procs for 9 steps with 116 atoms 117.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.680943943 -516.681067074 -516.681067074 Force two-norm initial, final = 0.824632 0.0120294 Force max component initial, final = 0.780674 0.00896283 Final line search alpha, max atom move = 6.10352e-05 5.47048e-07 Iterations, force evaluations = 9 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0081789 | 0.0081789 | 0.0081789 | 0.0 | 79.80 Neigh | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 5.21 Comm | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.11 Other | | 0.001119 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 379328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379328 -516.70718 -516.70718 375.69054 766.06882 270.37004 90.632759 -516.70718 0 379400 -516.7073 -516.7073 10.69476 1.1539546 26.345949 4.5843766 -516.7073 0 379500 -516.7073 -516.7073 0.081481334 0.11260651 0.018895384 0.11294211 -516.7073 0 379600 -516.7073 -516.7073 0.011108006 -0.0025530549 0.01169437 0.024182704 -516.7073 0 379643 -516.7073 -516.7073 0.019957408 0.0057180758 0.033807137 0.020347011 -516.7073 0 Loop time of 0.148026 on 1 procs for 315 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.707181037 -516.707302769 -516.707302769 Force two-norm initial, final = 0.650061 3.21399e-05 Force max component initial, final = 0.608717 2.68686e-05 Final line search alpha, max atom move = 1 2.68686e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11991 | 0.11991 | 0.11991 | 0.0 | 81.01 Neigh | 0.0036922 | 0.0036922 | 0.0036922 | 0.0 | 2.49 Comm | 0.0058422 | 0.0058422 | 0.0058422 | 0.0 | 3.95 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.17 Other | | 0.01828 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 379643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379643 -516.71888 -516.71888 225.66558 474.91529 131.42668 70.654769 -516.71888 0 379700 -516.71893 -516.71893 -1.7533868 1.8119506 -2.3578443 -4.7142666 -516.71893 0 379800 -516.71893 -516.71893 -0.64972489 -1.3191009 -0.36941384 -0.26065994 -516.71893 0 379900 -516.71893 -516.71893 -0.32755996 0.46368221 -0.90716375 -0.53919832 -516.71893 0 380000 -516.71893 -516.71893 -0.13177271 -0.098144999 -0.14028788 -0.15688525 -516.71893 0 380039 -516.71893 -516.71893 -0.16049132 -0.178824 -0.25620535 -0.046444603 -516.71893 0 Loop time of 0.167428 on 1 procs for 396 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 = -516.718877049 -516.718933763 -516.718933763 Force two-norm initial, final = 0.396276 0.000257561 Force max component initial, final = 0.377449 0.000203654 Final line search alpha, max atom move = 1 0.000203654 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13584 | 0.13584 | 0.13584 | 0.0 | 81.14 Neigh | 0.0028985 | 0.0028985 | 0.0028985 | 0.0 | 1.73 Comm | 0.0069082 | 0.0069082 | 0.0069082 | 0.0 | 4.13 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.04 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.18 Other | | 0.02141 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 380039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380039 -516.72121 -516.72121 152.41803 312.72555 59.425664 85.10287 -516.72121 0 380100 -516.72126 -516.72126 -0.46226745 -0.50594619 -0.15708407 -0.72377208 -516.72126 0 380200 -516.72126 -516.72126 0.039543588 0.0087514623 0.007293842 0.10258546 -516.72126 0 380300 -516.72126 -516.72126 0.070157778 -0.0092643338 -0.039993343 0.25973101 -516.72126 0 380312 -516.72126 -516.72126 0.031680466 0.073390376 0.048474355 -0.026823334 -516.72126 0 Loop time of 0.124483 on 1 procs for 273 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.721206008 -516.721264805 -516.721264805 Force two-norm initial, final = 0.263465 8.47996e-05 Force max component initial, final = 0.248579 5.83364e-05 Final line search alpha, max atom move = 1 5.83364e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096872 | 0.096872 | 0.096872 | 0.0 | 77.82 Neigh | 0.0058634 | 0.0058634 | 0.0058634 | 0.0 | 4.71 Comm | 0.0052893 | 0.0052893 | 0.0052893 | 0.0 | 4.25 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.06 Modify | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.22 Other | | 0.01611 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 380312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380312 -516.71893 -516.71893 -21.597566 -45.948191 -17.645865 -1.1986425 -516.71893 0 380400 -516.71893 -516.71893 -0.039226372 -0.046413881 -0.038945153 -0.032320081 -516.71893 0 380500 -516.71893 -516.71893 -0.0019614056 -0.00085122146 -0.0024951747 -0.0025378207 -516.71893 0 Loop time of 0.087013 on 1 procs for 188 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 = -516.71892778 -516.718930244 -516.718930244 Force two-norm initial, final = 0.0399335 2.93213e-06 Force max component initial, final = 0.0365271 2.01744e-06 Final line search alpha, max atom move = 1 2.01744e-06 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070029 | 0.070029 | 0.070029 | 0.0 | 80.48 Neigh | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 1.12 Comm | 0.0037339 | 0.0037339 | 0.0037339 | 0.0 | 4.29 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.02 Modify | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.18 Other | | 0.01211 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 380500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380500 -516.71037 -516.71037 -152.44463 -333.41029 -78.902018 -45.021578 -516.71037 0 380600 -516.71038 -516.71038 -0.05571007 -0.021103766 -0.08030613 -0.065720315 -516.71038 0 380700 -516.71038 -516.71038 0.0032916823 -0.038172673 -0.0079674133 0.056015133 -516.71038 0 380800 -516.71038 -516.71038 2.8638104e-05 3.0420658e-06 -2.7048493e-05 0.00010992074 -516.71038 0 380870 -516.71038 -516.71038 5.7664425e-07 -1.2672925e-06 -9.4847213e-07 3.9456974e-06 -516.71038 0 Loop time of 0.153087 on 1 procs for 370 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.710367593 -516.710384702 -516.710384702 Force two-norm initial, final = 0.274747 2.20374e-08 Force max component initial, final = 0.265046 4.89155e-09 Final line search alpha, max atom move = 1 4.89155e-09 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12464 | 0.12464 | 0.12464 | 0.0 | 81.42 Neigh | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.78 Comm | 0.0063033 | 0.0063033 | 0.0063033 | 0.0 | 4.12 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.20 Other | | 0.0206 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 380870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380870 -516.69075 -516.69075 -285.90171 -595.75074 -202.53609 -59.418311 -516.69075 0 380900 -516.6908 -516.6908 -1.7940612 -4.3902758 -2.0275864 1.0356785 -516.6908 0 381000 -516.6908 -516.6908 -0.52175411 -0.6296723 -0.17568388 -0.75990614 -516.6908 0 381100 -516.6908 -516.6908 -0.51239905 -0.48083908 -0.25112529 -0.80523279 -516.6908 0 381200 -516.6908 -516.6908 -0.10074781 -0.10664806 0.14899599 -0.34459136 -516.6908 0 381300 -516.6908 -516.6908 -0.0064997693 -0.0096998262 -0.0084210643 -0.0013784175 -516.6908 0 381400 -516.6908 -516.6908 -0.0088595718 -0.0060979993 -0.0051197113 -0.015361005 -516.6908 0 381500 -516.6908 -516.6908 -0.0075844884 -0.010105057 -0.010469814 -0.0021785935 -516.6908 0 381600 -516.6908 -516.6908 -0.00068801027 -0.0026072791 -0.00052378083 0.0010670291 -516.6908 0 381623 -516.6908 -516.6908 0.00051310569 0.00030497605 0.00089692156 0.00033741946 -516.6908 0 Loop time of 0.328038 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.690745523 -516.690798078 -516.690798078 Force two-norm initial, final = 0.502477 8.09526e-07 Force max component initial, final = 0.473554 7.12838e-07 Final line search alpha, max atom move = 1 7.12838e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27362 | 0.27362 | 0.27362 | 0.0 | 83.41 Neigh | 0.0028896 | 0.0028896 | 0.0028896 | 0.0 | 0.88 Comm | 0.012211 | 0.012211 | 0.012211 | 0.0 | 3.72 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.18 Other | | 0.03861 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 381623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381623 -516.65673 -516.65673 -436.14686 -909.08278 -334.82544 -64.532353 -516.65673 0 381662 -516.65685 -516.65685 7.7548061 2.4136232 12.014738 8.836057 -516.65685 0 Loop time of 0.0257721 on 1 procs for 39 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.656734091 -516.656849737 -516.656849737 Force two-norm initial, final = 0.771757 0.0122303 Force max component initial, final = 0.7225 0.00954663 Final line search alpha, max atom move = 6.10352e-05 5.8268e-07 Iterations, force evaluations = 39 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018775 | 0.018775 | 0.018775 | 0.0 | 72.85 Neigh | 0.0033855 | 0.0033855 | 0.0033855 | 0.0 | 13.14 Comm | 0.001075 | 0.001075 | 0.001075 | 0.0 | 4.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.14 Other | | 0.0025 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 381662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381662 -516.60869 -516.60869 -401.48799 -946.85293 -364.75241 107.14137 -516.60869 0 381700 -516.60886 -516.60886 3.8583677 4.5816006 9.1623212 -2.1688188 -516.60886 0 381800 -516.60886 -516.60886 0.35301639 0.13011401 0.31556251 0.61337264 -516.60886 0 381900 -516.60886 -516.60886 -0.17331957 -0.1053349 -0.45326449 0.03864067 -516.60886 0 382000 -516.60886 -516.60886 -0.0045542855 0.00062207891 -0.01046032 -0.0038246153 -516.60886 0 382100 -516.60886 -516.60886 -0.00011081567 -0.00014086794 -7.2351753e-05 -0.00011922733 -516.60886 0 382200 -516.60886 -516.60886 -5.7725795e-08 -7.4522246e-07 -2.0705392e-07 7.7909899e-07 -516.60886 0 382263 -516.60886 -516.60886 1.5218858e-08 8.0711903e-09 2.1517074e-08 1.606831e-08 -516.60886 0 Loop time of 0.278065 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 = -516.608690917 -516.608857869 -516.608857869 Force two-norm initial, final = 0.811192 2.43403e-11 Force max component initial, final = 0.752332 1.70937e-11 Final line search alpha, max atom move = 1 1.70937e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23441 | 0.23441 | 0.23441 | 0.0 | 84.30 Neigh | 0.0033176 | 0.0033176 | 0.0033176 | 0.0 | 1.19 Comm | 0.0096934 | 0.0096934 | 0.0096934 | 0.0 | 3.49 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.16 Other | | 0.03011 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 382263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382263 -516.55611 -516.55611 -224.99884 -652.76251 -390.28844 368.05444 -516.55611 0 382300 -516.55684 -516.55684 -0.80112973 -28.666391 6.0258563 20.237146 -516.55684 0 382400 -516.55689 -516.55689 10.804972 6.3735177 2.5506734 23.490724 -516.55689 0 382500 -516.5569 -516.5569 1.2643599 1.7734068 1.9779138 0.041759085 -516.5569 0 382600 -516.5569 -516.5569 0.10406801 0.028403434 0.026578264 0.25722233 -516.5569 0 382700 -516.5569 -516.5569 -0.0011793127 -0.0091400594 -0.067390996 0.072993117 -516.5569 0 382753 -516.5569 -516.5569 -0.0094832486 -0.010906662 -0.011324947 -0.0062181365 -516.5569 0 Loop time of 0.249033 on 1 procs for 490 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.556108471 -516.556898312 -516.556898312 Force two-norm initial, final = 0.678377 1.40388e-05 Force max component initial, final = 0.51856 8.99701e-06 Final line search alpha, max atom move = 1 8.99701e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1919 | 0.1919 | 0.1919 | 0.0 | 77.06 Neigh | 0.021883 | 0.021883 | 0.021883 | 0.0 | 8.79 Comm | 0.0096662 | 0.0096662 | 0.0096662 | 0.0 | 3.88 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.03 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.14 Other | | 0.02515 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382753 -516.51067 -516.51067 -116.86396 -492.4841 -411.53121 553.42343 -516.51067 0 382800 -516.51234 -516.51234 -0.48411261 -81.328598 16.346301 63.529959 -516.51234 0 382900 -516.51246 -516.51246 3.5107221 4.2445998 4.4423844 1.8451821 -516.51246 0 383000 -516.51247 -516.51247 -1.8084373 -2.1411863 -1.160201 -2.1239245 -516.51247 0 383100 -516.51247 -516.51247 -0.01024362 -0.046001273 -0.005172583 0.020442995 -516.51247 0 383200 -516.51247 -516.51247 0.012934159 0.0083393037 0.019313072 0.011150101 -516.51247 0 383300 -516.51247 -516.51247 0.0021572234 0.0018200756 0.0024334975 0.002218097 -516.51247 0 383400 -516.51247 -516.51247 0.0021725067 0.0030782425 0.0018473579 0.0015919196 -516.51247 0 383500 -516.51247 -516.51247 3.4557831e-06 7.3759871e-05 5.0740006e-05 -0.00011413253 -516.51247 0 383600 -516.51247 -516.51247 7.4358139e-08 1.704573e-07 6.3476554e-08 -1.0859436e-08 -516.51247 0 383684 -516.51247 -516.51247 -9.7941752e-09 1.4072659e-08 -1.4501941e-08 -2.8953244e-08 -516.51247 0 Loop time of 0.481181 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.510674121 -516.512468491 -516.512468491 Force two-norm initial, final = 0.688701 4.93313e-11 Force max component initial, final = 0.439639 2.29958e-11 Final line search alpha, max atom move = 1 2.29958e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38717 | 0.38717 | 0.38717 | 0.0 | 80.46 Neigh | 0.022371 | 0.022371 | 0.022371 | 0.0 | 4.65 Comm | 0.018062 | 0.018062 | 0.018062 | 0.0 | 3.75 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.16 Other | | 0.05264 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383684 -516.48369 -516.48369 10.286211 -261.39992 -434.46294 726.72149 -516.48369 0 383700 -516.48615 -516.48615 38.94038 103.57568 119.8329 -106.58744 -516.48615 0 383800 -516.48682 -516.48682 -33.447338 -58.756058 -82.064076 40.478121 -516.48682 0 383900 -516.48685 -516.48685 -0.63758903 -0.87026962 0.25035504 -1.2928525 -516.48685 0 384000 -516.48685 -516.48685 -1.1050911 -3.433846 -0.43177552 0.55034806 -516.48685 0 384100 -516.48685 -516.48685 -0.045050855 -0.044176781 -0.053520649 -0.037455136 -516.48685 0 384200 -516.48685 -516.48685 -0.00054382426 0.0014833398 -0.0010671761 -0.0020476365 -516.48685 0 384300 -516.48685 -516.48685 -3.6733403e-06 -3.4701644e-06 -3.8747184e-06 -3.6751381e-06 -516.48685 0 384384 -516.48685 -516.48685 1.6353546e-06 2.9908126e-06 1.8507144e-06 6.4536782e-08 -516.48685 0 Loop time of 0.343404 on 1 procs for 700 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.483693863 -516.486845665 -516.486845665 Force two-norm initial, final = 0.728645 2.801e-09 Force max component initial, final = 0.577386 2.37698e-09 Final line search alpha, max atom move = 1 2.37698e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27639 | 0.27639 | 0.27639 | 0.0 | 80.48 Neigh | 0.017034 | 0.017034 | 0.017034 | 0.0 | 4.96 Comm | 0.012695 | 0.012695 | 0.012695 | 0.0 | 3.70 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.17 Other | | 0.03661 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 384384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384384 -516.48106 -516.48106 -11.297521 -167.4375 -408.79194 542.33687 -516.48106 0 384400 -516.48225 -516.48225 174.39789 235.62368 168.84257 118.7274 -516.48225 0 384500 -516.48262 -516.48262 3.5950554 5.0082514 -1.0229838 6.7998985 -516.48262 0 384600 -516.48262 -516.48262 -1.9107081 -2.6238576 -1.0293727 -2.078894 -516.48262 0 384700 -516.48262 -516.48262 -0.58750455 -1.6470775 -1.1797067 1.0642705 -516.48262 0 384800 -516.48262 -516.48262 -0.14690278 0.049643176 -0.64396906 0.15361755 -516.48262 0 384900 -516.48262 -516.48262 -0.0019825423 0.017142415 -0.034457757 0.011367715 -516.48262 0 385000 -516.48262 -516.48262 -0.00016403686 -6.3616722e-06 -0.00045001216 -3.5736748e-05 -516.48262 0 385100 -516.48262 -516.48262 -4.8871146e-07 -3.5184896e-07 -6.6421415e-07 -4.5007128e-07 -516.48262 0 385200 -516.48262 -516.48262 -6.7113619e-09 -8.5435639e-08 6.8435481e-08 -3.1339284e-09 -516.48262 0 385246 -516.48262 -516.48262 3.0960453e-09 1.9979083e-09 -7.6911865e-09 1.4981414e-08 -516.48262 0 Loop time of 0.420541 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 = -516.481063843 -516.482623941 -516.482623941 Force two-norm initial, final = 0.573111 1.69028e-11 Force max component initial, final = 0.431017 1.19049e-11 Final line search alpha, max atom move = 1 1.19049e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3419 | 0.3419 | 0.3419 | 0.0 | 81.30 Neigh | 0.017614 | 0.017614 | 0.017614 | 0.0 | 4.19 Comm | 0.015489 | 0.015489 | 0.015489 | 0.0 | 3.68 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.15 Other | | 0.04476 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 385246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385246 -516.49106 -516.49106 -5.1275759 -97.086204 -267.17736 348.88084 -516.49106 0 385300 -516.4916 -516.4916 4.3180777 49.203798 -61.349287 25.099722 -516.4916 0 385400 -516.49165 -516.49165 -0.12060203 0.38018585 -0.35635832 -0.38563361 -516.49165 0 385500 -516.49165 -516.49165 0.12236656 -0.27821014 0.44526997 0.20003984 -516.49165 0 385600 -516.49165 -516.49165 -0.016268517 -0.018163786 -0.025554148 -0.0050876161 -516.49165 0 385700 -516.49165 -516.49165 0.0026566696 0.0021196938 -0.0052420204 0.011092335 -516.49165 0 385800 -516.49165 -516.49165 -0.00017422465 -0.0034135132 0.0032981601 -0.00040732083 -516.49165 0 385900 -516.49165 -516.49165 -0.007578881 -0.0088529248 -0.0032508014 -0.010632917 -516.49165 0 386000 -516.49165 -516.49165 -3.2618793e-07 -1.0455794e-06 4.1712938e-07 -3.5011374e-07 -516.49165 0 386098 -516.49165 -516.49165 4.7625632e-08 8.5016228e-08 -3.8939352e-09 6.1754605e-08 -516.49165 0 Loop time of 0.42159 on 1 procs for 852 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.491057651 -516.491646562 -516.491646562 Force two-norm initial, final = 0.368808 8.39452e-11 Force max component initial, final = 0.277316 6.75842e-11 Final line search alpha, max atom move = 1 6.75842e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34345 | 0.34345 | 0.34345 | 0.0 | 81.46 Neigh | 0.01673 | 0.01673 | 0.01673 | 0.0 | 3.97 Comm | 0.015455 | 0.015455 | 0.015455 | 0.0 | 3.67 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.15 Other | | 0.0452 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 386098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386098 -516.506 -516.506 -29.223792 -78.618971 -164.33125 155.27884 -516.506 0 386100 -516.50601 -516.50601 -33.154689 -31.521952 -33.97476 -33.967356 -516.50601 0 386200 -516.50611 -516.50611 2.4053926 1.8892286 2.6592255 2.6677237 -516.50611 0 386300 -516.50611 -516.50611 -0.87318196 -1.4353919 -0.75146027 -0.43269371 -516.50611 0 386400 -516.50611 -516.50611 0.17278195 0.20086356 -4.7895018e-05 0.31753018 -516.50611 0 386500 -516.50611 -516.50611 0.028761453 0.044026797 0.043462451 -0.0012048875 -516.50611 0 386600 -516.50611 -516.50611 0.00024606771 6.5643816e-05 0.00034690608 0.00032565324 -516.50611 0 386681 -516.50611 -516.50611 3.2251634e-05 3.4029911e-05 3.590225e-05 2.6822741e-05 -516.50611 0 Loop time of 0.279904 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.50599811 -516.50610848 -516.50610848 Force two-norm initial, final = 0.194584 4.57072e-08 Force max component initial, final = 0.130634 2.8542e-08 Final line search alpha, max atom move = 1 2.8542e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23158 | 0.23158 | 0.23158 | 0.0 | 82.73 Neigh | 0.0077655 | 0.0077655 | 0.0077655 | 0.0 | 2.77 Comm | 0.0099843 | 0.0099843 | 0.0099843 | 0.0 | 3.57 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.17 Other | | 0.03003 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 386681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386681 -516.51782 -516.51782 -72.141773 -100.79905 -92.793028 -22.833236 -516.51782 0 386700 -516.51783 -516.51783 2.2227646 5.5866802 3.3204669 -2.2388532 -516.51783 0 386800 -516.51783 -516.51783 -0.084244286 -0.081428309 -0.091916833 -0.079387716 -516.51783 0 386900 -516.51783 -516.51783 -3.700148e-05 0.000715946 3.8134961e-05 -0.0008650854 -516.51783 0 387000 -516.51783 -516.51783 -3.456375e-07 1.8610759e-06 -1.0456184e-05 7.5581959e-06 -516.51783 0 387100 -516.51783 -516.51783 -2.2296539e-08 4.1354344e-07 -1.0565673e-07 -3.7477633e-07 -516.51783 0 387156 -516.51783 -516.51783 -8.2588554e-09 3.9287343e-09 -1.99419e-08 -8.7634008e-09 -516.51783 0 Loop time of 0.220325 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.517823173 -516.517826384 -516.517826384 Force two-norm initial, final = 0.110508 2.05592e-11 Force max component initial, final = 0.0801312 1.58527e-11 Final line search alpha, max atom move = 1 1.58527e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18683 | 0.18683 | 0.18683 | 0.0 | 84.80 Neigh | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.66 Comm | 0.0076373 | 0.0076373 | 0.0076373 | 0.0 | 3.47 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.17 Other | | 0.02396 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 387156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387156 -516.51857 -516.51857 -9.3539689 -12.256473 -5.6372496 -10.168185 -516.51857 0 387200 -516.51857 -516.51857 0.0070255665 0.35593839 -0.9887917 0.65393001 -516.51857 0 387300 -516.51857 -516.51857 0.0078368554 0.064281537 0.022377549 -0.063148521 -516.51857 0 387400 -516.51857 -516.51857 0.013258793 -0.01285718 0.00064285729 0.051990703 -516.51857 0 387495 -516.51857 -516.51857 -0.00085688758 -0.0010651623 0.0013453859 -0.0028508864 -516.51857 0 Loop time of 0.155203 on 1 procs for 339 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 = -516.51856995 -516.518570336 -516.518570336 Force two-norm initial, final = 0.0136508 2.70134e-06 Force max component initial, final = 0.009743 2.26624e-06 Final line search alpha, max atom move = 1 2.26624e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13261 | 0.13261 | 0.13261 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052705 | 0.0052705 | 0.0052705 | 0.0 | 3.40 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.03 Modify | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.16 Other | | 0.01703 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387495 -516.50771 -516.50771 72.995648 100.06635 84.154419 34.766177 -516.50771 0 387500 -516.50771 -516.50771 21.199536 35.319489 52.816656 -24.537536 -516.50771 0 387600 -516.50771 -516.50771 -0.11974001 -0.045095651 -0.15202312 -0.16210127 -516.50771 0 387700 -516.50771 -516.50771 0.0049893472 0.010581442 0.0058433791 -0.0014567796 -516.50771 0 387800 -516.50771 -516.50771 3.7138974e-05 -1.4145267e-05 0.00014012786 -1.4565668e-05 -516.50771 0 387900 -516.50771 -516.50771 5.2875663e-07 5.1792487e-08 2.6351383e-08 1.508126e-06 -516.50771 0 388000 -516.50771 -516.50771 -5.4669733e-09 -2.692979e-09 -3.7835369e-09 -9.9244039e-09 -516.50771 0 Loop time of 0.232209 on 1 procs for 505 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 = -516.507709041 -516.50771485 -516.50771485 Force two-norm initial, final = 0.107811 1.50323e-11 Force max component initial, final = 0.0795449 7.88947e-12 Final line search alpha, max atom move = 1 7.88947e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1964 | 0.1964 | 0.1964 | 0.0 | 84.58 Neigh | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.63 Comm | 0.0084507 | 0.0084507 | 0.0084507 | 0.0 | 3.64 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.17 Other | | 0.02541 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 388000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388000 -516.49307 -516.49307 42.466446 89.787241 157.0491 -119.437 -516.49307 0 388100 -516.49314 -516.49314 0.79557885 0.64402854 -0.27568424 2.0183923 -516.49314 0 388200 -516.49314 -516.49314 0.45843098 -0.044713608 0.93271621 0.48729034 -516.49314 0 388300 -516.49314 -516.49314 -0.20469662 -0.038816553 -0.36800291 -0.2072704 -516.49314 0 388400 -516.49314 -516.49314 -0.057396385 -0.065554378 -0.12100362 0.014368842 -516.49314 0 388500 -516.49314 -516.49314 -0.003047111 -0.016736194 -0.0089340965 0.016528957 -516.49314 0 388600 -516.49314 -516.49314 -0.0023769574 0.0043328372 -0.015475497 0.0040117879 -516.49314 0 388700 -516.49314 -516.49314 -0.0024062783 -0.0055802901 -0.00055247917 -0.0010860656 -516.49314 0 388800 -516.49314 -516.49314 -7.4379179e-06 -1.8683544e-06 -1.6538093e-06 -1.879159e-05 -516.49314 0 388900 -516.49314 -516.49314 1.0527106e-10 6.443132e-09 -9.7360837e-10 -5.1537105e-09 -516.49314 0 388954 -516.49314 -516.49314 -3.652601e-09 1.5059604e-09 -9.5778775e-09 -2.885886e-09 -516.49314 0 Loop time of 0.456987 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 = -516.493070311 -516.493143936 -516.493143936 Force two-norm initial, final = 0.17521 8.34219e-12 Force max component initial, final = 0.124847 7.61363e-12 Final line search alpha, max atom move = 1 7.61363e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38504 | 0.38504 | 0.38504 | 0.0 | 84.26 Neigh | 0.0031235 | 0.0031235 | 0.0031235 | 0.0 | 0.68 Comm | 0.016234 | 0.016234 | 0.016234 | 0.0 | 3.55 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.17 Other | | 0.05169 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388954 -516.48266 -516.48266 21.383755 112.20034 245.84518 -293.89425 -516.48266 0 389000 -516.48309 -516.48309 2.873656 3.3760298 -1.330183 6.575121 -516.48309 0 389100 -516.48312 -516.48312 1.9827129 1.308242 2.0737051 2.5661917 -516.48312 0 389200 -516.48312 -516.48312 0.18985901 0.53920728 0.23567562 -0.20530586 -516.48312 0 389300 -516.48312 -516.48312 0.050554764 0.27288248 0.12534489 -0.24656308 -516.48312 0 389400 -516.48312 -516.48312 -0.015271865 -0.0081141171 -0.021106364 -0.016595113 -516.48312 0 389500 -516.48312 -516.48312 -2.1106837e-05 -0.00013683905 0.00015612903 -8.2610489e-05 -516.48312 0 389536 -516.48312 -516.48312 -1.1509436e-05 -1.1234557e-05 -1.2585537e-05 -1.0708213e-05 -516.48312 0 Loop time of 0.282502 on 1 procs for 582 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 = -516.482656984 -516.483121734 -516.483121734 Force two-norm initial, final = 0.326293 2.41871e-08 Force max component initial, final = 0.233631 1.00034e-08 Final line search alpha, max atom move = 1 1.00034e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22996 | 0.22996 | 0.22996 | 0.0 | 81.40 Neigh | 0.011179 | 0.011179 | 0.011179 | 0.0 | 3.96 Comm | 0.01055 | 0.01055 | 0.01055 | 0.0 | 3.73 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.16 Other | | 0.03026 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 389536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389536 -516.48421 -516.48421 38.727312 191.26453 380.38107 -455.46367 -516.48421 0 389600 -516.48537 -516.48537 -7.6952584 -8.3604067 -8.0801704 -6.6451982 -516.48537 0 389700 -516.48546 -516.48546 -1.1551181 -1.4870915 0.62129188 -2.5995545 -516.48546 0 389800 -516.48546 -516.48546 -0.25856076 -1.0368074 0.61143113 -0.35030604 -516.48546 0 389900 -516.48546 -516.48546 0.032358712 0.49107575 0.35944439 -0.753444 -516.48546 0 390000 -516.48546 -516.48546 0.3047419 0.54657163 0.17805604 0.18959804 -516.48546 0 390100 -516.48546 -516.48546 -0.0021399473 0.00091255034 -0.0027929169 -0.0045394754 -516.48546 0 390200 -516.48546 -516.48546 -3.0347284e-05 -4.773177e-05 -7.6521505e-06 -3.5657931e-05 -516.48546 0 390300 -516.48546 -516.48546 -7.2374621e-08 2.3321519e-07 6.8069227e-08 -5.1840828e-07 -516.48546 0 390336 -516.48546 -516.48546 1.8865673e-08 -1.7134612e-09 2.1021246e-08 3.7289233e-08 -516.48546 0 Loop time of 0.41306 on 1 procs for 800 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.484210974 -516.485457816 -516.485457816 Force two-norm initial, final = 0.509154 4.32905e-11 Force max component initial, final = 0.362041 2.96441e-11 Final line search alpha, max atom move = 1 2.96441e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33562 | 0.33562 | 0.33562 | 0.0 | 81.25 Neigh | 0.014909 | 0.014909 | 0.014909 | 0.0 | 3.61 Comm | 0.015531 | 0.015531 | 0.015531 | 0.0 | 3.76 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.17 Other | | 0.04618 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 390336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390336 -516.50543 -516.50543 -11.154473 230.27001 430.89901 -694.63244 -516.50543 0 390400 -516.5082 -516.5082 -2.5737032 4.7366977 -10.498879 -1.9589284 -516.5082 0 390500 -516.50844 -516.50844 -0.378661 0.0063205238 4.9614935 -6.103797 -516.50844 0 390600 -516.50844 -516.50844 -5.8286929 0.23119425 -11.302255 -6.4150178 -516.50844 0 390700 -516.50844 -516.50844 -0.13514645 -0.042881878 -0.4568862 0.094328725 -516.50844 0 390800 -516.50844 -516.50844 0.0027238791 -0.0017861417 0.002753714 0.0072040651 -516.50844 0 390900 -516.50844 -516.50844 2.5635056e-06 1.3672675e-06 2.7014494e-06 3.6218e-06 -516.50844 0 391000 -516.50844 -516.50844 4.411307e-08 -1.1776579e-07 -5.2672448e-08 3.0277745e-07 -516.50844 0 391098 -516.50844 -516.50844 7.2948598e-09 2.5099402e-09 -5.309793e-09 2.4684432e-08 -516.50844 0 Loop time of 0.366338 on 1 procs for 762 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 = -516.505430229 -516.508441967 -516.508441967 Force two-norm initial, final = 0.697934 2.35763e-11 Force max component initial, final = 0.552065 1.96207e-11 Final line search alpha, max atom move = 1 1.96207e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29849 | 0.29849 | 0.29849 | 0.0 | 81.48 Neigh | 0.01411 | 0.01411 | 0.01411 | 0.0 | 3.85 Comm | 0.01347 | 0.01347 | 0.01347 | 0.0 | 3.68 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.17 Other | | 0.03954 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 391098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391098 -516.54926 -516.54926 74.456416 424.12677 401.47739 -602.23491 -516.54926 0 391100 -516.54939 -516.54939 118.67046 99.891539 97.912249 158.20759 -516.54939 0 391200 -516.55123 -516.55123 -31.585027 -5.1380261 -43.889314 -45.727743 -516.55123 0 391300 -516.55124 -516.55124 -1.7423249 -2.2027685 -1.5691752 -1.4550309 -516.55124 0 391400 -516.55124 -516.55124 -0.0087960449 0.057084818 -0.24882657 0.16535362 -516.55124 0 391500 -516.55124 -516.55124 -0.0054609419 -0.011111709 0.0050749574 -0.010346074 -516.55124 0 391600 -516.55124 -516.55124 -0.0054155452 -0.0060695723 -0.0082986566 -0.0018784067 -516.55124 0 391606 -516.55124 -516.55124 -0.001307737 -0.00095636609 -0.0012291156 -0.0017377294 -516.55124 0 Loop time of 0.262462 on 1 procs for 508 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 = -516.549260024 -516.55124342 -516.55124342 Force two-norm initial, final = 0.684859 2.21307e-06 Force max component initial, final = 0.478494 1.38094e-06 Final line search alpha, max atom move = 1 1.38094e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2055 | 0.2055 | 0.2055 | 0.0 | 78.30 Neigh | 0.0187 | 0.0187 | 0.0187 | 0.0 | 7.12 Comm | 0.010056 | 0.010056 | 0.010056 | 0.0 | 3.83 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.15 Other | | 0.02772 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 391606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391606 -516.60178 -516.60178 191.77743 601.74661 379.76957 -406.18389 -516.60178 0 391700 -516.60264 -516.60264 2.3710907 -11.023445 2.5679246 15.568793 -516.60264 0 391800 -516.60265 -516.60265 -0.23725296 -0.12846876 -0.33980299 -0.24348712 -516.60265 0 391900 -516.60265 -516.60265 -0.071527963 0.046146853 -0.19348081 -0.067249935 -516.60265 0 391915 -516.60265 -516.60265 0.010677561 0.0069108304 0.019698943 0.0054229082 -516.60265 0 Loop time of 0.162138 on 1 procs for 309 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 = -516.601779057 -516.602647009 -516.602647009 Force two-norm initial, final = 0.660036 2.60596e-05 Force max component initial, final = 0.47804 1.56486e-05 Final line search alpha, max atom move = 1 1.56486e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12515 | 0.12515 | 0.12515 | 0.0 | 77.19 Neigh | 0.013206 | 0.013206 | 0.013206 | 0.0 | 8.14 Comm | 0.0063396 | 0.0063396 | 0.0063396 | 0.0 | 3.91 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.03 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.16 Other | | 0.01714 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391915 -516.65144 -516.65144 376.39035 895.49026 373.07503 -139.39424 -516.65144 0 392000 -516.65164 -516.65164 -1.9438409 -6.3496503 3.238009 -2.7198814 -516.65164 0 392100 -516.65164 -516.65164 0.013184757 0.0096836791 -0.011485597 0.041356189 -516.65164 0 392200 -516.65164 -516.65164 -0.00040974378 -0.00097466256 -0.00028367398 2.9105191e-05 -516.65164 0 392300 -516.65164 -516.65164 1.2380086e-06 -8.5478506e-07 2.7305854e-07 4.2957524e-06 -516.65164 0 392400 -516.65164 -516.65164 -2.3267543e-09 1.8713451e-09 -4.2328732e-09 -4.6187349e-09 -516.65164 0 392454 -516.65164 -516.65164 -2.3889608e-09 3.2965464e-09 -5.1872148e-09 -5.2762138e-09 -516.65164 0 Loop time of 0.247754 on 1 procs for 539 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.651439744 -516.651642663 -516.651642663 Force two-norm initial, final = 0.779614 8.20297e-12 Force max component initial, final = 0.711406 4.19291e-12 Final line search alpha, max atom move = 1 4.19291e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20554 | 0.20554 | 0.20554 | 0.0 | 82.96 Neigh | 0.0055974 | 0.0055974 | 0.0055974 | 0.0 | 2.26 Comm | 0.0089331 | 0.0089331 | 0.0089331 | 0.0 | 3.61 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.17 Other | | 0.02718 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 392454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392454 -516.68725 -516.68725 441.72653 938.04185 342.7842 44.35353 -516.68725 0 392500 -516.68737 -516.68737 -4.0298036 -8.6927551 -8.6278293 5.2311736 -516.68737 0 392600 -516.68737 -516.68737 0.027721233 0.10893599 0.06726172 -0.093034013 -516.68737 0 392700 -516.68737 -516.68737 0.012404265 0.036421939 0.027238951 -0.026448094 -516.68737 0 392800 -516.68737 -516.68737 0.0045221008 0.0064024445 0.0055193043 0.0016445536 -516.68737 0 392900 -516.68737 -516.68737 -0.0002000625 -0.00018305854 -0.00016592651 -0.00025120245 -516.68737 0 393000 -516.68737 -516.68737 -1.0364453e-06 -2.7652412e-06 -3.5122629e-06 3.1681684e-06 -516.68737 0 393004 -516.68737 -516.68737 -5.0170184e-06 -7.4593709e-06 -4.4619806e-06 -3.1297037e-06 -516.68737 0 Loop time of 0.242544 on 1 procs for 550 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 = -516.687254887 -516.687373767 -516.687373767 Force two-norm initial, final = 0.794396 7.38968e-09 Force max component initial, final = 0.745343 5.9267e-09 Final line search alpha, max atom move = 1 5.9267e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20122 | 0.20122 | 0.20122 | 0.0 | 82.96 Neigh | 0.0023477 | 0.0023477 | 0.0023477 | 0.0 | 0.97 Comm | 0.009083 | 0.009083 | 0.009083 | 0.0 | 3.74 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.05 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.19 Other | | 0.02931 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 393004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393004 -516.7085 -516.7085 290.13217 629.89806 218.86408 21.634374 -516.7085 0 393092 -516.70855 -516.70855 0.16684243 0.26348116 0.19311443 0.043931694 -516.70855 0 Loop time of 0.0372028 on 1 procs for 88 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 = -516.708497813 -516.708551819 -516.708551819 Force two-norm initial, final = 0.530309 0.000277035 Force max component initial, final = 0.500623 0.000209398 Final line search alpha, max atom move = 1 0.000209398 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029035 | 0.029035 | 0.029035 | 0.0 | 78.04 Neigh | 0.001888 | 0.001888 | 0.001888 | 0.0 | 5.07 Comm | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 4.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.16 Other | | 0.004625 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 393092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393092 -516.71823 -516.71823 142.56471 358.14147 86.449915 -16.897247 -516.71823 0 393100 -516.71825 -516.71825 -1.3437082 -3.9106981 0.40860688 -0.52903348 -516.71825 0 393200 -516.71825 -516.71825 0.0095963929 0.02147517 -0.02681383 0.034127839 -516.71825 0 393300 -516.71825 -516.71825 0.0044314217 0.0060806343 0.0047706887 0.002442942 -516.71825 0 393325 -516.71825 -516.71825 0.00042651187 0.00047648527 0.00043874036 0.00036430998 -516.71825 0 Loop time of 0.0900991 on 1 procs for 233 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.718234297 -516.718251869 -516.718251869 Force two-norm initial, final = 0.293173 7.12573e-07 Force max component initial, final = 0.284685 3.78739e-07 Final line search alpha, max atom move = 1 3.78739e-07 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073596 | 0.073596 | 0.073596 | 0.0 | 81.68 Neigh | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.54 Comm | 0.0037751 | 0.0037751 | 0.0037751 | 0.0 | 4.19 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.05 Modify | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.19 Other | | 0.01203 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 393325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393325 -516.7213 -516.7213 17.432765 87.686378 25.311848 -60.699932 -516.7213 0 393400 -516.72131 -516.72131 -0.36672249 -0.010170019 -0.16297941 -0.92701805 -516.72131 0 393500 -516.72131 -516.72131 -0.007789438 0.0064891552 0.11205823 -0.1419157 -516.72131 0 393600 -516.72131 -516.72131 -0.0027233072 -0.011229536 -0.0075189284 0.010578543 -516.72131 0 393696 -516.72131 -516.72131 1.0603096e-06 -2.2665009e-05 0.00011055327 -8.4707332e-05 -516.72131 0 Loop time of 0.150155 on 1 procs for 371 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 = -516.721302438 -516.721313081 -516.721313081 Force two-norm initial, final = 0.0876928 2.52586e-07 Force max component initial, final = 0.069707 8.78854e-08 Final line search alpha, max atom move = 1 8.78854e-08 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12146 | 0.12146 | 0.12146 | 0.0 | 80.89 Neigh | 0.0019317 | 0.0019317 | 0.0019317 | 0.0 | 1.29 Comm | 0.006382 | 0.006382 | 0.006382 | 0.0 | 4.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.19 Other | | 0.02006 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 393696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393696 -516.71977 -516.71977 -166.26733 -287.52929 -56.796486 -154.47621 -516.71977 0 393700 -516.71981 -516.71981 -195.50175 -266.01854 -191.2626 -129.2241 -516.71981 0 393800 -516.71986 -516.71986 7.7058401 3.5861307 13.928656 5.6027336 -516.71986 0 393900 -516.71986 -516.71986 -0.53438565 -0.49606769 -0.84182212 -0.26526714 -516.71986 0 394000 -516.71986 -516.71986 0.11112222 0.18123034 0.47740273 -0.32526642 -516.71986 0 394100 -516.71986 -516.71986 -8.1145377e-05 -0.00023287028 -0.00022272248 0.00021215663 -516.71986 0 394200 -516.71986 -516.71986 -0.00034289105 -0.00068501564 -0.00086268987 0.00051903237 -516.71986 0 394268 -516.71986 -516.71986 -2.0077782e-05 1.6650518e-05 -1.2888589e-05 -6.3995274e-05 -516.71986 0 Loop time of 0.230173 on 1 procs for 572 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 = -516.719772788 -516.719864844 -516.719864844 Force two-norm initial, final = 0.265407 5.38397e-08 Force max component initial, final = 0.228574 5.08696e-08 Final line search alpha, max atom move = 1 5.08696e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18598 | 0.18598 | 0.18598 | 0.0 | 80.80 Neigh | 0.0042336 | 0.0042336 | 0.0042336 | 0.0 | 1.84 Comm | 0.0096436 | 0.0096436 | 0.0096436 | 0.0 | 4.19 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.04 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.18 Other | | 0.02981 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 394268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394268 -516.70979 -516.70979 -236.38908 -455.8014 -119.83451 -133.53133 -516.70979 0 394300 -516.70986 -516.70986 9.4196397 -2.0423402 10.337946 19.963314 -516.70986 0 394400 -516.70987 -516.70987 -0.1829002 0.46861192 0.23591571 -1.2532282 -516.70987 0 394449 -516.70987 -516.70987 0.46772969 0.57581389 0.37047989 0.45689528 -516.70987 0 Loop time of 0.0844641 on 1 procs for 181 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.709788109 -516.709869902 -516.709869902 Force two-norm initial, final = 0.390312 0.000682371 Force max component initial, final = 0.362302 0.000457694 Final line search alpha, max atom move = 0.015625 7.15147e-06 Iterations, force evaluations = 181 381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066839 | 0.066839 | 0.066839 | 0.0 | 79.13 Neigh | 0.0032871 | 0.0032871 | 0.0032871 | 0.0 | 3.89 Comm | 0.0035586 | 0.0035586 | 0.0035586 | 0.0 | 4.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Modify | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.19 Other | | 0.01059 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 394449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394449 -516.68547 -516.68547 -380.45543 -746.06516 -256.60065 -138.70049 -516.68547 0 394500 -516.6856 -516.6856 1.8308064 11.907741 -11.238003 4.822681 -516.6856 0 394600 -516.68561 -516.68561 -0.078995676 -0.96126806 0.13095064 0.59333039 -516.68561 0 394662 -516.68561 -516.68561 0.41589739 -0.59285518 0.65836048 1.1821869 -516.68561 0 Loop time of 0.108475 on 1 procs for 213 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.685471463 -516.685606418 -516.685606418 Force two-norm initial, final = 0.637352 0.00119077 Force max component initial, final = 0.592935 0.000939318 Final line search alpha, max atom move = 0.0078125 7.33842e-06 Iterations, force evaluations = 213 447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085905 | 0.085905 | 0.085905 | 0.0 | 79.19 Neigh | 0.0052967 | 0.0052967 | 0.0052967 | 0.0 | 4.88 Comm | 0.0043232 | 0.0043232 | 0.0043232 | 0.0 | 3.99 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.03 Modify | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.17 Other | | 0.01274 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 394662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394662 -516.64507 -516.64507 -456.01266 -987.46851 -331.66474 -48.904728 -516.64507 0 394700 -516.6452 -516.6452 -1.6283492 -5.939601 -1.0900963 2.1446497 -516.6452 0 394800 -516.6452 -516.6452 0.12687829 0.34982036 0.0072984014 0.023516096 -516.6452 0 394900 -516.6452 -516.6452 -0.14248373 -0.18359982 -0.17664811 -0.067203256 -516.6452 0 395000 -516.6452 -516.6452 0.00091870795 0.00090955348 -0.0025546271 0.0044011975 -516.6452 0 395100 -516.6452 -516.6452 -0.00013447931 5.1697805e-06 -0.00023397257 -0.00017463513 -516.6452 0 395200 -516.6452 -516.6452 -1.7361627e-06 -2.0962842e-06 -1.1473923e-06 -1.9648116e-06 -516.6452 0 395248 -516.6452 -516.6452 -1.6975405e-07 -2.7674801e-07 -1.3837808e-07 -9.4136075e-08 -516.6452 0 Loop time of 0.265689 on 1 procs for 586 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 = -516.645073594 -516.645204879 -516.645204879 Force two-norm initial, final = 0.82865 3.66087e-10 Force max component initial, final = 0.784612 2.19909e-10 Final line search alpha, max atom move = 1 2.19909e-10 Iterations, force evaluations = 586 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22345 | 0.22345 | 0.22345 | 0.0 | 84.10 Neigh | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.52 Comm | 0.0094719 | 0.0094719 | 0.0094719 | 0.0 | 3.57 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.03 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.18 Other | | 0.03083 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395248 -516.62266 -516.62266 199.60475 105.97401 -147.57931 640.41956 -516.62266 0 395300 -516.62442 -516.62442 -25.93343 -18.476235 -25.665197 -33.658858 -516.62442 0 395400 -516.62449 -516.62449 -1.8645198 -6.2272618 4.3322333 -3.698531 -516.62449 0 395500 -516.62449 -516.62449 -0.18463642 -0.16914276 -0.12773397 -0.25703253 -516.62449 0 395600 -516.62449 -516.62449 -0.0046122034 -0.026164913 0.011875581 0.00045272254 -516.62449 0 395700 -516.62449 -516.62449 -0.0023788921 0.0029400437 -0.0070791329 -0.0029975872 -516.62449 0 395727 -516.62449 -516.62449 0.00040515081 0.00085351039 -0.00019986535 0.00056180738 -516.62449 0 Loop time of 0.237277 on 1 procs for 479 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 = -516.622664641 -516.624490716 -516.624490716 Force two-norm initial, final = 0.554473 8.4281e-07 Force max component initial, final = 0.508728 6.78145e-07 Final line search alpha, max atom move = 1 6.78145e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18514 | 0.18514 | 0.18514 | 0.0 | 78.03 Neigh | 0.018303 | 0.018303 | 0.018303 | 0.0 | 7.71 Comm | 0.0090492 | 0.0090492 | 0.0090492 | 0.0 | 3.81 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.16 Other | | 0.02432 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 395727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395727 -516.57267 -516.57267 -303.60818 -792.21663 -402.53301 283.92512 -516.57267 0 395800 -516.57317 -516.57317 3.8280058 1.3340063 6.1309506 4.0190604 -516.57317 0 395900 -516.57318 -516.57318 -2.0115388 -3.3207536 -0.055081999 -2.6587807 -516.57318 0 396000 -516.57318 -516.57318 -0.74004137 -0.60324856 -0.038791753 -1.5780838 -516.57318 0 396100 -516.57318 -516.57318 0.057186767 0.092691759 0.020982932 0.057885609 -516.57318 0 396200 -516.57318 -516.57318 0.00027997108 0.0010714771 -0.00013747946 -9.4084422e-05 -516.57318 0 396300 -516.57318 -516.57318 1.0620481e-05 6.6386783e-05 -4.7889049e-05 1.336371e-05 -516.57318 0 396318 -516.57318 -516.57318 5.4890489e-06 6.007961e-06 -1.7680517e-06 1.2227237e-05 -516.57318 0 Loop time of 0.284901 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.572673757 -516.573175807 -516.573175807 Force two-norm initial, final = 0.745172 1.66432e-08 Force max component initial, final = 0.629454 9.71226e-09 Final line search alpha, max atom move = 1 9.71226e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23513 | 0.23513 | 0.23513 | 0.0 | 82.53 Neigh | 0.0077438 | 0.0077438 | 0.0077438 | 0.0 | 2.72 Comm | 0.010262 | 0.010262 | 0.010262 | 0.0 | 3.60 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.04 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.17 Other | | 0.03117 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 396318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396318 -516.52405 -516.52405 -165.90487 -585.71167 -415.70831 503.70536 -516.52405 0 396400 -516.52544 -516.52544 -29.917491 -33.764546 -68.622721 12.634793 -516.52544 0 396500 -516.52547 -516.52547 -4.9849547 -4.8622898 -4.5838968 -5.5086775 -516.52547 0 396600 -516.52547 -516.52547 0.21210332 0.69341007 -0.4226697 0.36556958 -516.52547 0 396700 -516.52547 -516.52547 -0.34408663 -0.46623632 -0.36638459 -0.19963898 -516.52547 0 396800 -516.52547 -516.52547 -0.0025836679 0.0028169394 -0.011954809 0.0013868654 -516.52547 0 396858 -516.52547 -516.52547 -0.00040271018 0.00028306529 -0.00083942854 -0.00065176729 -516.52547 0 Loop time of 0.267801 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.524051174 -516.525467746 -516.525467746 Force two-norm initial, final = 0.709475 9.9032e-07 Force max component initial, final = 0.465334 6.67e-07 Final line search alpha, max atom move = 1 6.67e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21123 | 0.21123 | 0.21123 | 0.0 | 78.88 Neigh | 0.017932 | 0.017932 | 0.017932 | 0.0 | 6.70 Comm | 0.010175 | 0.010175 | 0.010175 | 0.0 | 3.80 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.03 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.15 Other | | 0.028 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 396858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396858 -516.48989 -516.48989 -49.416675 -387.60804 -439.853 679.21101 -516.48989 0 396900 -516.49237 -516.49237 1.2764019 28.988898 -40.858726 15.699034 -516.49237 0 397000 -516.49262 -516.49262 -1.4589721 9.044205 -1.0980085 -12.323113 -516.49262 0 397100 -516.49263 -516.49263 0.12238419 -0.1220917 0.044043686 0.44520058 -516.49263 0 397200 -516.49263 -516.49263 0.018363067 -0.015806851 0.20452342 -0.13362737 -516.49263 0 397300 -516.49263 -516.49263 6.9477001e-05 -0.00017186717 2.5698284e-05 0.00035459989 -516.49263 0 397400 -516.49263 -516.49263 8.4594796e-06 6.5022675e-06 9.5516405e-06 9.324531e-06 -516.49263 0 397482 -516.49263 -516.49263 7.1427235e-10 1.755354e-09 -3.8726182e-09 4.2600812e-09 -516.49263 0 Loop time of 0.307686 on 1 procs for 624 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.489891572 -516.492626575 -516.492626575 Force two-norm initial, final = 0.734318 2.01077e-11 Force max component initial, final = 0.539654 4.23574e-12 Final line search alpha, max atom move = 1 4.23574e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24495 | 0.24495 | 0.24495 | 0.0 | 79.61 Neigh | 0.018387 | 0.018387 | 0.018387 | 0.0 | 5.98 Comm | 0.011572 | 0.011572 | 0.011572 | 0.0 | 3.76 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.15 Other | | 0.03222 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 397482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397482 -516.47995 -516.47995 -7.164516 -230.05583 -422.96538 631.52766 -516.47995 0 397500 -516.48152 -516.48152 -85.011371 -87.426076 -337.34191 169.73387 -516.48152 0 397600 -516.48204 -516.48204 1.7239522 -5.5219362 2.5462791 8.1475137 -516.48204 0 397700 -516.48206 -516.48206 0.0072602383 0.036230176 0.094240601 -0.10869006 -516.48206 0 397800 -516.48206 -516.48206 0.10692139 0.16007748 0.046053961 0.11463273 -516.48206 0 397900 -516.48206 -516.48206 0.00021911871 0.00024241583 0.00022669473 0.00018824556 -516.48206 0 398000 -516.48206 -516.48206 6.9347343e-07 4.0188219e-07 3.7839495e-07 1.3001432e-06 -516.48206 0 398100 -516.48206 -516.48206 -1.0872156e-10 -4.4724505e-09 3.853745e-09 2.9254081e-10 -516.48206 0 398101 -516.48206 -516.48206 -1.7910976e-10 3.1175043e-09 -2.8765037e-09 -7.7832986e-10 -516.48206 0 Loop time of 0.305616 on 1 procs for 619 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 = -516.479953709 -516.482058899 -516.482058899 Force two-norm initial, final = 0.651632 5.31654e-12 Force max component initial, final = 0.501886 2.4781e-12 Final line search alpha, max atom move = 1 2.4781e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23989 | 0.23989 | 0.23989 | 0.0 | 78.50 Neigh | 0.021836 | 0.021836 | 0.021836 | 0.0 | 7.14 Comm | 0.011702 | 0.011702 | 0.011702 | 0.0 | 3.83 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.17 Other | | 0.03156 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398101 -516.48694 -516.48694 -5.142271 -148.56273 -289.8814 423.01731 -516.48694 0 398200 -516.48779 -516.48779 -3.8837797 -11.176065 0.53083023 -1.0061041 -516.48779 0 398300 -516.4878 -516.4878 0.070829659 0.34173378 0.094376578 -0.22362138 -516.4878 0 398400 -516.4878 -516.4878 0.0031814742 0.012869057 -0.0011904461 -0.0021341884 -516.4878 0 398500 -516.4878 -516.4878 0.014761708 0.016786305 0.011785113 0.015713707 -516.4878 0 398600 -516.4878 -516.4878 1.2123819e-05 -2.3445789e-05 2.4021932e-05 3.5795314e-05 -516.4878 0 398661 -516.4878 -516.4878 -5.9157215e-07 -6.9476977e-07 -5.1928529e-07 -5.6066138e-07 -516.4878 0 Loop time of 0.274127 on 1 procs for 560 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 = -516.486937528 -516.48779607 -516.48779607 Force two-norm initial, final = 0.438069 9.77793e-10 Force max component initial, final = 0.336246 5.5233e-10 Final line search alpha, max atom move = 1 5.5233e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21747 | 0.21747 | 0.21747 | 0.0 | 79.33 Neigh | 0.017132 | 0.017132 | 0.017132 | 0.0 | 6.25 Comm | 0.010457 | 0.010457 | 0.010457 | 0.0 | 3.81 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.17 Other | | 0.02854 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 398661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398661 -516.50171 -516.50171 -26.70658 -109.84395 -192.30861 222.03282 -516.50171 0 398700 -516.50191 -516.50191 -8.482879 -6.3199957 -11.070276 -8.0583654 -516.50191 0 398800 -516.50193 -516.50193 1.123228 1.5984436 1.0701253 0.70111515 -516.50193 0 398900 -516.50193 -516.50193 0.0009833211 0.0094623548 0.0019042775 -0.008416669 -516.50193 0 399000 -516.50193 -516.50193 -0.0087181403 -0.0033212591 -0.013228503 -0.0096046593 -516.50193 0 399017 -516.50193 -516.50193 -0.00028121432 -0.00030162238 -0.00026089319 -0.00028112739 -516.50193 0 Loop time of 0.171162 on 1 procs for 356 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 = -516.501707783 -516.501927912 -516.501927912 Force two-norm initial, final = 0.255894 1.07719e-06 Force max component initial, final = 0.176508 2.39792e-07 Final line search alpha, max atom move = 1 2.39792e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13823 | 0.13823 | 0.13823 | 0.0 | 80.76 Neigh | 0.0077012 | 0.0077012 | 0.0077012 | 0.0 | 4.50 Comm | 0.0063913 | 0.0063913 | 0.0063913 | 0.0 | 3.73 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.17 Other | | 0.01849 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 399017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399017 -516.51641 -516.51641 -77.892353 -126.05032 -127.41835 19.791612 -516.51641 0 399100 -516.51642 -516.51642 -0.52914106 -0.11263058 -1.4983 0.023507365 -516.51642 0 399200 -516.51642 -516.51642 0.022221513 -0.023759666 0.050448704 0.0399755 -516.51642 0 399300 -516.51642 -516.51642 -0.043475774 0.015310654 -0.037933154 -0.10780482 -516.51642 0 399400 -516.51642 -516.51642 0.00037220753 0.0034990941 -0.0010868313 -0.0012956402 -516.51642 0 399500 -516.51642 -516.51642 0.0036784265 -0.0009221215 0.0096257237 0.0023316774 -516.51642 0 399600 -516.51642 -516.51642 0.0023515861 -0.0008715803 0.001973099 0.0059532395 -516.51642 0 399700 -516.51642 -516.51642 0.0014765282 -0.0019859983 0.00047167652 0.0059439063 -516.51642 0 399800 -516.51642 -516.51642 0.00040216462 -0.0001162362 0.00074301832 0.00057971173 -516.51642 0 399900 -516.51642 -516.51642 2.252787e-08 -5.7185309e-08 -1.1645257e-07 2.4122149e-07 -516.51642 0 400000 -516.51642 -516.51642 1.205665e-07 1.6339626e-07 5.3089683e-08 1.4521357e-07 -516.51642 0 400057 -516.51642 -516.51642 -8.4354694e-09 -8.6615766e-09 -2.0611214e-08 3.9663825e-09 -516.51642 0 Loop time of 0.489006 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.516410128 -516.516415489 -516.516415489 Force two-norm initial, final = 0.143511 2.03637e-11 Force max component initial, final = 0.101296 1.63856e-11 Final line search alpha, max atom move = 1 1.63856e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41707 | 0.41707 | 0.41707 | 0.0 | 85.29 Neigh | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.10 Comm | 0.016665 | 0.016665 | 0.016665 | 0.0 | 3.41 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.17 Other | | 0.05383 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 400057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400057 -516.52311 -516.52311 -81.017468 -109.53876 -52.725132 -80.78851 -516.52311 0 400100 -516.52314 -516.52314 -0.67496888 -1.4889926 -0.8026729 0.26675887 -516.52314 0 400200 -516.52314 -516.52314 -0.08896091 -0.15137889 -0.10953512 -0.0059687218 -516.52314 0 400300 -516.52314 -516.52314 -0.18640389 -0.50759394 -0.1336005 0.081982767 -516.52314 0 400400 -516.52314 -516.52314 -0.079641455 -0.075637245 0.03213819 -0.19542531 -516.52314 0 400456 -516.52314 -516.52314 -0.10640168 -0.14453174 -0.1076799 -0.066993396 -516.52314 0 Loop time of 0.195731 on 1 procs for 399 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.523113335 -516.523136914 -516.523136914 Force two-norm initial, final = 0.117625 0.000158088 Force max component initial, final = 0.0870788 0.000114894 Final line search alpha, max atom move = 1 0.000114894 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.163 | 0.163 | 0.163 | 0.0 | 83.28 Neigh | 0.0028584 | 0.0028584 | 0.0028584 | 0.0 | 1.46 Comm | 0.0069461 | 0.0069461 | 0.0069461 | 0.0 | 3.55 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.18 Other | | 0.02251 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400456 -516.51752 -516.51752 69.294708 93.365336 43.753282 70.765506 -516.51752 0 400500 -516.51754 -516.51754 -1.8896804 7.7374056 -6.2709887 -7.135458 -516.51754 0 400600 -516.51754 -516.51754 0.064592478 0.19320804 -0.02835645 0.028925848 -516.51754 0 400700 -516.51754 -516.51754 -0.0081272534 0.0030060412 -0.012243502 -0.0151443 -516.51754 0 400760 -516.51754 -516.51754 -0.00063583476 -0.0006694722 -0.00020693153 -0.0010311005 -516.51754 0 Loop time of 0.139181 on 1 procs for 304 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 = -516.51752256 -516.517541379 -516.517541379 Force two-norm initial, final = 0.100844 1.17325e-06 Force max component initial, final = 0.0742176 8.19665e-07 Final line search alpha, max atom move = 1 8.19665e-07 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11664 | 0.11664 | 0.11664 | 0.0 | 83.80 Neigh | 0.0023749 | 0.0023749 | 0.0023749 | 0.0 | 1.71 Comm | 0.0048621 | 0.0048621 | 0.0048621 | 0.0 | 3.49 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.03 Modify | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.16 Other | | 0.01504 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400760 -516.50344 -516.50344 82.835331 129.23004 120.91659 -1.6406353 -516.50344 0 400800 -516.50344 -516.50344 -0.0085714121 -0.0023966852 0.038562435 -0.061879986 -516.50344 0 400900 -516.50344 -516.50344 -0.0076691102 -0.0032945137 -0.012152123 -0.0075606942 -516.50344 0 401000 -516.50344 -516.50344 1.2645273e-05 6.2026405e-05 -8.7946611e-05 6.3856024e-05 -516.50344 0 401100 -516.50344 -516.50344 9.4429683e-06 1.2994516e-05 -7.3589913e-06 2.269338e-05 -516.50344 0 401141 -516.50344 -516.50344 1.0758957e-07 1.1719195e-06 3.9063358e-07 -1.2397844e-06 -516.50344 0 Loop time of 0.182499 on 1 procs for 381 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.503438462 -516.503441607 -516.503441607 Force two-norm initial, final = 0.140713 1.48345e-09 Force max component initial, final = 0.102732 9.85631e-10 Final line search alpha, max atom move = 1 9.85631e-10 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15503 | 0.15503 | 0.15503 | 0.0 | 84.95 Neigh | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.28 Comm | 0.0062652 | 0.0062652 | 0.0062652 | 0.0 | 3.43 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.03 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.17 Other | | 0.02033 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 401141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401141 -516.48876 -516.48876 42.728426 122.65319 186.7528 -181.22072 -516.48876 0 401200 -516.48892 -516.48892 12.995049 12.517791 -0.25696083 26.724318 -516.48892 0 401300 -516.48893 -516.48893 -0.57102909 -0.083056897 -0.32179918 -1.3082312 -516.48893 0 401400 -516.48893 -516.48893 -0.30187763 -0.20801199 -0.26502203 -0.43259885 -516.48893 0 401500 -516.48893 -516.48893 -0.0010847311 -0.01246033 0.0072827053 0.0019234312 -516.48893 0 401600 -516.48893 -516.48893 -0.00011489772 -0.00013686314 0.0010577698 -0.0012655998 -516.48893 0 401689 -516.48893 -516.48893 6.1251312e-07 -3.6341664e-05 5.7340437e-05 -1.9161233e-05 -516.48893 0 Loop time of 0.265357 on 1 procs for 548 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 = -516.488760774 -516.488925051 -516.488925051 Force two-norm initial, final = 0.233571 5.84917e-08 Force max component initial, final = 0.148466 4.55817e-08 Final line search alpha, max atom move = 1 4.55817e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21735 | 0.21735 | 0.21735 | 0.0 | 81.91 Neigh | 0.0091331 | 0.0091331 | 0.0091331 | 0.0 | 3.44 Comm | 0.0096614 | 0.0096614 | 0.0096614 | 0.0 | 3.64 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.17 Other | | 0.02871 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 401689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401689 -516.48133 -516.48133 25.065472 166.23224 269.4745 -360.51033 -516.48133 0 401700 -516.48184 -516.48184 87.846606 91.697196 97.471615 74.371007 -516.48184 0 401800 -516.48202 -516.48202 2.111702 5.452561 -2.1834156 3.0659607 -516.48202 0 401900 -516.48203 -516.48203 0.46013815 0.05943774 2.2061337 -0.88515703 -516.48203 0 402000 -516.48203 -516.48203 -0.38646468 -0.51854253 -0.16141755 -0.47943396 -516.48203 0 402100 -516.48203 -516.48203 0.0097635974 0.032715582 -0.021904367 0.018479578 -516.48203 0 402200 -516.48203 -516.48203 0.011836898 0.013458714 0.014012537 0.008039444 -516.48203 0 402300 -516.48203 -516.48203 2.7765777e-05 0.00011227345 5.6786643e-05 -8.5762765e-05 -516.48203 0 402400 -516.48203 -516.48203 4.1750499e-05 4.2262668e-05 4.2723805e-05 4.0265026e-05 -516.48203 0 402500 -516.48203 -516.48203 -3.7468033e-08 -1.1112607e-07 1.8779922e-07 -1.8907724e-07 -516.48203 0 402515 -516.48203 -516.48203 -3.1689806e-09 -8.4718561e-11 2.6748136e-09 -1.2097037e-08 -516.48203 0 Loop time of 0.393578 on 1 procs for 826 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.481332999 -516.482030132 -516.482030132 Force two-norm initial, final = 0.392514 1.83166e-11 Force max component initial, final = 0.286594 9.61765e-12 Final line search alpha, max atom move = 1 9.61765e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32293 | 0.32293 | 0.32293 | 0.0 | 82.05 Neigh | 0.01331 | 0.01331 | 0.01331 | 0.0 | 3.38 Comm | 0.014411 | 0.014411 | 0.014411 | 0.0 | 3.66 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.15 Other | | 0.04221 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 402515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402515 -516.48895 -516.48895 36.491994 253.14568 392.59229 -536.262 -516.48895 0 402600 -516.49062 -516.49062 -20.590244 36.16209 -77.57183 -20.360993 -516.49062 0 402700 -516.49067 -516.49067 0.80755526 1.5216431 0.26600322 0.63501941 -516.49067 0 402800 -516.49067 -516.49067 -0.050606821 0.15396987 -0.087101972 -0.21868836 -516.49067 0 402900 -516.49067 -516.49067 -0.022179834 -0.10004042 0.23332785 -0.19982693 -516.49067 0 403000 -516.49067 -516.49067 1.3262441e-05 -6.8306268e-05 1.9357979e-05 8.8735613e-05 -516.49067 0 403100 -516.49067 -516.49067 1.2509218e-08 4.701817e-10 -4.5173255e-09 4.1574798e-08 -516.49067 0 403168 -516.49067 -516.49067 2.7665274e-08 5.209702e-08 3.2807973e-08 -1.9091719e-09 -516.49067 0 Loop time of 0.318448 on 1 procs for 653 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 = -516.488954419 -516.490666064 -516.490666064 Force two-norm initial, final = 0.581721 5.22444e-11 Force max component initial, final = 0.426267 4.14022e-11 Final line search alpha, max atom move = 1 4.14022e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25439 | 0.25439 | 0.25439 | 0.0 | 79.88 Neigh | 0.017868 | 0.017868 | 0.017868 | 0.0 | 5.61 Comm | 0.012164 | 0.012164 | 0.012164 | 0.0 | 3.82 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.15 Other | | 0.03347 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 403168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403168 -516.51846 -516.51846 6.4200044 314.46103 427.76044 -722.96146 -516.51846 0 403200 -516.52109 -516.52109 -3.7664946 -40.015474 40.049291 -11.333302 -516.52109 0 403300 -516.52144 -516.52144 5.4595814 0.95526971 6.2251141 9.1983606 -516.52144 0 403400 -516.52146 -516.52146 0.321497 0.21856183 0.66586643 0.08006273 -516.52146 0 403500 -516.52146 -516.52146 0.13151249 -0.17301645 0.45213043 0.11542347 -516.52146 0 403600 -516.52146 -516.52146 0.011108952 0.016530489 0.0070548432 0.0097415224 -516.52146 0 403657 -516.52146 -516.52146 -0.0015961757 -0.0043428689 0.0021361686 -0.0025818268 -516.52146 0 Loop time of 0.24447 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.518459803 -516.521455399 -516.521455399 Force two-norm initial, final = 0.736518 4.78438e-06 Force max component initial, final = 0.574565 3.4504e-06 Final line search alpha, max atom move = 1 3.4504e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19213 | 0.19213 | 0.19213 | 0.0 | 78.59 Neigh | 0.017106 | 0.017106 | 0.017106 | 0.0 | 7.00 Comm | 0.0093811 | 0.0093811 | 0.0093811 | 0.0 | 3.84 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.03 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.16 Other | | 0.02541 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 403657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403657 -516.5666 -516.5666 129.4004 530.7708 404.11963 -546.68924 -516.5666 0 403700 -516.56802 -516.56802 -86.118465 -152.59371 -32.90062 -72.861065 -516.56802 0 403800 -516.56816 -516.56816 -0.98810617 1.3248986 -0.48265768 -3.8065595 -516.56816 0 403900 -516.56816 -516.56816 0.33532598 0.60043596 0.77846442 -0.37292244 -516.56816 0 404000 -516.56816 -516.56816 0.34485195 0.17247349 0.55117373 0.31090862 -516.56816 0 404077 -516.56816 -516.56816 0.0032010936 0.019831125 -0.00524274 -0.0049851046 -516.56816 0 Loop time of 0.211982 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.56660466 -516.56816238 -516.56816238 Force two-norm initial, final = 0.700112 5.21238e-05 Force max component initial, final = 0.434368 1.57532e-05 Final line search alpha, max atom move = 1 1.57532e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16176 | 0.16176 | 0.16176 | 0.0 | 76.31 Neigh | 0.020328 | 0.020328 | 0.020328 | 0.0 | 9.59 Comm | 0.0083265 | 0.0083265 | 0.0083265 | 0.0 | 3.93 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.15 Other | | 0.02119 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 83 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404077 -516.61897 -516.61897 266.26779 730.84957 393.63139 -325.67759 -516.61897 0 404100 -516.61948 -516.61948 -73.633659 -79.885392 -16.49981 -124.51578 -516.61948 0 404200 -516.61954 -516.61954 0.66707238 13.172997 -12.396624 1.2248433 -516.61954 0 404300 -516.61954 -516.61954 -0.23650641 -0.74014304 -0.43702353 0.46764734 -516.61954 0 404400 -516.61954 -516.61954 -0.16789246 -0.33732137 -0.074583326 -0.091772686 -516.61954 0 404500 -516.61954 -516.61954 -0.0012968885 0.0016154007 -0.0053626565 -0.00014340956 -516.61954 0 404600 -516.61954 -516.61954 -0.00025833405 -0.0002877322 -4.0748299e-05 -0.00044652164 -516.61954 0 404621 -516.61954 -516.61954 0.00018406799 -0.00041072294 0.00053313886 0.00042978804 -516.61954 0 Loop time of 0.296366 on 1 procs for 544 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 = -516.618968494 -516.619542577 -516.619542577 Force two-norm initial, final = 0.713902 6.42731e-07 Force max component initial, final = 0.580651 4.23586e-07 Final line search alpha, max atom move = 1 4.23586e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23833 | 0.23833 | 0.23833 | 0.0 | 80.42 Neigh | 0.01296 | 0.01296 | 0.01296 | 0.0 | 4.37 Comm | 0.010997 | 0.010997 | 0.010997 | 0.0 | 3.71 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.15 Other | | 0.03353 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 404621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404621 -516.66309 -516.66309 449.93153 1020.2611 381.98557 -52.452079 -516.66309 0 404700 -516.66324 -516.66324 0.30799708 3.8534962 -0.77738456 -2.1521204 -516.66324 0 404791 -516.66324 -516.66324 -0.07510655 -0.087841637 -0.10987478 -0.027603236 -516.66324 0 Loop time of 0.0832028 on 1 procs for 170 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.663088396 -516.66323975 -516.66323975 Force two-norm initial, final = 0.866768 0.000123661 Force max component initial, final = 0.810653 8.73201e-05 Final line search alpha, max atom move = 1 8.73201e-05 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067546 | 0.067546 | 0.067546 | 0.0 | 81.18 Neigh | 0.0026879 | 0.0026879 | 0.0026879 | 0.0 | 3.23 Comm | 0.003108 | 0.003108 | 0.003108 | 0.0 | 3.74 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.02 Modify | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.18 Other | | 0.009701 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 404791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404791 -516.69293 -516.69293 359.50981 795.16393 301.56305 -18.197557 -516.69293 0 404800 -516.69301 -516.69301 -0.98505802 -1.6964142 1.1324029 -2.3911628 -516.69301 0 404900 -516.69302 -516.69302 0.032424528 0.081522008 0.0019414148 0.013810161 -516.69302 0 404915 -516.69302 -516.69302 -0.035696354 -0.074022155 -0.03242655 -0.00064035614 -516.69302 0 Loop time of 0.050926 on 1 procs for 124 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.692930475 -516.693015141 -516.693015141 Force two-norm initial, final = 0.676044 7.08452e-05 Force max component initial, final = 0.631948 5.88246e-05 Final line search alpha, max atom move = 1 5.88246e-05 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041403 | 0.041403 | 0.041403 | 0.0 | 81.30 Neigh | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 1.87 Comm | 0.0020857 | 0.0020857 | 0.0020857 | 0.0 | 4.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.05 Modify | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.19 Other | | 0.006362 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9420 ave 9420 max 9420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9420 Ave neighs/atom = 81.2069 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 : 404915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404915 -516.71088 -516.71088 183.42371 477.59021 153.85102 -81.170084 -516.71088 0 405000 -516.71094 -516.71094 -5.0685603 -7.0729274 -6.4125297 -1.7202237 -516.71094 0 405100 -516.71094 -516.71094 -0.027117574 -0.053427142 -0.020347858 -0.0075777222 -516.71094 0 405200 -516.71094 -516.71094 0.00010407242 -0.00021510488 -0.00033097655 0.00085829871 -516.71094 0 405233 -516.71094 -516.71094 4.1235179e-05 0.0024372297 -0.0008106536 -0.0015028706 -516.71094 0 Loop time of 0.141737 on 1 procs for 318 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 = -516.71088195 -516.710938588 -516.710938588 Force two-norm initial, final = 0.404481 2.37513e-06 Force max component initial, final = 0.379633 1.93719e-06 Final line search alpha, max atom move = 1 1.93719e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11369 | 0.11369 | 0.11369 | 0.0 | 80.21 Neigh | 0.0023973 | 0.0023973 | 0.0023973 | 0.0 | 1.69 Comm | 0.0059648 | 0.0059648 | 0.0059648 | 0.0 | 4.21 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.03 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.21 Other | | 0.01934 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 405233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405233 -516.72014 -516.72014 27.984883 173.45708 51.613393 -141.11582 -516.72014 0 405300 -516.72022 -516.72022 -4.342 -4.8816054 0.31172353 -8.456118 -516.72022 0 405400 -516.72022 -516.72022 0.42617969 -0.21059472 0.19573365 1.2934001 -516.72022 0 405480 -516.72022 -516.72022 -0.01018139 0.056122924 -0.10955753 0.022890441 -516.72022 0 Loop time of 0.112097 on 1 procs for 247 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.720139203 -516.720220293 -516.720220293 Force two-norm initial, final = 0.185288 0.000143851 Force max component initial, final = 0.137892 8.70936e-05 Final line search alpha, max atom move = 1 8.70936e-05 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086691 | 0.086691 | 0.086691 | 0.0 | 77.34 Neigh | 0.0063016 | 0.0063016 | 0.0063016 | 0.0 | 5.62 Comm | 0.0048826 | 0.0048826 | 0.0048826 | 0.0 | 4.36 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.03 Modify | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.18 Other | | 0.01399 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 405480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405480 -516.72421 -516.72421 -134.8899 -164.77794 -18.866115 -221.02563 -516.72421 0 405500 -516.72437 -516.72437 16.990213 72.232955 -29.977994 8.7156781 -516.72437 0 405600 -516.7244 -516.7244 -0.3086224 -3.8761642 0.74319834 2.2070987 -516.7244 0 405700 -516.7244 -516.7244 -0.19628032 0.1529489 -0.45609617 -0.28569369 -516.7244 0 405800 -516.7244 -516.7244 -0.14669611 -0.30978934 -0.22596678 0.09566779 -516.7244 0 405889 -516.7244 -516.7244 0.089119101 0.11717211 0.062552431 0.08763276 -516.7244 0 Loop time of 0.185158 on 1 procs for 409 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 = -516.724209219 -516.724403865 -516.724403865 Force two-norm initial, final = 0.225573 0.000127289 Force max component initial, final = 0.175706 9.31406e-05 Final line search alpha, max atom move = 1 9.31406e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14107 | 0.14107 | 0.14107 | 0.0 | 76.19 Neigh | 0.012416 | 0.012416 | 0.012416 | 0.0 | 6.71 Comm | 0.0081367 | 0.0081367 | 0.0081367 | 0.0 | 4.39 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.17 Other | | 0.02316 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 405889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405889 -516.7232 -516.7232 -259.79727 -434.87227 -82.706213 -261.81334 -516.7232 0 405900 -516.72341 -516.72341 -71.554175 -107.78661 -90.468537 -16.407375 -516.72341 0 406000 -516.72347 -516.72347 0.33817935 0.3874146 0.50819931 0.11892414 -516.72347 0 406100 -516.72348 -516.72348 -0.11815414 0.48414354 -0.63823406 -0.20037192 -516.72348 0 406127 -516.72348 -516.72348 -0.02228605 -0.032627114 -0.012085171 -0.022145867 -516.72348 0 Loop time of 0.11375 on 1 procs for 238 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 = -516.723195356 -516.723475102 -516.723475102 Force two-norm initial, final = 0.413263 4.94629e-05 Force max component initial, final = 0.345665 2.59329e-05 Final line search alpha, max atom move = 1 2.59329e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088073 | 0.088073 | 0.088073 | 0.0 | 77.43 Neigh | 0.0057178 | 0.0057178 | 0.0057178 | 0.0 | 5.03 Comm | 0.0049634 | 0.0049634 | 0.0049634 | 0.0 | 4.36 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.04 Modify | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.18 Other | | 0.01474 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 406127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406127 -516.70982 -516.70982 -321.54312 -580.39344 -171.69293 -212.54299 -516.70982 0 406200 -516.71002 -516.71002 -1.6740118 -1.2496285 -0.50969907 -3.2627077 -516.71002 0 406300 -516.71003 -516.71003 -0.047208089 -0.11357561 -0.055768438 0.02771978 -516.71003 0 406400 -516.71003 -516.71003 -0.0044270955 -0.0064849651 0.0095249794 -0.016321301 -516.71003 0 406462 -516.71003 -516.71003 -0.00095265485 -0.0014053792 -0.0014702584 1.7672972e-05 -516.71003 0 Loop time of 0.157064 on 1 procs for 335 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.709823064 -516.710026475 -516.710026475 Force two-norm initial, final = 0.512036 3.03442e-06 Force max component initial, final = 0.461251 1.1682e-06 Final line search alpha, max atom move = 1 1.1682e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12522 | 0.12522 | 0.12522 | 0.0 | 79.72 Neigh | 0.0071995 | 0.0071995 | 0.0071995 | 0.0 | 4.58 Comm | 0.0060444 | 0.0060444 | 0.0060444 | 0.0 | 3.85 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.03 Modify | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.18 Other | | 0.01828 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406462 -516.67975 -516.67975 -431.76383 -874.68264 -265.39033 -155.21854 -516.67975 0 406500 -516.67993 -516.67993 -3.4907126 -2.071093 -2.310498 -6.0905467 -516.67993 0 406600 -516.67994 -516.67994 -3.6339158 -5.2237251 -1.7247809 -3.9532416 -516.67994 0 406700 -516.67994 -516.67994 0.017451086 0.0070846515 0.02612925 0.019139356 -516.67994 0 406800 -516.67994 -516.67994 5.7845775e-05 0.00041728985 -0.00028007329 3.6320757e-05 -516.67994 0 406844 -516.67994 -516.67994 -0.00042487779 -0.00054641129 -0.0013139161 0.00058569406 -516.67994 0 Loop time of 0.183821 on 1 procs for 382 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.679753803 -516.679936392 -516.679936392 Force two-norm initial, final = 0.737478 1.24998e-06 Force max component initial, final = 0.694985 1.04371e-06 Final line search alpha, max atom move = 1 1.04371e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1446 | 0.1446 | 0.1446 | 0.0 | 78.66 Neigh | 0.010132 | 0.010132 | 0.010132 | 0.0 | 5.51 Comm | 0.0073001 | 0.0073001 | 0.0073001 | 0.0 | 3.97 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.17 Other | | 0.02142 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 406844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406844 -516.63359 -516.63359 -404.32171 -915.75883 -318.6944 21.488098 -516.63359 0 406900 -516.63371 -516.63371 1.6838802 1.2416894 -0.98634467 4.796296 -516.63371 0 407000 -516.63371 -516.63371 0.019710428 0.044290869 0.046606958 -0.031766544 -516.63371 0 407100 -516.63371 -516.63371 0.0024649101 0.0241714 -0.0052732224 -0.011503448 -516.63371 0 407200 -516.63371 -516.63371 -0.0053047547 0.082099658 -0.014026562 -0.083987361 -516.63371 0 407300 -516.63371 -516.63371 -0.0003222563 -0.00042531774 -0.00015457199 -0.00038687916 -516.63371 0 407400 -516.63371 -516.63371 -4.4878995e-05 -7.9985572e-05 -2.8358497e-05 -2.6292917e-05 -516.63371 0 407500 -516.63371 -516.63371 -9.9053262e-07 -4.7789649e-07 -1.7952727e-06 -6.984287e-07 -516.63371 0 407600 -516.63371 -516.63371 2.3031529e-07 1.968674e-07 1.9898623e-07 2.9509225e-07 -516.63371 0 407660 -516.63371 -516.63371 -1.0931954e-08 -1.3900854e-08 -2.020876e-08 1.3137508e-09 -516.63371 0 Loop time of 0.38402 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.633592585 -516.633705545 -516.633705545 Force two-norm initial, final = 0.770468 1.96645e-11 Force max component initial, final = 0.727433 1.60496e-11 Final line search alpha, max atom move = 1 1.60496e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32071 | 0.32071 | 0.32071 | 0.0 | 83.51 Neigh | 0.002774 | 0.002774 | 0.002774 | 0.0 | 0.72 Comm | 0.01406 | 0.01406 | 0.01406 | 0.0 | 3.66 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.03 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.17 Other | | 0.04569 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 407660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407660 -516.58026 -516.58026 -230.04336 -629.60319 -347.72269 287.1958 -516.58026 0 407700 -516.58075 -516.58075 9.2719574 -22.603228 31.033146 19.385954 -516.58075 0 407800 -516.58079 -516.58079 0.067690116 1.26853 -0.7874452 -0.27801445 -516.58079 0 407900 -516.58079 -516.58079 -0.71238154 -0.97499255 -0.86832503 -0.29382705 -516.58079 0 408000 -516.58079 -516.58079 -0.22520979 -0.18947429 -0.23481447 -0.2513406 -516.58079 0 408100 -516.58079 -516.58079 -0.0030775785 -0.0048604526 -0.0016344201 -0.0027378629 -516.58079 0 408200 -516.58079 -516.58079 -1.4058733e-05 -1.3016216e-05 -6.2202026e-06 -2.2939781e-05 -516.58079 0 408300 -516.58079 -516.58079 -1.1616177e-06 4.2606656e-06 -4.3697964e-07 -7.3085391e-06 -516.58079 0 408311 -516.58079 -516.58079 6.3055509e-06 2.9035509e-06 6.1560556e-06 9.8570463e-06 -516.58079 0 Loop time of 0.309913 on 1 procs for 651 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 = -516.580263426 -516.580789355 -516.580789355 Force two-norm initial, final = 0.619971 9.55747e-09 Force max component initial, final = 0.500021 7.82649e-09 Final line search alpha, max atom move = 1 7.82649e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25179 | 0.25179 | 0.25179 | 0.0 | 81.25 Neigh | 0.013418 | 0.013418 | 0.013418 | 0.0 | 4.33 Comm | 0.011402 | 0.011402 | 0.011402 | 0.0 | 3.68 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.15 Other | | 0.03274 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 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 : 408311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408311 -516.53053 -516.53053 -130.56893 -483.66791 -378.69948 470.6606 -516.53053 0 408400 -516.53186 -516.53186 9.2050664 12.934431 7.0114206 7.6693476 -516.53186 0 408500 -516.5319 -516.5319 0.17598357 -0.36744777 0.59341064 0.30198784 -516.5319 0 408600 -516.5319 -516.5319 -0.088163683 -0.06408321 -0.48188648 0.28147864 -516.5319 0 408700 -516.5319 -516.5319 0.3898668 0.062656012 0.81620917 0.29073522 -516.5319 0 408800 -516.5319 -516.5319 0.00070741606 0.00054460427 0.00048888848 0.0010887554 -516.5319 0 408900 -516.5319 -516.5319 8.1841941e-05 8.2789624e-05 0.0001149354 4.78008e-05 -516.5319 0 409000 -516.5319 -516.5319 1.7781044e-07 8.7722086e-07 3.1587005e-07 -6.5965959e-07 -516.5319 0 409074 -516.5319 -516.5319 1.1877986e-08 8.7712056e-09 5.8901863e-09 2.0972566e-08 -516.5319 0 Loop time of 0.365181 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 = -516.530529578 -516.531902412 -516.531902412 Force two-norm initial, final = 0.627124 3.70119e-11 Force max component initial, final = 0.38411 1.66525e-11 Final line search alpha, max atom move = 1 1.66525e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29733 | 0.29733 | 0.29733 | 0.0 | 81.42 Neigh | 0.014729 | 0.014729 | 0.014729 | 0.0 | 4.03 Comm | 0.013491 | 0.013491 | 0.013491 | 0.0 | 3.69 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.03 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.16 Other | | 0.03894 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 409074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409074 -516.49521 -516.49521 -0.67538792 -261.51211 -402.25411 661.74005 -516.49521 0 409100 -516.4976 -516.4976 -7.3067783 -98.471371 127.46712 -50.916084 -516.4976 0 409200 -516.49816 -516.49816 18.732627 -83.746617 92.513096 47.431401 -516.49816 0 409300 -516.49818 -516.49818 0.48720386 0.69169951 -0.25637791 1.02629 -516.49818 0 409400 -516.49818 -516.49818 0.010717324 0.054136533 0.042818699 -0.06480326 -516.49818 0 409500 -516.49818 -516.49818 0.0013217488 0.00050062073 0.0011853321 0.0022792935 -516.49818 0 409600 -516.49818 -516.49818 -6.9893477e-07 -1.7743321e-06 -4.6964896e-07 1.4717679e-07 -516.49818 0 409700 -516.49818 -516.49818 -3.4751724e-08 1.0080389e-07 -1.2036041e-07 -8.4698659e-08 -516.49818 0 409800 -516.49818 -516.49818 5.689448e-09 1.5819537e-08 1.7777378e-09 -5.2893044e-10 -516.49818 0 409822 -516.49818 -516.49818 -1.343627e-08 2.9743797e-08 -3.7597679e-08 -3.2454928e-08 -516.49818 0 Loop time of 0.373469 on 1 procs for 748 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 = -516.495206622 -516.498178347 -516.498178347 Force two-norm initial, final = 0.671765 4.65467e-11 Force max component initial, final = 0.525588 2.9874e-11 Final line search alpha, max atom move = 1 2.9874e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29379 | 0.29379 | 0.29379 | 0.0 | 78.66 Neigh | 0.025558 | 0.025558 | 0.025558 | 0.0 | 6.84 Comm | 0.014182 | 0.014182 | 0.014182 | 0.0 | 3.80 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.03 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.16 Other | | 0.03925 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 409822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409822 -516.48573 -516.48573 57.09781 -71.82013 -410.58124 653.6948 -516.48573 0 409900 -516.48818 -516.48818 -22.902905 14.35045 -29.348029 -53.711136 -516.48818 0 410000 -516.48826 -516.48826 -5.9498405 -2.6768162 -9.9161342 -5.2565712 -516.48826 0 410100 -516.48826 -516.48826 0.49687395 0.67591109 0.24485594 0.56985481 -516.48826 0 410200 -516.48826 -516.48826 -0.84838506 -0.67700842 -0.68693174 -1.181215 -516.48826 0 410300 -516.48826 -516.48826 0.024690714 0.03296764 -0.0251412 0.066245703 -516.48826 0 410400 -516.48826 -516.48826 0.0036787186 0.024049352 -0.032494431 0.019481234 -516.48826 0 410500 -516.48826 -516.48826 -0.00035268265 -3.7365435e-05 -0.0011539674 0.00013328486 -516.48826 0 410600 -516.48826 -516.48826 -4.8785825e-08 -4.3972841e-08 -5.384357e-08 -4.8541063e-08 -516.48826 0 410621 -516.48826 -516.48826 7.1424425e-08 1.8685615e-07 1.8214449e-08 9.2026734e-09 -516.48826 0 Loop time of 0.389391 on 1 procs for 799 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.485726597 -516.488264846 -516.488264846 Force two-norm initial, final = 0.638582 2.00019e-10 Force max component initial, final = 0.519368 1.48499e-10 Final line search alpha, max atom move = 1 1.48499e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31522 | 0.31522 | 0.31522 | 0.0 | 80.95 Neigh | 0.017535 | 0.017535 | 0.017535 | 0.0 | 4.50 Comm | 0.014439 | 0.014439 | 0.014439 | 0.0 | 3.71 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.16 Other | | 0.04144 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410621 -516.49312 -516.49312 -5.3422653 -47.987066 -356.15898 388.11925 -516.49312 0 410700 -516.49391 -516.49391 3.1432822 -3.1275097 -1.3768881 13.934245 -516.49391 0 410800 -516.49393 -516.49393 -2.0198974 0.69113664 -3.8761574 -2.8746714 -516.49393 0 410900 -516.49393 -516.49393 0.49839583 1.6260267 -1.2547025 1.1238632 -516.49393 0 411000 -516.49393 -516.49393 -0.07585846 -0.29661154 -0.24490306 0.31393922 -516.49393 0 411100 -516.49393 -516.49393 -0.0089716709 -0.010495585 -0.0083423721 -0.008077055 -516.49393 0 411200 -516.49393 -516.49393 -0.00085257792 -0.0013469011 -0.00039316632 -0.00081766638 -516.49393 0 411216 -516.49393 -516.49393 -0.00020390324 -0.00062724064 0.00079181946 -0.00077628854 -516.49393 0 Loop time of 0.316337 on 1 procs for 595 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 = -516.493122052 -516.493930994 -516.493930994 Force two-norm initial, final = 0.432086 1.08286e-06 Force max component initial, final = 0.308453 6.29427e-07 Final line search alpha, max atom move = 1 6.29427e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25045 | 0.25045 | 0.25045 | 0.0 | 79.17 Neigh | 0.018185 | 0.018185 | 0.018185 | 0.0 | 5.75 Comm | 0.011958 | 0.011958 | 0.011958 | 0.0 | 3.78 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.19 Other | | 0.03505 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 411216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411216 -516.50618 -516.50618 -1.6840261 -16.269981 -203.341 214.55891 -516.50618 0 411300 -516.5064 -516.5064 -2.9881483 -5.1160929 0.13429653 -3.9826486 -516.5064 0 411400 -516.5064 -516.5064 0.2170431 -0.27596292 0.18156891 0.7455233 -516.5064 0 411500 -516.5064 -516.5064 0.077763621 0.08059309 -0.092696701 0.24539447 -516.5064 0 411600 -516.5064 -516.5064 0.0056364496 0.0057560926 0.0063340465 0.0048192096 -516.5064 0 411700 -516.5064 -516.5064 3.9776404e-06 2.8701819e-06 1.690333e-06 7.3724063e-06 -516.5064 0 411744 -516.5064 -516.5064 1.0999047e-06 -2.6626045e-06 -3.1314042e-06 9.0937229e-06 -516.5064 0 Loop time of 0.250419 on 1 procs for 528 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.50617798 -516.50640478 -516.50640478 Force two-norm initial, final = 0.241753 7.95947e-09 Force max component initial, final = 0.170539 7.22765e-09 Final line search alpha, max atom move = 1 7.22765e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20543 | 0.20543 | 0.20543 | 0.0 | 82.03 Neigh | 0.0089128 | 0.0089128 | 0.0089128 | 0.0 | 3.56 Comm | 0.0090632 | 0.0090632 | 0.0090632 | 0.0 | 3.62 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.15 Other | | 0.02659 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 411744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411744 -516.5176 -516.5176 -9.4312085 -9.3894838 -89.85321 70.949068 -516.5176 0 411800 -516.51762 -516.51762 -0.071293633 0.64682125 -1.4656967 0.60499456 -516.51762 0 411900 -516.51762 -516.51762 -0.063441161 0.016507269 -0.14455921 -0.062271545 -516.51762 0 412000 -516.51762 -516.51762 0.006476551 0.010278553 0.015320381 -0.0061692805 -516.51762 0 412008 -516.51762 -516.51762 0.0063459893 0.0087144764 0.0053261175 0.0049973741 -516.51762 0 Loop time of 0.124654 on 1 procs for 264 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 = -516.517597347 -516.517620596 -516.517620596 Force two-norm initial, final = 0.0931969 9.16413e-06 Force max component initial, final = 0.0714225 6.92702e-06 Final line search alpha, max atom move = 1 6.92702e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1028 | 0.1028 | 0.1028 | 0.0 | 82.47 Neigh | 0.0039485 | 0.0039485 | 0.0039485 | 0.0 | 3.17 Comm | 0.0044374 | 0.0044374 | 0.0044374 | 0.0 | 3.56 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.03 Modify | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.15 Other | | 0.01324 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 412008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412008 -516.51819 -516.51819 -1.8010471 -1.8206146 -3.7083671 0.12584028 -516.51819 0 412046 -516.51819 -516.51819 -0.0032386124 0.00073893396 -0.007681298 -0.0027734731 -516.51819 0 Loop time of 0.0173328 on 1 procs for 38 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 = -516.518185847 -516.518185849 -516.518185849 Force two-norm initial, final = 0.00328614 7.01491e-06 Force max component initial, final = 0.00294773 6.10577e-06 Final line search alpha, max atom move = 1 6.10577e-06 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014692 | 0.014692 | 0.014692 | 0.0 | 84.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.13 Other | | 0.001997 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412046 -516.50748 -516.50748 15.072953 15.831373 83.336686 -53.949198 -516.50748 0 412100 -516.50749 -516.50749 1.8993222 -0.064564472 6.4021018 -0.63957082 -516.50749 0 412200 -516.50749 -516.50749 -0.034103205 0.026686722 -0.05689466 -0.072101678 -516.50749 0 412300 -516.50749 -516.50749 -0.067296488 -0.28133565 0.023665109 0.055781076 -516.50749 0 412384 -516.50749 -516.50749 -0.0018293228 -0.0042777475 -0.0022792253 0.0010690044 -516.50749 0 Loop time of 0.157235 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 = -516.507479226 -516.507494518 -516.507494518 Force two-norm initial, final = 0.0811879 6.66798e-06 Force max component initial, final = 0.0662432 3.4003e-06 Final line search alpha, max atom move = 1 3.4003e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13142 | 0.13142 | 0.13142 | 0.0 | 83.58 Neigh | 0.0029109 | 0.0029109 | 0.0029109 | 0.0 | 1.85 Comm | 0.0055401 | 0.0055401 | 0.0055401 | 0.0 | 3.52 Output | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.03 Modify | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.15 Other | | 0.01709 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 412384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412384 -516.49462 -516.49462 11.464098 29.200998 186.9766 -181.7853 -516.49462 0 412400 -516.49477 -516.49477 2.5482625 12.865987 25.672449 -30.893648 -516.49477 0 412500 -516.4948 -516.4948 1.8385457 1.2883354 -2.3115579 6.5388596 -516.4948 0 412600 -516.4948 -516.4948 -0.64617433 -0.54451387 -1.1150037 -0.27900543 -516.4948 0 412700 -516.4948 -516.4948 -0.018003466 -0.031233698 -0.020726224 -0.002050475 -516.4948 0 412785 -516.4948 -516.4948 -0.0012631499 -0.0015013733 -0.0010900056 -0.0011980708 -516.4948 0 Loop time of 0.195112 on 1 procs for 401 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.49462039 -516.494800342 -516.494800342 Force two-norm initial, final = 0.213833 1.7648e-06 Force max component initial, final = 0.148624 1.19336e-06 Final line search alpha, max atom move = 1 1.19336e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15466 | 0.15466 | 0.15466 | 0.0 | 79.27 Neigh | 0.012169 | 0.012169 | 0.012169 | 0.0 | 6.24 Comm | 0.0074468 | 0.0074468 | 0.0074468 | 0.0 | 3.82 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.03 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.15 Other | | 0.02049 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 412785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412785 -516.48762 -516.48762 23.862036 70.445394 332.49388 -331.35317 -516.48762 0 412800 -516.48808 -516.48808 45.77966 39.681377 83.07651 14.581093 -516.48808 0 412900 -516.48827 -516.48827 -14.460537 -37.029231 -6.9934387 0.64105893 -516.48827 0 413000 -516.48828 -516.48828 0.35875979 1.3732038 -0.19921413 -0.097710289 -516.48828 0 413100 -516.48828 -516.48828 -0.57517837 0.40647829 -0.98882386 -1.1431895 -516.48828 0 413200 -516.48828 -516.48828 0.017761631 -0.056884737 0.014511154 0.095658477 -516.48828 0 413300 -516.48828 -516.48828 -0.0025564299 -0.0023254029 -0.0043158853 -0.0010280016 -516.48828 0 413400 -516.48828 -516.48828 0.00016891019 0.00028441322 0.00016435198 5.7965368e-05 -516.48828 0 413500 -516.48828 -516.48828 -4.3712989e-07 -1.5453155e-06 -1.0422617e-06 1.2761875e-06 -516.48828 0 413600 -516.48828 -516.48828 6.7423518e-09 2.3057499e-09 5.5049943e-09 1.2416311e-08 -516.48828 0 413659 -516.48828 -516.48828 -1.0072757e-08 -7.1531933e-09 -4.5942449e-09 -1.8470833e-08 -516.48828 0 Loop time of 0.411081 on 1 procs for 874 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.487623088 -516.48828413 -516.48828413 Force two-norm initial, final = 0.386793 1.78995e-11 Force max component initial, final = 0.264279 1.46826e-11 Final line search alpha, max atom move = 1 1.46826e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33695 | 0.33695 | 0.33695 | 0.0 | 81.97 Neigh | 0.014089 | 0.014089 | 0.014089 | 0.0 | 3.43 Comm | 0.015122 | 0.015122 | 0.015122 | 0.0 | 3.68 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.15 Other | | 0.04418 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 413659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413659 -516.49454 -516.49454 0.96482418 120.96116 414.97987 -533.04656 -516.49454 0 413700 -516.49625 -516.49625 25.137933 -19.581081 31.483986 63.510893 -516.49625 0 413800 -516.4965 -516.4965 -3.9635129 -13.885964 14.257588 -12.262163 -516.4965 0 413900 -516.4965 -516.4965 -0.1219386 -0.19844272 -0.10406162 -0.063311444 -516.4965 0 414000 -516.4965 -516.4965 0.14990728 0.10474554 -0.008040268 0.35301656 -516.4965 0 414100 -516.4965 -516.4965 0.14815879 0.48132257 0.23380055 -0.27064676 -516.4965 0 414200 -516.4965 -516.4965 0.022179031 -0.058759044 0.059746217 0.065549919 -516.4965 0 414300 -516.4965 -516.4965 0.01175646 0.013827468 0.0070330062 0.014408907 -516.4965 0 414400 -516.4965 -516.4965 -0.00067169284 0.0040043518 0.0079337747 -0.013953205 -516.4965 0 414500 -516.4965 -516.4965 -7.320856e-07 8.2150894e-07 -2.6933771e-06 -3.2438859e-07 -516.4965 0 414600 -516.4965 -516.4965 -1.3060767e-08 -8.2614044e-09 -1.8917072e-08 -1.2003823e-08 -516.4965 0 414638 -516.4965 -516.4965 -7.2112341e-09 1.7993368e-09 2.724437e-09 -2.6157476e-08 -516.4965 0 Loop time of 0.472668 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.494536847 -516.496499135 -516.496499135 Force two-norm initial, final = 0.562277 2.12269e-11 Force max component initial, final = 0.423638 2.07905e-11 Final line search alpha, max atom move = 1 2.07905e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38082 | 0.38082 | 0.38082 | 0.0 | 80.57 Neigh | 0.022704 | 0.022704 | 0.022704 | 0.0 | 4.80 Comm | 0.017844 | 0.017844 | 0.017844 | 0.0 | 3.78 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.16 Other | | 0.0504 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414638 -516.52494 -516.52494 -54.542027 174.71811 382.5134 -720.85759 -516.52494 0 414700 -516.52801 -516.52801 -96.215852 -76.3309 -68.413866 -143.90279 -516.52801 0 414800 -516.52816 -516.52816 -5.1577124 -4.9570246 -2.6218418 -7.8942708 -516.52816 0 414900 -516.52816 -516.52816 0.87255493 1.9111804 0.019421569 0.68706281 -516.52816 0 415000 -516.52816 -516.52816 0.026438458 0.067954927 -0.01761639 0.028976836 -516.52816 0 415100 -516.52816 -516.52816 -0.0055440496 -0.027676618 -0.0039299192 0.014974389 -516.52816 0 415200 -516.52816 -516.52816 -0.0047495929 -0.0066179006 -0.0047231989 -0.0029076792 -516.52816 0 415300 -516.52816 -516.52816 -0.00021627885 0.0001967057 -0.0012576679 0.00041212568 -516.52816 0 415400 -516.52816 -516.52816 -5.1534238e-06 -7.3667975e-05 -8.2988472e-05 0.00014119618 -516.52816 0 415434 -516.52816 -516.52816 -1.3431925e-06 -1.8511451e-06 -1.1027118e-06 -1.0757206e-06 -516.52816 0 Loop time of 0.411295 on 1 procs for 796 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.524941082 -516.528159104 -516.528159104 Force two-norm initial, final = 0.688999 2.13017e-09 Force max component initial, final = 0.57275 1.47033e-09 Final line search alpha, max atom move = 1 1.47033e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32929 | 0.32929 | 0.32929 | 0.0 | 80.06 Neigh | 0.020034 | 0.020034 | 0.020034 | 0.0 | 4.87 Comm | 0.015536 | 0.015536 | 0.015536 | 0.0 | 3.78 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.16 Other | | 0.04565 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 415434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415434 -516.57428 -516.57428 96.841201 424.61845 364.48124 -498.57609 -516.57428 0 415500 -516.57561 -516.57561 6.4939876 50.241803 -1.1436042 -29.616237 -516.57561 0 415600 -516.57567 -516.57567 -6.5354515 -9.2286073 -4.035421 -6.3423262 -516.57567 0 415700 -516.57568 -516.57568 1.3627916 2.2736583 0.34930819 1.4654082 -516.57568 0 415800 -516.57568 -516.57568 -0.057047301 0.27417543 -0.57318022 0.12786289 -516.57568 0 415900 -516.57568 -516.57568 -0.017178458 -0.016916421 -0.014193527 -0.020425425 -516.57568 0 415912 -516.57568 -516.57568 -0.0010157808 -0.0014398903 -0.00071272092 -0.00089473136 -516.57568 0 Loop time of 0.27663 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.574281384 -516.575675658 -516.575675658 Force two-norm initial, final = 0.610539 1.73348e-06 Force max component initial, final = 0.396017 1.14346e-06 Final line search alpha, max atom move = 1 1.14346e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21029 | 0.21029 | 0.21029 | 0.0 | 76.02 Neigh | 0.023912 | 0.023912 | 0.023912 | 0.0 | 8.64 Comm | 0.010997 | 0.010997 | 0.010997 | 0.0 | 3.98 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.16 Other | | 0.0309 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 415912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415912 -516.6275 -516.6275 201.81351 584.22823 333.65721 -312.4449 -516.6275 0 416000 -516.62804 -516.62804 -21.196306 -55.233507 -4.8963064 -3.4591035 -516.62804 0 416100 -516.62805 -516.62805 -0.26822315 -0.2118837 -0.30278626 -0.2899995 -516.62805 0 416200 -516.62805 -516.62805 -0.32219947 0.063084604 -0.8174477 -0.21223533 -516.62805 0 416300 -516.62805 -516.62805 0.11424659 0.10776531 0.096122004 0.13885246 -516.62805 0 416400 -516.62805 -516.62805 -0.00045761538 -0.0019874623 -0.00014604987 0.00076066599 -516.62805 0 416500 -516.62805 -516.62805 -5.0924029e-05 -5.3676939e-05 -5.0453322e-05 -4.8641827e-05 -516.62805 0 416600 -516.62805 -516.62805 -5.9418607e-07 -1.4000846e-06 1.8902315e-06 -2.2727052e-06 -516.62805 0 416700 -516.62805 -516.62805 5.540206e-08 9.117206e-08 -6.0080887e-09 8.1042208e-08 -516.62805 0 416719 -516.62805 -516.62805 -2.9047979e-09 -5.7777239e-09 -2.9340139e-09 -2.6558464e-12 -516.62805 0 Loop time of 0.386595 on 1 procs for 807 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 = -516.62749969 -516.628049122 -516.628049122 Force two-norm initial, final = 0.595628 2.36938e-11 Force max component initial, final = 0.464009 6.86412e-12 Final line search alpha, max atom move = 1 6.86412e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31708 | 0.31708 | 0.31708 | 0.0 | 82.02 Neigh | 0.009222 | 0.009222 | 0.009222 | 0.0 | 2.39 Comm | 0.014331 | 0.014331 | 0.014331 | 0.0 | 3.71 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.18 Other | | 0.04515 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 416719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416719 -516.67506 -516.67506 375.19641 870.79099 311.82419 -57.025948 -516.67506 0 416800 -516.67517 -516.67517 0.90278218 1.1590606 0.63131462 0.91797128 -516.67517 0 416900 -516.67517 -516.67517 -0.028452281 0.0035378812 -0.035277653 -0.053617071 -516.67517 0 417000 -516.67517 -516.67517 -0.036247905 0.00075920744 -0.05207423 -0.057428693 -516.67517 0 417100 -516.67517 -516.67517 -0.012296022 -0.0053655174 -0.016105539 -0.01541701 -516.67517 0 417200 -516.67517 -516.67517 -0.00034316478 -0.00037344961 -0.0005063739 -0.00014967084 -516.67517 0 417213 -516.67517 -516.67517 0.00010213027 0.00010570061 -0.00010524841 0.00030593861 -516.67517 0 Loop time of 0.237635 on 1 procs for 494 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 = -516.675056103 -516.675174155 -516.675174155 Force two-norm initial, final = 0.736273 3.52078e-07 Force max component initial, final = 0.691632 2.43064e-07 Final line search alpha, max atom move = 1 2.43064e-07 Iterations, force evaluations = 494 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19794 | 0.19794 | 0.19794 | 0.0 | 83.30 Neigh | 0.0015988 | 0.0015988 | 0.0015988 | 0.0 | 0.67 Comm | 0.0087655 | 0.0087655 | 0.0087655 | 0.0 | 3.69 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.18 Other | | 0.02883 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 417213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417213 -516.70679 -516.70679 426.72644 894.07921 268.88809 117.21202 -516.70679 0 417300 -516.70695 -516.70695 0.81092386 0.92233017 6.3847712 -4.8743298 -516.70695 0 417400 -516.70695 -516.70695 -0.12663985 -0.32415874 0.049788176 -0.10554899 -516.70695 0 417500 -516.70695 -516.70695 -0.048296099 0.058781675 -0.041186946 -0.16248303 -516.70695 0 417600 -516.70695 -516.70695 -0.011565614 -0.0080151252 -0.0003006978 -0.026381018 -516.70695 0 417700 -516.70695 -516.70695 -0.00013944309 -0.0011694098 2.7320697e-05 0.00072375981 -516.70695 0 417709 -516.70695 -516.70695 2.8801031e-05 -4.9878664e-05 2.7161593e-05 0.00010912016 -516.70695 0 Loop time of 0.231486 on 1 procs for 496 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.706794245 -516.706948297 -516.706948297 Force two-norm initial, final = 0.748129 2.90445e-07 Force max component initial, final = 0.710264 8.67105e-08 Final line search alpha, max atom move = 1 8.67105e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19119 | 0.19119 | 0.19119 | 0.0 | 82.59 Neigh | 0.0026116 | 0.0026116 | 0.0026116 | 0.0 | 1.13 Comm | 0.0087166 | 0.0087166 | 0.0087166 | 0.0 | 3.77 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.18 Other | | 0.02848 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417709 -516.72193 -516.72193 312.51721 602.3838 181.76622 153.4016 -516.72193 0 417800 -516.72208 -516.72208 3.5417728 6.4555723 -2.3299216 6.4996677 -516.72208 0 417900 -516.72208 -516.72208 0.39444342 0.71734997 -0.1133095 0.57928978 -516.72208 0 418000 -516.72208 -516.72208 0.11962551 0.0013037812 0.16519463 0.19237811 -516.72208 0 418100 -516.72208 -516.72208 0.038057727 0.057225495 0.12970541 -0.07275772 -516.72208 0 418200 -516.72208 -516.72208 0.0012434115 0.0014982972 0.001341581 0.00089035629 -516.72208 0 418300 -516.72208 -516.72208 2.2464675e-05 4.8580616e-05 -6.4398828e-05 8.3212238e-05 -516.72208 0 418400 -516.72208 -516.72208 7.1359938e-06 -8.470088e-07 5.01284e-06 1.724215e-05 -516.72208 0 418500 -516.72208 -516.72208 -1.0895284e-08 -1.8447669e-08 -1.6040859e-08 1.8026772e-09 -516.72208 0 418506 -516.72208 -516.72208 -6.7715239e-09 -4.5665867e-09 2.8864547e-09 -1.863444e-08 -516.72208 0 Loop time of 0.35711 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 = -516.721930624 -516.722083437 -516.722083437 Force two-norm initial, final = 0.516465 4.33472e-11 Force max component initial, final = 0.478656 1.48098e-11 Final line search alpha, max atom move = 1 1.48098e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28452 | 0.28452 | 0.28452 | 0.0 | 79.67 Neigh | 0.0072739 | 0.0072739 | 0.0072739 | 0.0 | 2.04 Comm | 0.015396 | 0.015396 | 0.015396 | 0.0 | 4.31 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.04 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.20 Other | | 0.04909 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 418506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418506 -516.72395 -516.72395 228.16739 426.86309 81.217095 176.42199 -516.72395 0 418600 -516.72414 -516.72414 -0.59921735 -0.59957495 -0.12247949 -1.0755976 -516.72414 0 418700 -516.72414 -516.72414 -0.10288328 -0.19065464 -0.20997667 0.091981456 -516.72414 0 418800 -516.72414 -516.72414 -0.094699525 -0.016600823 -0.011772313 -0.25572544 -516.72414 0 418900 -516.72414 -516.72414 -0.011908725 -0.026166868 0.061289175 -0.070848482 -516.72414 0 419000 -516.72414 -516.72414 -0.12874292 -0.23949937 -0.062351268 -0.08437812 -516.72414 0 419100 -516.72414 -516.72414 -0.050453333 -0.080519419 0.059214188 -0.13005477 -516.72414 0 419200 -516.72414 -516.72414 -0.013052198 -0.016330091 0.0020531783 -0.02487968 -516.72414 0 419300 -516.72414 -516.72414 -8.2764946e-05 -7.8341567e-05 -6.5827502e-05 -0.00010412577 -516.72414 0 419389 -516.72414 -516.72414 -3.0888843e-06 -3.1864777e-06 -3.2868182e-06 -2.793357e-06 -516.72414 0 Loop time of 0.432485 on 1 procs for 883 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.723951753 -516.724137556 -516.724137556 Force two-norm initial, final = 0.376416 4.41909e-09 Force max component initial, final = 0.339252 2.61267e-09 Final line search alpha, max atom move = 1 2.61267e-09 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34039 | 0.34039 | 0.34039 | 0.0 | 78.71 Neigh | 0.006201 | 0.006201 | 0.006201 | 0.0 | 1.43 Comm | 0.017128 | 0.017128 | 0.017128 | 0.0 | 3.96 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.18 Other | | 0.06783 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 419389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419389 -516.72044 -516.72044 124.31214 196.01909 23.60252 153.31482 -516.72044 0 419400 -516.72055 -516.72055 -8.5469628 80.501537 -97.544 -8.5984254 -516.72055 0 419500 -516.72059 -516.72059 1.0226774 1.9489566 1.5475588 -0.42848319 -516.72059 0 419600 -516.72059 -516.72059 0.19385442 0.2219041 -0.25419926 0.61385841 -516.72059 0 419700 -516.72059 -516.72059 0.0089636186 0.014333269 0.023472971 -0.010915384 -516.72059 0 419800 -516.72059 -516.72059 0.00092493322 0.0023126423 -0.0036572844 0.0041194418 -516.72059 0 419900 -516.72059 -516.72059 9.4665514e-08 1.0376768e-06 -1.3641169e-06 6.1043666e-07 -516.72059 0 419938 -516.72059 -516.72059 1.5135388e-06 8.8207917e-07 -1.689845e-06 5.3483823e-06 -516.72059 0 Loop time of 0.233235 on 1 procs for 549 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.720444578 -516.720585652 -516.720585652 Force two-norm initial, final = 0.204515 4.53961e-09 Force max component initial, final = 0.155812 4.25156e-09 Final line search alpha, max atom move = 1 4.25156e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18488 | 0.18488 | 0.18488 | 0.0 | 79.27 Neigh | 0.006937 | 0.006937 | 0.006937 | 0.0 | 2.97 Comm | 0.0097737 | 0.0097737 | 0.0097737 | 0.0 | 4.19 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.04 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.18 Other | | 0.03111 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 419938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419938 -516.71199 -516.71199 -38.298674 -146.37397 -47.585645 79.063594 -516.71199 0 420000 -516.71204 -516.71204 2.3006182 1.679031 3.7386145 1.4842091 -516.71204 0 420100 -516.71204 -516.71204 -0.083069377 0.25173447 -0.19020195 -0.31074065 -516.71204 0 420200 -516.71204 -516.71204 -0.0013870752 -0.0015237897 -0.0010082292 -0.0016292067 -516.71204 0 420300 -516.71204 -516.71204 -4.8108935e-05 0.00013976855 8.3686023e-05 -0.00036778138 -516.71204 0 420357 -516.71204 -516.71204 3.5398511e-06 3.2375263e-06 3.4057935e-06 3.9762336e-06 -516.71204 0 Loop time of 0.189341 on 1 procs for 419 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 = -516.711986012 -516.712036126 -516.712036126 Force two-norm initial, final = 0.140713 4.91999e-09 Force max component initial, final = 0.116361 3.16079e-09 Final line search alpha, max atom move = 1 3.16079e-09 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14904 | 0.14904 | 0.14904 | 0.0 | 78.71 Neigh | 0.0044568 | 0.0044568 | 0.0044568 | 0.0 | 2.35 Comm | 0.0080779 | 0.0080779 | 0.0080779 | 0.0 | 4.27 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.19 Other | | 0.02735 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 420357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420357 -516.695 -516.695 -186.24815 -451.42781 -143.34017 36.02352 -516.695 0 420400 -516.69504 -516.69504 2.9531749 8.3294087 -0.91863075 1.4487467 -516.69504 0 420500 -516.69504 -516.69504 -0.0031905576 -0.033721201 -0.030087732 0.05423726 -516.69504 0 420600 -516.69504 -516.69504 -7.7567365e-06 -7.8220603e-06 -4.8271291e-05 3.2823142e-05 -516.69504 0 420697 -516.69504 -516.69504 8.8812967e-06 1.0042572e-05 8.5792665e-06 8.0220515e-06 -516.69504 0 Loop time of 0.137466 on 1 procs for 340 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 = -516.69499516 -516.695036904 -516.695036904 Force two-norm initial, final = 0.378013 1.22981e-08 Force max component initial, final = 0.358866 7.98389e-09 Final line search alpha, max atom move = 1 7.98389e-09 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11156 | 0.11156 | 0.11156 | 0.0 | 81.16 Neigh | 0.001873 | 0.001873 | 0.001873 | 0.0 | 1.36 Comm | 0.0055642 | 0.0055642 | 0.0055642 | 0.0 | 4.05 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.03 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.20 Other | | 0.01814 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420697 -516.6663 -516.6663 -353.69532 -770.48491 -290.57389 -0.027144498 -516.6663 0 420700 -516.66637 -516.66637 -6.614843 -12.109938 8.7357945 -16.470386 -516.66637 0 420800 -516.66638 -516.66638 0.0027978259 0.0032374043 0.0019564035 0.0031996698 -516.66638 0 420900 -516.66638 -516.66638 0.00021685356 0.00026115391 0.0001005075 0.00028889926 -516.66638 0 421000 -516.66638 -516.66638 3.0915823e-06 -1.6030224e-05 1.19758e-05 1.3329171e-05 -516.66638 0 421020 -516.66638 -516.66638 7.905802e-06 2.4581619e-05 5.6329738e-06 -6.4971869e-06 -516.66638 0 Loop time of 0.152557 on 1 procs for 323 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.666297501 -516.666375705 -516.666375705 Force two-norm initial, final = 0.654576 2.07801e-08 Force max component initial, final = 0.612447 1.95407e-08 Final line search alpha, max atom move = 1 1.95407e-08 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12615 | 0.12615 | 0.12615 | 0.0 | 82.69 Neigh | 0.0016451 | 0.0016451 | 0.0016451 | 0.0 | 1.08 Comm | 0.0057547 | 0.0057547 | 0.0057547 | 0.0 | 3.77 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.04 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.16 Other | | 0.0187 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 421020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421020 -516.62361 -516.62361 -458.12106 -1025.0406 -381.81164 32.489062 -516.62361 0 421100 -516.62376 -516.62376 0.20908113 0.16433749 0.067260314 0.39564559 -516.62376 0 421155 -516.62376 -516.62376 0.0088164734 -0.035993831 0.040413415 0.022029836 -516.62376 0 Loop time of 0.0758519 on 1 procs for 135 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.623614707 -516.623759911 -516.623759911 Force two-norm initial, final = 0.869781 5.37723e-05 Force max component initial, final = 0.814636 3.21109e-05 Final line search alpha, max atom move = 1 3.21109e-05 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061096 | 0.061096 | 0.061096 | 0.0 | 80.55 Neigh | 0.0029538 | 0.0029538 | 0.0029538 | 0.0 | 3.89 Comm | 0.0028567 | 0.0028567 | 0.0028567 | 0.0 | 3.77 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.03 Modify | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.16 Other | | 0.008803 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 421155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421155 -516.60777 -516.60777 128.81485 88.637681 -228.87752 526.68438 -516.60777 0 421200 -516.6089 -516.6089 10.668112 -30.063713 40.195247 21.872802 -516.6089 0 421300 -516.60896 -516.60896 -5.4712032 -7.5804584 -3.6609004 -5.172251 -516.60896 0 421400 -516.60896 -516.60896 -0.59789591 -0.9580256 -0.46506127 -0.37060087 -516.60896 0 421500 -516.60896 -516.60896 0.073479157 0.15426372 -0.20745919 0.27363294 -516.60896 0 421600 -516.60896 -516.60896 0.0056768458 0.0096039886 0.00046009905 0.0069664497 -516.60896 0 421637 -516.60896 -516.60896 -0.0035049679 -0.0093894516 0.0013175567 -0.0024430089 -516.60896 0 Loop time of 0.268786 on 1 procs for 482 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 = -516.607773016 -516.608964912 -516.608964912 Force two-norm initial, final = 0.481453 8.60597e-06 Force max component initial, final = 0.418475 7.46127e-06 Final line search alpha, max atom move = 1 7.46127e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21323 | 0.21323 | 0.21323 | 0.0 | 79.33 Neigh | 0.013795 | 0.013795 | 0.013795 | 0.0 | 5.13 Comm | 0.010385 | 0.010385 | 0.010385 | 0.0 | 3.86 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.03 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.15 Other | | 0.03089 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 421637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421637 -516.55866 -516.55866 -300.71252 -821.23655 -436.25593 355.35491 -516.55866 0 421700 -516.55933 -516.55933 19.835102 -1.2799264 20.153711 40.631523 -516.55933 0 421800 -516.55936 -516.55936 0.92800469 0.54882293 1.3905505 0.84464067 -516.55936 0 421900 -516.55936 -516.55936 -0.14418365 0.17245311 -0.41646001 -0.18854405 -516.55936 0 422000 -516.55936 -516.55936 0.0044477338 -0.31651245 0.14430604 0.18554961 -516.55936 0 422100 -516.55936 -516.55936 -0.0032833271 0.0041082552 -0.011081678 -0.0028765589 -516.55936 0 422200 -516.55936 -516.55936 -1.0601497e-05 -9.2355807e-05 4.3224092e-05 1.7327224e-05 -516.55936 0 422300 -516.55936 -516.55936 -5.97988e-07 2.9166907e-06 9.5048577e-07 -5.6611404e-06 -516.55936 0 422400 -516.55936 -516.55936 9.698881e-10 4.6662287e-09 -1.4542801e-09 -3.0228421e-10 -516.55936 0 422421 -516.55936 -516.55936 -3.9350525e-09 -2.1640811e-08 -3.6512298e-08 4.6347951e-08 -516.55936 0 Loop time of 0.460351 on 1 procs for 784 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.558655009 -516.559360721 -516.559360721 Force two-norm initial, final = 0.796768 5.01188e-11 Force max component initial, final = 0.652612 3.68197e-11 Final line search alpha, max atom move = 1 3.68197e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37812 | 0.37812 | 0.37812 | 0.0 | 82.14 Neigh | 0.016001 | 0.016001 | 0.016001 | 0.0 | 3.48 Comm | 0.015673 | 0.015673 | 0.015673 | 0.0 | 3.40 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.17 Other | | 0.04964 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 422421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422421 -516.51432 -516.51432 -163.1737 -607.95924 -449.92522 568.36336 -516.51432 0 422500 -516.516 -516.516 3.4625033 14.217222 6.5129128 -10.342625 -516.516 0 422600 -516.51603 -516.51603 -0.8701293 -1.9733402 -0.94492409 0.30787636 -516.51603 0 422700 -516.51603 -516.51603 0.028169536 0.22015473 0.076195238 -0.21184136 -516.51603 0 422800 -516.51603 -516.51603 0.01610188 0.0034700946 0.032735242 0.012100304 -516.51603 0 422900 -516.51603 -516.51603 0.0011271336 0.00091384546 0.0012801016 0.0011874538 -516.51603 0 423000 -516.51603 -516.51603 1.8341595e-06 1.600312e-05 -8.855171e-06 -1.6454706e-06 -516.51603 0 423100 -516.51603 -516.51603 -2.3125416e-07 8.8964641e-07 -2.3950287e-06 8.1161979e-07 -516.51603 0 423200 -516.51603 -516.51603 1.4540424e-08 1.4991758e-08 1.170556e-08 1.6923955e-08 -516.51603 0 423205 -516.51603 -516.51603 -1.1494488e-09 6.7636971e-09 -5.3255042e-09 -4.8865392e-09 -516.51603 0 Loop time of 0.463264 on 1 procs for 784 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 = -516.514322824 -516.516031217 -516.516031217 Force two-norm initial, final = 0.766323 1.49948e-11 Force max component initial, final = 0.483088 5.37571e-12 Final line search alpha, max atom move = 1 5.37571e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37115 | 0.37115 | 0.37115 | 0.0 | 80.12 Neigh | 0.018994 | 0.018994 | 0.018994 | 0.0 | 4.10 Comm | 0.01752 | 0.01752 | 0.01752 | 0.0 | 3.78 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.17 Other | | 0.05468 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 423205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423205 -516.48779 -516.48779 -25.741875 -391.79285 -429.75 744.31723 -516.48779 0 423300 -516.4907 -516.4907 -18.434964 -22.126458 -11.417325 -21.761109 -516.4907 0 423400 -516.49073 -516.49073 -1.0135273 -3.6631733 2.4045982 -1.7820067 -516.49073 0 423500 -516.49073 -516.49073 -0.047117549 -0.030925516 -0.076973826 -0.033453304 -516.49073 0 423600 -516.49073 -516.49073 0.010445476 0.013430713 0.0098138437 0.008091872 -516.49073 0 423700 -516.49073 -516.49073 -2.1714305e-05 -2.3535713e-05 -2.0993635e-05 -2.0613566e-05 -516.49073 0 423800 -516.49073 -516.49073 -1.1385922e-08 -1.0212297e-08 -2.6962233e-08 3.0167658e-09 -516.49073 0 423900 -516.49073 -516.49073 -1.9633264e-08 -1.8184574e-08 7.7513943e-09 -4.8466613e-08 -516.49073 0 423907 -516.49073 -516.49073 -8.1597847e-09 -6.9754643e-09 -8.4379627e-09 -9.065927e-09 -516.49073 0 Loop time of 0.40199 on 1 procs for 702 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 = -516.487793388 -516.490730439 -516.490730439 Force two-norm initial, final = 0.774711 1.52148e-11 Force max component initial, final = 0.591482 7.20311e-12 Final line search alpha, max atom move = 1 7.20311e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32084 | 0.32084 | 0.32084 | 0.0 | 79.81 Neigh | 0.018196 | 0.018196 | 0.018196 | 0.0 | 4.53 Comm | 0.015325 | 0.015325 | 0.015325 | 0.0 | 3.81 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.15 Other | | 0.04687 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 423907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423907 -516.48537 -516.48537 -2.7610904 -273.17801 -321.47467 586.36941 -516.48537 0 424000 -516.48699 -516.48699 -5.5110089 -7.1921515 -6.4156378 -2.9252373 -516.48699 0 424100 -516.48701 -516.48701 13.293799 8.2567292 3.1587068 28.46596 -516.48701 0 424200 -516.48701 -516.48701 0.071357749 -0.10317423 0.0316043 0.28564318 -516.48701 0 424300 -516.48701 -516.48701 0.0034211202 -0.057237823 0.11222159 -0.044720401 -516.48701 0 424400 -516.48701 -516.48701 -0.013124289 -0.03448021 0.095703161 -0.10059582 -516.48701 0 424500 -516.48701 -516.48701 -0.0021046599 -0.0025792595 -0.0020433701 -0.0016913502 -516.48701 0 424600 -516.48701 -516.48701 -0.0031423074 -0.0024104923 -0.0030303266 -0.0039861032 -516.48701 0 424700 -516.48701 -516.48701 -8.4295157e-07 -9.261728e-07 -8.3511214e-07 -7.6756977e-07 -516.48701 0 424800 -516.48701 -516.48701 3.5432957e-08 8.0093874e-09 5.8195313e-08 4.009417e-08 -516.48701 0 424815 -516.48701 -516.48701 6.6622992e-09 7.0548088e-10 1.1480627e-08 7.8007892e-09 -516.48701 0 Loop time of 0.507279 on 1 procs for 908 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.485373488 -516.487008337 -516.487008337 Force two-norm initial, final = 0.593515 1.1262e-11 Force max component initial, final = 0.466072 9.12737e-12 Final line search alpha, max atom move = 1 9.12737e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41372 | 0.41372 | 0.41372 | 0.0 | 81.56 Neigh | 0.014342 | 0.014342 | 0.014342 | 0.0 | 2.83 Comm | 0.01874 | 0.01874 | 0.01874 | 0.0 | 3.69 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.17 Other | | 0.05948 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 424815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424815 -516.49686 -516.49686 -20.114466 -196.66256 -234.52191 370.84108 -516.49686 0 424900 -516.49746 -516.49746 0.53810254 0.76099805 0.25057026 0.60273931 -516.49746 0 425000 -516.49746 -516.49746 1.8929272 3.1750915 2.3639396 0.13975057 -516.49746 0 425100 -516.49746 -516.49746 -0.4089201 -1.3553009 0.11790453 0.010636096 -516.49746 0 425200 -516.49746 -516.49746 0.12128076 0.21570967 0.44790323 -0.29977061 -516.49746 0 425300 -516.49746 -516.49746 -0.017145137 0.0048006355 -0.0081699417 -0.048066103 -516.49746 0 425400 -516.49746 -516.49746 -0.0001775292 -0.014659926 -0.0043310002 0.018458339 -516.49746 0 425500 -516.49746 -516.49746 0.014246547 0.0092590072 0.0014927677 0.031987865 -516.49746 0 425600 -516.49746 -516.49746 -0.0021696014 -0.0021964506 -0.0026064334 -0.0017059201 -516.49746 0 425700 -516.49746 -516.49746 -3.0576828e-08 -4.687715e-08 -1.3667154e-08 -3.118618e-08 -516.49746 0 425777 -516.49746 -516.49746 -1.0141853e-08 -1.409372e-08 -7.8176616e-09 -8.5141789e-09 -516.49746 0 Loop time of 0.498158 on 1 procs for 962 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.496861066 -516.49745855 -516.49745855 Force two-norm initial, final = 0.393998 1.60458e-11 Force max component initial, final = 0.294806 1.12053e-11 Final line search alpha, max atom move = 1 1.12053e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41138 | 0.41138 | 0.41138 | 0.0 | 82.58 Neigh | 0.010631 | 0.010631 | 0.010631 | 0.0 | 2.13 Comm | 0.018112 | 0.018112 | 0.018112 | 0.0 | 3.64 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.17 Other | | 0.05704 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 425777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425777 -516.51385 -516.51385 -65.376632 -171.21603 -180.82917 155.91531 -516.51385 0 425800 -516.51394 -516.51394 -23.796475 -32.144892 -7.8612589 -31.383274 -516.51394 0 425900 -516.51395 -516.51395 -0.54770744 -0.52561082 -0.70631306 -0.41119845 -516.51395 0 426000 -516.51395 -516.51395 -0.060890251 0.010728633 -0.43442017 0.24102078 -516.51395 0 426100 -516.51395 -516.51395 -0.25759196 -0.42565908 -0.1897737 -0.15734311 -516.51395 0 426200 -516.51395 -516.51395 -0.060206616 0.011882469 -0.00037635882 -0.19212596 -516.51395 0 426300 -516.51395 -516.51395 -0.0039722199 -0.0051889637 -0.0063792222 -0.00034847384 -516.51395 0 426400 -516.51395 -516.51395 0.0031167715 -0.0020983038 0.03065549 -0.019206872 -516.51395 0 426500 -516.51395 -516.51395 -0.00080463562 -0.018326326 0.0074738052 0.0084386139 -516.51395 0 426588 -516.51395 -516.51395 0.0023758102 0.00089418898 0.0055095352 0.00072370645 -516.51395 0 Loop time of 0.420238 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.513846053 -516.513951289 -516.513951289 Force two-norm initial, final = 0.237229 4.53475e-06 Force max component initial, final = 0.143763 4.38033e-06 Final line search alpha, max atom move = 1 4.38033e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34318 | 0.34318 | 0.34318 | 0.0 | 81.66 Neigh | 0.011328 | 0.011328 | 0.011328 | 0.0 | 2.70 Comm | 0.015572 | 0.015572 | 0.015572 | 0.0 | 3.71 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.17 Other | | 0.0493 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 44 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 : 426588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426588 -516.52872 -516.52872 -120.1413 -189.77721 -124.36638 -46.280302 -516.52872 0 426600 -516.52873 -516.52873 3.7176872 4.7088274 5.0591547 1.3850796 -516.52873 0 426700 -516.52873 -516.52873 -0.78502069 -0.4087546 -0.92485665 -1.0214508 -516.52873 0 426800 -516.52873 -516.52873 0.048584225 0.082613416 0.019982459 0.043156799 -516.52873 0 426900 -516.52873 -516.52873 0.0047932061 0.024758077 -0.00096660119 -0.0094118579 -516.52873 0 427000 -516.52873 -516.52873 -0.0021263699 -0.0030136957 -0.0011704076 -0.0021950062 -516.52873 0 427100 -516.52873 -516.52873 -4.1011351e-06 -4.3173707e-06 -3.9052777e-06 -4.080757e-06 -516.52873 0 427200 -516.52873 -516.52873 1.2755847e-07 2.4985307e-07 3.1067777e-08 1.0175456e-07 -516.52873 0 427274 -516.52873 -516.52873 -7.692624e-09 -6.9905343e-09 -3.3803372e-09 -1.2707e-08 -516.52873 0 Loop time of 0.331034 on 1 procs for 686 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 = -516.528723543 -516.528734139 -516.528734139 Force two-norm initial, final = 0.184343 1.80624e-11 Force max component initial, final = 0.150875 1.01015e-11 Final line search alpha, max atom move = 1 1.01015e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27779 | 0.27779 | 0.27779 | 0.0 | 83.92 Neigh | 0.0015037 | 0.0015037 | 0.0015037 | 0.0 | 0.45 Comm | 0.011853 | 0.011853 | 0.011853 | 0.0 | 3.58 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.17 Other | | 0.03921 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427274 -516.53472 -516.53472 -94.864487 -132.30689 -51.790639 -100.49593 -516.53472 0 427300 -516.53475 -516.53475 -4.6955689 -5.831971 -3.6946825 -4.5600532 -516.53475 0 427400 -516.53476 -516.53476 -0.6156279 -0.20454725 -1.6245229 -0.017813534 -516.53476 0 427500 -516.53476 -516.53476 -0.15045518 0.25475528 -0.55752713 -0.14859369 -516.53476 0 427600 -516.53476 -516.53476 0.022038492 0.037577721 0.017373178 0.011164576 -516.53476 0 427700 -516.53476 -516.53476 -0.00070114693 -0.00078280291 -0.0017701578 0.00044951995 -516.53476 0 427711 -516.53476 -516.53476 2.5668596e-05 -4.8679105e-05 0.0001423493 -1.6664409e-05 -516.53476 0 Loop time of 0.207572 on 1 procs for 437 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.534723117 -516.534757416 -516.534757416 Force two-norm initial, final = 0.140417 2.10718e-07 Force max component initial, final = 0.105179 1.13156e-07 Final line search alpha, max atom move = 1 1.13156e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17259 | 0.17259 | 0.17259 | 0.0 | 83.15 Neigh | 0.002872 | 0.002872 | 0.002872 | 0.0 | 1.38 Comm | 0.0075088 | 0.0075088 | 0.0075088 | 0.0 | 3.62 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.04 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.19 Other | | 0.02414 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427711 -516.52945 -516.52945 83.946126 116.92746 45.543743 89.367171 -516.52945 0 427800 -516.52948 -516.52948 -0.17590294 -0.47651869 0.13928336 -0.19047349 -516.52948 0 427900 -516.52948 -516.52948 0.028794191 0.088617435 -0.010217324 0.0079824616 -516.52948 0 428000 -516.52948 -516.52948 -0.027781253 -0.070215431 -0.0089387954 -0.004189534 -516.52948 0 428100 -516.52948 -516.52948 -0.0092049966 -0.0093021432 -0.006821175 -0.011491672 -516.52948 0 428200 -516.52948 -516.52948 5.7445545e-05 3.770611e-05 7.2196341e-05 6.2434183e-05 -516.52948 0 428293 -516.52948 -516.52948 1.2755447e-08 8.8137516e-08 -7.2518294e-09 -4.2619347e-08 -516.52948 0 Loop time of 0.258153 on 1 procs for 582 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 = -516.529448873 -516.529476341 -516.529476341 Force two-norm initial, final = 0.124313 7.87436e-11 Force max component initial, final = 0.0929468 7.00631e-11 Final line search alpha, max atom move = 1 7.00631e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21812 | 0.21812 | 0.21812 | 0.0 | 84.49 Neigh | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.39 Comm | 0.0092397 | 0.0092397 | 0.0092397 | 0.0 | 3.58 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.17 Other | | 0.02929 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 428293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428293 -516.51506 -516.51506 121.50758 189.30671 120.22178 54.994235 -516.51506 0 428300 -516.51507 -516.51507 0.76087898 -7.4574663 -0.30985716 10.04996 -516.51507 0 428400 -516.51508 -516.51508 1.6439371 1.7954008 2.0094311 1.1269794 -516.51508 0 428500 -516.51508 -516.51508 -0.073020757 0.20149422 0.05379333 -0.47434982 -516.51508 0 428600 -516.51508 -516.51508 0.017749356 0.016881436 0.029486448 0.0068801841 -516.51508 0 428700 -516.51508 -516.51508 -0.0013422488 -0.00096884945 -0.001472803 -0.0015850938 -516.51508 0 428800 -516.51508 -516.51508 6.4660943e-05 0.00013561904 6.0989907e-05 -2.6261137e-06 -516.51508 0 428900 -516.51508 -516.51508 6.6853518e-08 7.2652525e-08 1.9812207e-07 -7.0214046e-08 -516.51508 0 428918 -516.51508 -516.51508 2.5833663e-07 1.9106486e-06 2.9982153e-07 -1.4354603e-06 -516.51508 0 Loop time of 0.287106 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 = -516.515064049 -516.515078044 -516.515078044 Force two-norm initial, final = 0.183925 1.93627e-09 Force max component initial, final = 0.15049 1.51891e-09 Final line search alpha, max atom move = 1 1.51891e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24192 | 0.24192 | 0.24192 | 0.0 | 84.26 Neigh | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.33 Comm | 0.01033 | 0.01033 | 0.01033 | 0.0 | 3.60 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.04 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.17 Other | | 0.0333 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 428918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428918 -516.49838 -516.49838 76.019645 179.27742 177.59443 -128.81293 -516.49838 0 429000 -516.49846 -516.49846 1.3997164 1.8000726 3.9989765 -1.5998999 -516.49846 0 429100 -516.49846 -516.49846 0.38838426 0.17831511 0.45990477 0.52693291 -516.49846 0 429200 -516.49846 -516.49846 0.010815007 0.10606439 0.10016106 -0.17378043 -516.49846 0 429300 -516.49846 -516.49846 0.0003643564 0.0016791996 -0.0023348037 0.0017486733 -516.49846 0 429400 -516.49846 -516.49846 -0.00095876379 -0.00022782953 -0.0011066512 -0.0015418106 -516.49846 0 429500 -516.49846 -516.49846 -2.8498893e-05 6.0103212e-07 -0.00010247728 1.6379574e-05 -516.49846 0 429529 -516.49846 -516.49846 2.7539418e-07 1.2579048e-06 -1.7025199e-06 1.2707976e-06 -516.49846 0 Loop time of 0.283268 on 1 procs for 611 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.498379178 -516.498460527 -516.498460527 Force two-norm initial, final = 0.227895 2.44338e-09 Force max component initial, final = 0.142527 1.35348e-09 Final line search alpha, max atom move = 1 1.35348e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23705 | 0.23705 | 0.23705 | 0.0 | 83.68 Neigh | 0.0044107 | 0.0044107 | 0.0044107 | 0.0 | 1.56 Comm | 0.010108 | 0.010108 | 0.010108 | 0.0 | 3.57 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.04 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.33 Other | | 0.03066 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 429529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429529 -516.48686 -516.48686 43.011199 214.71496 231.7819 -317.46326 -516.48686 0 429600 -516.48734 -516.48734 5.2959846 -0.6781749 11.870296 4.6958332 -516.48734 0 429700 -516.48736 -516.48736 -0.11650495 -0.00011251925 -0.18292781 -0.16647453 -516.48736 0 429800 -516.48736 -516.48736 0.011049433 0.013027871 0.0010938979 0.01902653 -516.48736 0 429900 -516.48736 -516.48736 -1.0027228e-06 0.00038384542 -0.00021989283 -0.00016696076 -516.48736 0 430000 -516.48736 -516.48736 -8.8262971e-08 7.0497699e-09 5.0679638e-07 -7.7863506e-07 -516.48736 0 430056 -516.48736 -516.48736 3.6362992e-09 2.2945466e-09 6.5439417e-09 2.0704094e-09 -516.48736 0 Loop time of 0.257788 on 1 procs for 527 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 = -516.486864143 -516.487356122 -516.487356122 Force two-norm initial, final = 0.365395 1.13982e-11 Force max component initial, final = 0.25239 5.20198e-12 Final line search alpha, max atom move = 1 5.20198e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20816 | 0.20816 | 0.20816 | 0.0 | 80.75 Neigh | 0.011662 | 0.011662 | 0.011662 | 0.0 | 4.52 Comm | 0.0096247 | 0.0096247 | 0.0096247 | 0.0 | 3.73 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.16 Other | | 0.02785 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 430056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430056 -516.4885 -516.4885 30.714754 296.81767 301.55475 -506.22816 -516.4885 0 430100 -516.48976 -516.48976 -61.250652 -62.818757 -35.20098 -85.732219 -516.48976 0 430200 -516.48988 -516.48988 1.2587443 -0.55216417 0.30070499 4.0276922 -516.48988 0 430300 -516.48988 -516.48988 -0.27738938 -0.039022789 -0.26044093 -0.53270443 -516.48988 0 430400 -516.48988 -516.48988 0.01605034 0.18551922 0.062878045 -0.20024625 -516.48988 0 430500 -516.48988 -516.48988 0.0032264109 -0.012535642 0.02439372 -0.0021788453 -516.48988 0 430600 -516.48988 -516.48988 0.00078213019 0.00061524451 0.00099486995 0.00073627611 -516.48988 0 430700 -516.48988 -516.48988 -0.00013714541 -3.9853708e-05 0.0010385555 -0.001410138 -516.48988 0 430800 -516.48988 -516.48988 -7.7980206e-06 -8.1861701e-06 -7.8829417e-06 -7.3249501e-06 -516.48988 0 430893 -516.48988 -516.48988 3.3027236e-09 -4.9088813e-09 1.8348957e-08 -3.5319047e-09 -516.48988 0 Loop time of 0.405287 on 1 procs for 837 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.488502011 -516.489877659 -516.489877659 Force two-norm initial, final = 0.540245 1.70597e-11 Force max component initial, final = 0.402437 1.45837e-11 Final line search alpha, max atom move = 1 1.45837e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32499 | 0.32499 | 0.32499 | 0.0 | 80.19 Neigh | 0.021788 | 0.021788 | 0.021788 | 0.0 | 5.38 Comm | 0.015098 | 0.015098 | 0.015098 | 0.0 | 3.73 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.16 Other | | 0.04266 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 430893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430893 -516.51076 -516.51076 5.6511787 358.4873 384.94015 -726.47391 -516.51076 0 430900 -516.51245 -516.51245 72.39569 -23.084528 187.78344 52.488155 -516.51245 0 431000 -516.51354 -516.51354 -26.475426 -7.8151175 -44.048051 -27.56311 -516.51354 0 431100 -516.51365 -516.51365 -5.1557491 -4.5305599 -4.5382071 -6.3984803 -516.51365 0 431200 -516.51365 -516.51365 -0.043017665 -0.5965539 0.098819152 0.36868175 -516.51365 0 431300 -516.51365 -516.51365 -0.092348886 -0.054458765 -0.12659242 -0.095995475 -516.51365 0 431400 -516.51365 -516.51365 0.00013024012 -0.0014386746 0.00099642132 0.00083297367 -516.51365 0 431500 -516.51365 -516.51365 1.4483383e-07 -1.2121989e-06 -1.2779817e-06 2.9246821e-06 -516.51365 0 431600 -516.51365 -516.51365 -3.3097276e-09 4.1200012e-08 2.8484727e-08 -7.9613922e-08 -516.51365 0 431684 -516.51365 -516.51365 1.3134857e-08 7.766236e-09 1.7625523e-08 1.4012813e-08 -516.51365 0 Loop time of 0.378917 on 1 procs for 791 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 = -516.510763507 -516.513651204 -516.513651204 Force two-norm initial, final = 0.736629 2.21652e-11 Force max component initial, final = 0.57744 1.40051e-11 Final line search alpha, max atom move = 1 1.40051e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30446 | 0.30446 | 0.30446 | 0.0 | 80.35 Neigh | 0.019644 | 0.019644 | 0.019644 | 0.0 | 5.18 Comm | 0.014238 | 0.014238 | 0.014238 | 0.0 | 3.76 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.03 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.16 Other | | 0.03988 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431684 -516.55425 -516.55425 123.61064 551.85456 433.38098 -614.40361 -516.55425 0 431700 -516.5558 -516.5558 -52.693159 -84.364027 -9.6919045 -64.023546 -516.5558 0 431800 -516.55615 -516.55615 -61.87321 -31.844485 -101.16593 -52.60922 -516.55615 0 431900 -516.55615 -516.55615 -5.1566047 -4.4096823 -3.3561242 -7.7040078 -516.55615 0 432000 -516.55616 -516.55616 0.031006103 -0.079773268 0.10414046 0.06865112 -516.55616 0 432100 -516.55616 -516.55616 -0.029783483 0.070553825 -0.0058593235 -0.15404495 -516.55616 0 432200 -516.55616 -516.55616 -0.0011570249 -0.0019920228 -0.00023350932 -0.0012455425 -516.55616 0 432300 -516.55616 -516.55616 -0.001640719 -0.0056802765 -0.0063896236 0.0071477431 -516.55616 0 432355 -516.55616 -516.55616 0.00041973173 3.143911e-05 0.00095609968 0.00027165641 -516.55616 0 Loop time of 0.316261 on 1 procs for 671 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 = -516.554251288 -516.556155069 -516.556155069 Force two-norm initial, final = 0.75804 1.93736e-06 Force max component initial, final = 0.48825 7.59648e-07 Final line search alpha, max atom move = 1 7.59648e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26019 | 0.26019 | 0.26019 | 0.0 | 82.27 Neigh | 0.010219 | 0.010219 | 0.010219 | 0.0 | 3.23 Comm | 0.011353 | 0.011353 | 0.011353 | 0.0 | 3.59 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.16 Other | | 0.03389 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432355 -516.60494 -516.60494 265.85701 765.33827 425.99746 -393.76471 -516.60494 0 432400 -516.60568 -516.60568 -2.5345979 -23.762259 16.577338 -0.41887319 -516.60568 0 432500 -516.60573 -516.60573 1.555715 2.0154528 -2.8907079 5.5424002 -516.60573 0 432600 -516.60573 -516.60573 0.088616597 0.38779489 1.5156698 -1.6376149 -516.60573 0 432700 -516.60573 -516.60573 0.3143579 0.32659434 -0.26496141 0.88144076 -516.60573 0 432800 -516.60573 -516.60573 -0.008030786 -0.0096012276 -0.007808402 -0.0066827284 -516.60573 0 432900 -516.60573 -516.60573 -0.0082396678 -0.0080993711 -0.006216266 -0.010403366 -516.60573 0 432997 -516.60573 -516.60573 0.00089854992 0.00030541732 0.0014408597 0.00094937273 -516.60573 0 Loop time of 0.305113 on 1 procs for 642 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.604937215 -516.605727188 -516.605727188 Force two-norm initial, final = 0.770201 1.55505e-06 Force max component initial, final = 0.608143 1.14492e-06 Final line search alpha, max atom move = 1 1.14492e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24423 | 0.24423 | 0.24423 | 0.0 | 80.05 Neigh | 0.017204 | 0.017204 | 0.017204 | 0.0 | 5.64 Comm | 0.011269 | 0.011269 | 0.011269 | 0.0 | 3.69 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.15 Other | | 0.03186 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 432997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432997 -516.64919 -516.64919 435.60364 1049.9081 398.75688 -141.85405 -516.64919 0 433000 -516.64934 -516.64934 14.031238 26.303736 -6.5865126 22.376491 -516.64934 0 433100 -516.64943 -516.64943 -0.26495193 0.7663523 -1.4107969 -0.15041115 -516.64943 0 433200 -516.64943 -516.64943 0.87321211 1.6476646 0.71195355 0.26001821 -516.64943 0 433300 -516.64943 -516.64943 0.022257175 0.028217561 0.0033362338 0.03521773 -516.64943 0 433359 -516.64943 -516.64943 -0.017664743 0.24790649 -0.08418919 -0.21671153 -516.64943 0 Loop time of 0.16815 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.649185325 -516.649428977 -516.649428977 Force two-norm initial, final = 0.900451 0.000270807 Force max component initial, final = 0.834324 0.000196977 Final line search alpha, max atom move = 1 0.000196977 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13884 | 0.13884 | 0.13884 | 0.0 | 82.57 Neigh | 0.0047772 | 0.0047772 | 0.0047772 | 0.0 | 2.84 Comm | 0.0060272 | 0.0060272 | 0.0060272 | 0.0 | 3.58 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.15 Other | | 0.0182 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 433359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433359 -516.68169 -516.68169 300.05233 799.35349 278.84129 -178.03778 -516.68169 0 433400 -516.68192 -516.68192 -1.7599573 -1.1178129 -4.1444229 -0.017636222 -516.68192 0 433500 -516.68193 -516.68193 0.55761059 1.3192359 0.39159524 -0.037999319 -516.68193 0 433600 -516.68193 -516.68193 0.37559979 0.46945525 0.73383434 -0.076490228 -516.68193 0 433700 -516.68193 -516.68193 0.082410251 0.061824173 -0.021155192 0.20656177 -516.68193 0 433800 -516.68193 -516.68193 0.00056935048 -0.0014839127 0.00095931419 0.00223265 -516.68193 0 433839 -516.68193 -516.68193 -0.0060782765 -0.013095953 -0.0010178408 -0.0041210359 -516.68193 0 Loop time of 0.211168 on 1 procs for 480 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 = -516.681693518 -516.681925443 -516.681925443 Force two-norm initial, final = 0.689262 1.10538e-05 Force max component initial, final = 0.635353 1.04077e-05 Final line search alpha, max atom move = 1 1.04077e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16862 | 0.16862 | 0.16862 | 0.0 | 79.85 Neigh | 0.0066738 | 0.0066738 | 0.0066738 | 0.0 | 3.16 Comm | 0.0086942 | 0.0086942 | 0.0086942 | 0.0 | 4.12 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.04 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.18 Other | | 0.0267 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9420 ave 9420 max 9420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9420 Ave neighs/atom = 81.2069 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 : 433839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433839 -516.7053 -516.7053 127.957 479.31028 151.19154 -246.63082 -516.7053 0 433900 -516.7056 -516.7056 -3.585522 1.2382756 -15.911574 3.9167323 -516.7056 0 434000 -516.70561 -516.70561 0.43296595 -1.6597266 2.3848062 0.57381823 -516.70561 0 434100 -516.70561 -516.70561 0.12387973 0.15691325 0.11009146 0.10463449 -516.70561 0 434200 -516.70561 -516.70561 0.17570226 -0.32481992 0.84696623 0.0049604793 -516.70561 0 434300 -516.70561 -516.70561 0.00051865472 0.0039052716 -0.0009969028 -0.0013524046 -516.70561 0 434400 -516.70561 -516.70561 4.0217533e-06 9.0357402e-06 -3.5796419e-06 6.6091615e-06 -516.70561 0 434500 -516.70561 -516.70561 1.5458019e-07 1.8466982e-07 1.3307514e-07 1.4599562e-07 -516.70561 0 434549 -516.70561 -516.70561 1.0372997e-08 3.5804762e-09 1.1167411e-08 1.6371103e-08 -516.70561 0 Loop time of 0.29187 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.705304341 -516.705607584 -516.705607584 Force two-norm initial, final = 0.449532 1.80873e-11 Force max component initial, final = 0.381022 1.30162e-11 Final line search alpha, max atom move = 1 1.30162e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23065 | 0.23065 | 0.23065 | 0.0 | 79.02 Neigh | 0.010812 | 0.010812 | 0.010812 | 0.0 | 3.70 Comm | 0.012604 | 0.012604 | 0.012604 | 0.0 | 4.32 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.18 Other | | 0.03718 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 434549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434549 -516.72169 -516.72169 -96.755048 38.539552 41.945504 -370.7502 -516.72169 0 434600 -516.72225 -516.72225 -16.128554 -16.426474 -25.282886 -6.6763039 -516.72225 0 434700 -516.72229 -516.72229 -0.24485749 2.5852244 -0.78056672 -2.5392302 -516.72229 0 434800 -516.72229 -516.72229 0.30187365 0.17964465 0.47524109 0.25073522 -516.72229 0 434855 -516.72229 -516.72229 -0.019255665 -0.0053493236 -0.029895833 -0.022521838 -516.72229 0 Loop time of 0.142575 on 1 procs for 306 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 = -516.721687198 -516.72228914 -516.72228914 Force two-norm initial, final = 0.312435 5.58141e-05 Force max component initial, final = 0.294731 2.37629e-05 Final line search alpha, max atom move = 1 2.37629e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10411 | 0.10411 | 0.10411 | 0.0 | 73.02 Neigh | 0.015222 | 0.015222 | 0.015222 | 0.0 | 10.68 Comm | 0.0063524 | 0.0063524 | 0.0063524 | 0.0 | 4.46 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.03 Modify | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.17 Other | | 0.01661 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 434855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434855 -516.73315 -516.73315 -252.30054 -288.35204 -20.241449 -448.30813 -516.73315 0 434900 -516.73396 -516.73396 -20.179583 -19.725481 -21.769545 -19.043723 -516.73396 0 435000 -516.73403 -516.73403 0.071230776 -0.7067451 -0.0045551516 0.92499258 -516.73403 0 435100 -516.73403 -516.73403 0.32959584 0.3676339 -0.212104 0.83325761 -516.73403 0 435200 -516.73403 -516.73403 -0.0048021731 -0.019792984 -0.0062535722 0.011640037 -516.73403 0 435300 -516.73403 -516.73403 7.1766809e-06 8.9931098e-06 9.5244972e-06 3.0124355e-06 -516.73403 0 435398 -516.73403 -516.73403 -4.1930035e-08 2.9073138e-08 -1.1005331e-08 -1.4385791e-07 -516.73403 0 Loop time of 0.228169 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.733150755 -516.734028454 -516.734028454 Force two-norm initial, final = 0.438306 1.67258e-10 Force max component initial, final = 0.356343 1.1434e-10 Final line search alpha, max atom move = 1 1.1434e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17625 | 0.17625 | 0.17625 | 0.0 | 77.24 Neigh | 0.013376 | 0.013376 | 0.013376 | 0.0 | 5.86 Comm | 0.0099061 | 0.0099061 | 0.0099061 | 0.0 | 4.34 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.18 Other | | 0.02815 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 435398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435398 -516.74105 -516.74105 -362.15942 -521.3682 -86.821676 -478.28837 -516.74105 0 435400 -516.74111 -516.74111 -36.346887 2.5995617 -127.0611 15.420881 -516.74111 0 435500 -516.742 -516.742 -6.9857637 -18.270076 4.1790027 -6.8662179 -516.742 0 435600 -516.742 -516.742 -1.8028954 0.12019958 -0.72921345 -4.7996722 -516.742 0 435700 -516.742 -516.742 -0.99964973 -0.27862349 -1.4700169 -1.2503088 -516.742 0 435800 -516.742 -516.742 -0.18142495 -1.0016905 0.39326401 0.064151696 -516.742 0 435900 -516.742 -516.742 -0.020249996 -0.032589896 0.010443772 -0.038603864 -516.742 0 436000 -516.742 -516.742 -0.0089947586 -0.004843817 -0.012040384 -0.010100075 -516.742 0 436100 -516.742 -516.742 -0.0061394044 -0.0061534802 -0.0063266192 -0.005938114 -516.742 0 436200 -516.742 -516.742 -0.00058818535 -0.00029885121 -0.00056365188 -0.00090205298 -516.742 0 436300 -516.742 -516.742 -1.6806303e-05 5.1624763e-06 -1.5175973e-06 -5.4063789e-05 -516.742 0 436325 -516.742 -516.742 2.0789894e-05 -2.0339389e-05 4.1524057e-05 4.1185015e-05 -516.742 0 Loop time of 0.383755 on 1 procs for 927 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 = -516.741048742 -516.742003069 -516.742003069 Force two-norm initial, final = 0.578366 5.00058e-08 Force max component initial, final = 0.414323 3.29888e-08 Final line search alpha, max atom move = 1 3.29888e-08 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30832 | 0.30832 | 0.30832 | 0.0 | 80.34 Neigh | 0.010518 | 0.010518 | 0.010518 | 0.0 | 2.74 Comm | 0.016103 | 0.016103 | 0.016103 | 0.0 | 4.20 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.04 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.17 Other | | 0.04801 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 436325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436325 -516.73635 -516.73635 -336.36059 -553.54016 -112.35956 -343.18205 -516.73635 0 436400 -516.73683 -516.73683 -8.0666038 -16.376957 -9.3148214 1.4919672 -516.73683 0 436500 -516.73684 -516.73684 0.021902792 0.40382723 -0.69821269 0.36009383 -516.73684 0 436600 -516.73684 -516.73684 -0.004873446 -0.0072464211 0.0129371 -0.020311017 -516.73684 0 436700 -516.73684 -516.73684 0.0086327933 0.013850539 0.00073564784 0.011312193 -516.73684 0 436800 -516.73684 -516.73684 3.3052609e-07 3.1333863e-07 3.6699406e-07 3.1124557e-07 -516.73684 0 436813 -516.73684 -516.73684 -1.3176775e-06 -1.4029735e-06 -1.412097e-06 -1.1379619e-06 -516.73684 0 Loop time of 0.225535 on 1 procs for 488 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 = -516.736353181 -516.736842857 -516.736842857 Force two-norm initial, final = 0.531153 1.83283e-09 Force max component initial, final = 0.43977 1.12159e-09 Final line search alpha, max atom move = 1 1.12159e-09 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17879 | 0.17879 | 0.17879 | 0.0 | 79.28 Neigh | 0.011505 | 0.011505 | 0.011505 | 0.0 | 5.10 Comm | 0.0088127 | 0.0088127 | 0.0088127 | 0.0 | 3.91 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.17 Other | | 0.02598 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 436813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436813 -516.71293 -516.71293 -429.14692 -834.90821 -189.85754 -262.67502 -516.71293 0 436900 -516.71327 -516.71327 -0.85366533 1.7044647 -5.3533055 1.0878448 -516.71327 0 437000 -516.71327 -516.71327 0.45993479 -0.090248971 0.10421243 1.3658409 -516.71327 0 437100 -516.71327 -516.71327 0.15375107 -0.080182269 -0.024270314 0.56570578 -516.71327 0 437113 -516.71327 -516.71327 -0.19647126 -0.0079782947 -0.26479582 -0.31663965 -516.71327 0 Loop time of 0.171441 on 1 procs for 300 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 = -516.712925296 -516.713272093 -516.713272093 Force two-norm initial, final = 0.713847 0.000330804 Force max component initial, final = 0.66315 0.00025144 Final line search alpha, max atom move = 1 0.00025144 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13379 | 0.13379 | 0.13379 | 0.0 | 78.04 Neigh | 0.010929 | 0.010929 | 0.010929 | 0.0 | 6.37 Comm | 0.006726 | 0.006726 | 0.006726 | 0.0 | 3.92 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.18 Other | | 0.01964 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 437113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437113 -516.67098 -516.67098 -392.88812 -887.54812 -230.70978 -60.406452 -516.67098 0 437200 -516.67109 -516.67109 0.014726383 0.15964803 0.09598646 -0.21145534 -516.67109 0 437300 -516.67109 -516.67109 0.0090578113 0.0082961951 -0.0042583031 0.023135542 -516.67109 0 437400 -516.67109 -516.67109 -0.002738485 -0.0029728546 -0.0059049246 0.00066232427 -516.67109 0 437500 -516.67109 -516.67109 -9.4042736e-07 -1.5664277e-05 -2.967875e-05 4.2521746e-05 -516.67109 0 437546 -516.67109 -516.67109 -6.3935647e-07 -1.0107104e-06 -6.9445174e-07 -2.129073e-07 -516.67109 0 Loop time of 0.204438 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 = -516.670977339 -516.671085426 -516.671085426 Force two-norm initial, final = 0.729824 9.90457e-10 Force max component initial, final = 0.704765 8.02617e-10 Final line search alpha, max atom move = 1 8.02617e-10 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17192 | 0.17192 | 0.17192 | 0.0 | 84.09 Neigh | 0.0023971 | 0.0023971 | 0.0023971 | 0.0 | 1.17 Comm | 0.0071619 | 0.0071619 | 0.0071619 | 0.0 | 3.50 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.04 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.17 Other | | 0.02253 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 437546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437546 -516.61809 -516.61809 -186.47951 -608.93893 -227.56466 277.06506 -516.61809 0 437600 -516.61852 -516.61852 2.8563435 1.9901573 1.8005841 4.778289 -516.61852 0 437700 -516.61854 -516.61854 -0.59114971 0.06421879 -0.13123078 -1.7064371 -516.61854 0 437800 -516.61854 -516.61854 -0.31493315 -1.0775256 -0.44678947 0.57951559 -516.61854 0 437900 -516.61854 -516.61854 -0.73393269 -0.85846668 -0.56170603 -0.78162537 -516.61854 0 438000 -516.61854 -516.61854 -0.0014931059 -0.00049020748 0.014311921 -0.018301031 -516.61854 0 438100 -516.61854 -516.61854 0.0012384622 0.0014459539 0.00042549916 0.0018439334 -516.61854 0 438113 -516.61854 -516.61854 -0.00044501368 -5.799999e-05 -0.00065516268 -0.00062187838 -516.61854 0 Loop time of 0.277819 on 1 procs for 567 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 = -516.618085009 -516.618539981 -516.618539981 Force two-norm initial, final = 0.566068 8.16885e-07 Force max component initial, final = 0.483426 5.2011e-07 Final line search alpha, max atom move = 1 5.2011e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22332 | 0.22332 | 0.22332 | 0.0 | 80.38 Neigh | 0.013926 | 0.013926 | 0.013926 | 0.0 | 5.01 Comm | 0.010196 | 0.010196 | 0.010196 | 0.0 | 3.67 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.17 Other | | 0.02982 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 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 : 438113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438113 -516.56461 -516.56461 -81.141702 -474.11382 -253.98427 484.67299 -516.56461 0 438200 -516.56586 -516.56586 -64.502909 9.5787634 -13.608984 -189.47851 -516.56586 0 438300 -516.5659 -516.5659 -0.38804194 -0.41620437 -0.13914638 -0.60877506 -516.5659 0 438400 -516.5659 -516.5659 -0.25010883 -0.42832648 -0.14148106 -0.18051893 -516.5659 0 438500 -516.5659 -516.5659 -0.02386843 0.052033681 0.079723629 -0.2033626 -516.5659 0 438600 -516.5659 -516.5659 -0.0011806908 0.0058648347 -0.00032629412 -0.009080613 -516.5659 0 438700 -516.5659 -516.5659 3.2467675e-05 4.5449518e-05 2.7770111e-05 2.4183397e-05 -516.5659 0 438800 -516.5659 -516.5659 3.2687933e-08 -1.036709e-07 -2.1750028e-07 4.1923497e-07 -516.5659 0 438839 -516.5659 -516.5659 -2.9473894e-08 -2.7792294e-08 -3.686454e-08 -2.3764848e-08 -516.5659 0 Loop time of 0.364744 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.564607296 -516.565898511 -516.565898511 Force two-norm initial, final = 0.589153 5.227e-11 Force max component initial, final = 0.384764 2.9269e-11 Final line search alpha, max atom move = 1 2.9269e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29184 | 0.29184 | 0.29184 | 0.0 | 80.01 Neigh | 0.019073 | 0.019073 | 0.019073 | 0.0 | 5.23 Comm | 0.013833 | 0.013833 | 0.013833 | 0.0 | 3.79 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.16 Other | | 0.03931 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438839 -516.52132 -516.52132 41.351362 -266.47691 -286.91676 677.44776 -516.52132 0 438900 -516.52389 -516.52389 8.9219222 17.756531 3.4583201 5.5509152 -516.52389 0 439000 -516.524 -516.524 -5.4775161 -4.8442374 0.069561568 -11.657872 -516.524 0 439100 -516.524 -516.524 0.61966665 1.132232 0.58057925 0.14618869 -516.524 0 439200 -516.524 -516.524 -0.52026169 -0.68598984 -0.25573734 -0.61905789 -516.524 0 439300 -516.524 -516.524 -0.023042774 -0.03669738 -0.02170847 -0.010722471 -516.524 0 439400 -516.524 -516.524 6.1602048e-07 -1.8227579e-07 1.8660002e-05 -1.6629665e-05 -516.524 0 439500 -516.524 -516.524 2.9451893e-08 3.9473609e-07 -1.2013486e-07 -1.8624556e-07 -516.524 0 439552 -516.524 -516.524 -2.2060143e-07 -5.4081759e-07 1.9038871e-08 -1.4002556e-07 -516.524 0 Loop time of 0.356716 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.521315587 -516.524001034 -516.524001034 Force two-norm initial, final = 0.646314 4.51434e-10 Force max component initial, final = 0.537858 4.29525e-10 Final line search alpha, max atom move = 1 4.29525e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28413 | 0.28413 | 0.28413 | 0.0 | 79.65 Neigh | 0.020731 | 0.020731 | 0.020731 | 0.0 | 5.81 Comm | 0.013442 | 0.013442 | 0.013442 | 0.0 | 3.77 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.16 Other | | 0.0377 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 439552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439552 -516.50128 -516.50128 184.59454 25.489722 -308.0696 836.36351 -516.50128 0 439600 -516.50502 -516.50502 21.534536 -94.757958 78.80298 80.558586 -516.50502 0 439700 -516.50537 -516.50537 -2.9103176 -4.0940768 -3.9505045 -0.6863716 -516.50537 0 439800 -516.50538 -516.50538 -1.4268189 -4.8510962 1.7343146 -1.163675 -516.50538 0 439900 -516.50538 -516.50538 -0.09540747 0.74634928 0.51950122 -1.5520729 -516.50538 0 440000 -516.50538 -516.50538 -0.34637743 -0.27010402 -0.67947479 -0.089553477 -516.50538 0 440100 -516.50538 -516.50538 -0.020865021 -0.0067591856 -0.031490496 -0.024345381 -516.50538 0 440200 -516.50538 -516.50538 -0.00154859 -0.000266781 -0.00061869797 -0.003760291 -516.50538 0 440254 -516.50538 -516.50538 -0.0010469086 -0.0012199172 -0.0011730669 -0.00074774173 -516.50538 0 Loop time of 0.344203 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.501275765 -516.505378021 -516.505378021 Force two-norm initial, final = 0.740601 1.83908e-06 Force max component initial, final = 0.664216 9.6918e-07 Final line search alpha, max atom move = 1 9.6918e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27272 | 0.27272 | 0.27272 | 0.0 | 79.23 Neigh | 0.02158 | 0.02158 | 0.02158 | 0.0 | 6.27 Comm | 0.013144 | 0.013144 | 0.013144 | 0.0 | 3.82 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.14 Other | | 0.03616 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 440254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440254 -516.50576 -516.50576 90.760677 53.214677 -320.40802 539.47538 -516.50576 0 440300 -516.50714 -516.50714 27.958367 21.234646 29.452268 33.188188 -516.50714 0 440400 -516.5073 -516.5073 -1.2095257 -2.7283673 -3.1082472 2.2080374 -516.5073 0 440500 -516.5073 -516.5073 -0.0030546221 -0.00384903 -0.022189916 0.016875079 -516.5073 0 440600 -516.5073 -516.5073 0.00071170029 -0.0028739004 0.0024883049 0.0025206964 -516.5073 0 440700 -516.5073 -516.5073 -9.5988756e-06 -0.00040847731 0.0002653123 0.00011436838 -516.5073 0 440800 -516.5073 -516.5073 -1.8205093e-05 1.9447891e-05 5.7315382e-05 -0.00013137855 -516.5073 0 440900 -516.5073 -516.5073 8.8518512e-08 1.0827702e-07 7.2062757e-08 8.5215763e-08 -516.5073 0 440965 -516.5073 -516.5073 2.5048157e-08 2.816513e-08 1.4422779e-08 3.2556562e-08 -516.5073 0 Loop time of 0.356077 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 = -516.505761619 -516.50730305 -516.50730305 Force two-norm initial, final = 0.519205 3.79157e-11 Force max component initial, final = 0.428617 2.5865e-11 Final line search alpha, max atom move = 1 2.5865e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2898 | 0.2898 | 0.2898 | 0.0 | 81.39 Neigh | 0.013727 | 0.013727 | 0.013727 | 0.0 | 3.85 Comm | 0.01308 | 0.01308 | 0.01308 | 0.0 | 3.67 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.16 Other | | 0.0388 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440965 -516.5175 -516.5175 23.987631 46.052961 -265.89983 291.80977 -516.5175 0 441000 -516.51787 -516.51787 -1.2174196 3.6667088 -2.1537251 -5.1652424 -516.51787 0 441100 -516.51792 -516.51792 1.0298536 0.0043284583 -0.35275053 3.437983 -516.51792 0 441200 -516.51792 -516.51792 0.58902439 -0.47684166 1.8234058 0.42050904 -516.51792 0 441300 -516.51792 -516.51792 0.035675381 0.040281782 0.024825706 0.041918655 -516.51792 0 441400 -516.51792 -516.51792 0.0020681916 0.013491791 -0.0047369655 -0.0025502511 -516.51792 0 441500 -516.51792 -516.51792 2.2294295e-06 8.3166774e-05 -9.4908612e-05 1.8430127e-05 -516.51792 0 441600 -516.51792 -516.51792 4.6894599e-08 2.7868947e-06 4.7341695e-07 -3.1196278e-06 -516.51792 0 441700 -516.51792 -516.51792 -2.1321286e-08 -2.5523785e-08 -1.071991e-08 -2.7720162e-08 -516.51792 0 441796 -516.51792 -516.51792 1.618312e-09 3.4823287e-09 7.3154838e-09 -5.9428763e-09 -516.51792 0 Loop time of 0.391119 on 1 procs for 831 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.517504276 -516.517921991 -516.517921991 Force two-norm initial, final = 0.324634 1.08429e-11 Force max component initial, final = 0.231895 5.81447e-12 Final line search alpha, max atom move = 1 5.81447e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32805 | 0.32805 | 0.32805 | 0.0 | 83.88 Neigh | 0.0063379 | 0.0063379 | 0.0063379 | 0.0 | 1.62 Comm | 0.013511 | 0.013511 | 0.013511 | 0.0 | 3.45 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.04 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.16 Other | | 0.04246 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 441796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441796 -516.52781 -516.52781 47.768666 81.167766 -111.2682 173.40643 -516.52781 0 441800 -516.52788 -516.52788 -227.68761 -207.21878 -246.93991 -228.90413 -516.52788 0 441900 -516.52794 -516.52794 -1.6673463 -1.5965874 -1.9403466 -1.4651048 -516.52794 0 442000 -516.52794 -516.52794 0.0070345537 0.044205694 -0.10922097 0.086118936 -516.52794 0 442100 -516.52794 -516.52794 0.021682144 0.01873486 0.00047245805 0.045839115 -516.52794 0 442200 -516.52794 -516.52794 -0.00091982526 -0.0014270089 -0.00086478677 -0.00046768008 -516.52794 0 442300 -516.52794 -516.52794 -4.2216718e-07 2.0624678e-07 -5.5275414e-08 -1.4174729e-06 -516.52794 0 442390 -516.52794 -516.52794 -1.5680198e-08 -3.4594506e-08 -2.6759706e-08 1.4313618e-08 -516.52794 0 Loop time of 0.284031 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.527805742 -516.527938967 -516.527938967 Force two-norm initial, final = 0.181475 4.37717e-11 Force max component initial, final = 0.137814 2.74948e-11 Final line search alpha, max atom move = 1 2.74948e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23415 | 0.23415 | 0.23415 | 0.0 | 82.44 Neigh | 0.0087466 | 0.0087466 | 0.0087466 | 0.0 | 3.08 Comm | 0.010182 | 0.010182 | 0.010182 | 0.0 | 3.58 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.16 Other | | 0.03042 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 442390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442390 -516.52827 -516.52827 2.6109235 3.9593643 -1.9661967 5.8396028 -516.52827 0 442400 -516.52827 -516.52827 0.087627218 -0.21960454 0.36000764 0.12247855 -516.52827 0 442500 -516.52827 -516.52827 -2.3028047e-05 -0.014606993 -0.0064320077 0.020969916 -516.52827 0 442600 -516.52827 -516.52827 0.0018262764 0.001413627 0.0025203871 0.001544815 -516.52827 0 442700 -516.52827 -516.52827 -1.2418614e-06 9.5558681e-07 6.2312235e-07 -5.3042934e-06 -516.52827 0 442800 -516.52827 -516.52827 1.8760321e-07 1.7818874e-07 1.930303e-07 1.9159058e-07 -516.52827 0 442900 -516.52827 -516.52827 1.319056e-09 -2.6398021e-08 2.0303027e-08 1.0052161e-08 -516.52827 0 442914 -516.52827 -516.52827 2.7188023e-08 5.6811206e-08 3.4577907e-09 2.1295071e-08 -516.52827 0 Loop time of 0.251821 on 1 procs for 524 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.528274542 -516.528274692 -516.528274692 Force two-norm initial, final = 0.00600663 4.89202e-11 Force max component initial, final = 0.0046413 4.51534e-11 Final line search alpha, max atom move = 1 4.51534e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21427 | 0.21427 | 0.21427 | 0.0 | 85.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086858 | 0.0086858 | 0.0086858 | 0.0 | 3.45 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.04 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.17 Other | | 0.02834 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442914 -516.51844 -516.51844 -38.849797 -67.870401 101.48459 -150.16358 -516.51844 0 443000 -516.51855 -516.51855 -1.1975043 -4.9991488 3.2016847 -1.7950488 -516.51855 0 443100 -516.51855 -516.51855 -0.15622414 -0.13751564 0.056590743 -0.38774753 -516.51855 0 443200 -516.51855 -516.51855 -0.027140289 -0.086174498 -0.033370812 0.038124442 -516.51855 0 443300 -516.51855 -516.51855 -0.0057827116 -0.0049011349 -0.0061653305 -0.0062816694 -516.51855 0 443400 -516.51855 -516.51855 -1.8435838e-05 9.2864399e-05 -0.00011717193 -3.0999984e-05 -516.51855 0 443415 -516.51855 -516.51855 5.3276273e-06 6.260097e-06 6.5044908e-06 3.2182942e-06 -516.51855 0 Loop time of 0.268263 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.518435417 -516.518547066 -516.518547066 Force two-norm initial, final = 0.158525 9.4187e-09 Force max component initial, final = 0.11935 5.16927e-09 Final line search alpha, max atom move = 1 5.16927e-09 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22068 | 0.22068 | 0.22068 | 0.0 | 82.26 Neigh | 0.0064847 | 0.0064847 | 0.0064847 | 0.0 | 2.42 Comm | 0.0097659 | 0.0097659 | 0.0097659 | 0.0 | 3.64 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.03 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.18 Other | | 0.03078 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 443415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443415 -516.50739 -516.50739 -6.8379304 -25.573784 254.45037 -249.39038 -516.50739 0 443500 -516.50773 -516.50773 -1.3194066 -0.46060926 -1.5191867 -1.9784238 -516.50773 0 443600 -516.50773 -516.50773 0.12208723 -0.030502591 1.5147403 -1.117976 -516.50773 0 443700 -516.50773 -516.50773 -0.14355444 -0.18696491 -0.30472301 0.061024601 -516.50773 0 443800 -516.50774 -516.50774 0.0014372137 -0.0011694068 -0.02907185 0.034552898 -516.50774 0 443809 -516.50774 -516.50774 0.04859761 0.11903253 -0.054555668 0.081315965 -516.50774 0 Loop time of 0.193437 on 1 procs for 394 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 = -516.507386057 -516.507735001 -516.507735001 Force two-norm initial, final = 0.291035 0.000122783 Force max component initial, final = 0.202225 9.45963e-05 Final line search alpha, max atom move = 1 9.45963e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15487 | 0.15487 | 0.15487 | 0.0 | 80.06 Neigh | 0.01023 | 0.01023 | 0.01023 | 0.0 | 5.29 Comm | 0.0073657 | 0.0073657 | 0.0073657 | 0.0 | 3.81 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.14 Other | | 0.02064 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 443809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443809 -516.50385 -516.50385 -35.192415 -5.6265525 337.69525 -437.64594 -516.50385 0 443900 -516.50506 -516.50506 -2.9215793 1.9538005 -3.710726 -7.0078122 -516.50506 0 444000 -516.50508 -516.50508 -5.6958826 -7.7223683 -6.215387 -3.1498925 -516.50508 0 444100 -516.50508 -516.50508 -0.74047136 -1.1364371 -0.39162751 -0.69334944 -516.50508 0 444200 -516.50508 -516.50508 0.015284978 0.00029364194 0.029852353 0.015708937 -516.50508 0 444300 -516.50508 -516.50508 1.4780478e-05 1.3351301e-05 1.3052073e-05 1.7938061e-05 -516.50508 0 444400 -516.50508 -516.50508 2.4923833e-08 2.2074509e-07 -1.336687e-07 -1.2304889e-08 -516.50508 0 444500 -516.50508 -516.50508 -4.0460821e-10 -6.5875102e-09 -4.0487213e-09 9.4224069e-09 -516.50508 0 444546 -516.50508 -516.50508 -1.0613238e-08 -1.956264e-08 -1.2874611e-08 5.9753618e-10 -516.50508 0 Loop time of 0.353801 on 1 procs for 737 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 = -516.503854107 -516.505079213 -516.505079213 Force two-norm initial, final = 0.453445 1.98682e-11 Force max component initial, final = 0.34779 1.55436e-11 Final line search alpha, max atom move = 1 1.55436e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28824 | 0.28824 | 0.28824 | 0.0 | 81.47 Neigh | 0.013665 | 0.013665 | 0.013665 | 0.0 | 3.86 Comm | 0.013067 | 0.013067 | 0.013067 | 0.0 | 3.69 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.16 Other | | 0.03814 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444546 -516.51866 -516.51866 -125.95405 -1.7699182 329.59553 -705.68775 -516.51866 0 444600 -516.52187 -516.52187 1.1768669 -0.95922407 7.1584558 -2.6686311 -516.52187 0 444700 -516.52199 -516.52199 3.0266618 2.9420686 3.838723 2.2991937 -516.52199 0 444800 -516.522 -516.522 -1.3936669 -1.2325373 -3.9062332 0.95776985 -516.522 0 444900 -516.522 -516.522 0.41433349 0.3738433 0.382044 0.48711317 -516.522 0 445000 -516.522 -516.522 0.81765604 0.65591843 0.64617335 1.1508763 -516.522 0 445100 -516.522 -516.522 0.0022662877 0.0054554811 -0.0067627319 0.008106114 -516.522 0 445200 -516.522 -516.522 0.00054217602 0.0004303003 0.00067424787 0.00052197988 -516.522 0 445300 -516.522 -516.522 9.8044781e-07 1.1909763e-05 -1.1750146e-05 2.7817263e-06 -516.522 0 445389 -516.522 -516.522 5.4838337e-08 3.8048292e-08 5.2713349e-08 7.3753369e-08 -516.522 0 Loop time of 0.403881 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 = -516.518658291 -516.521997257 -516.521997257 Force two-norm initial, final = 0.645578 8.49974e-11 Force max component initial, final = 0.560685 5.86001e-11 Final line search alpha, max atom move = 1 5.86001e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3278 | 0.3278 | 0.3278 | 0.0 | 81.16 Neigh | 0.016791 | 0.016791 | 0.016791 | 0.0 | 4.16 Comm | 0.015035 | 0.015035 | 0.015035 | 0.0 | 3.72 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.16 Other | | 0.04349 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 445389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445389 -516.55929 -516.55929 -63.444206 187.03439 291.86859 -669.2356 -516.55929 0 445400 -516.56106 -516.56106 -1.4700149 -290.31635 377.17132 -91.265014 -516.56106 0 445500 -516.56182 -516.56182 9.7748375 -8.3404977 26.42288 11.24213 -516.56182 0 445600 -516.56183 -516.56183 0.13378821 0.28234701 0.30167171 -0.18265408 -516.56183 0 445700 -516.56183 -516.56183 0.022714127 -0.0043048314 0.052473344 0.019973868 -516.56183 0 445800 -516.56183 -516.56183 0.00015282639 0.00084892554 0.00075790318 -0.0011483495 -516.56183 0 445900 -516.56183 -516.56183 -3.5724081e-06 -1.4858989e-05 -1.470408e-05 1.8845844e-05 -516.56183 0 445981 -516.56183 -516.56183 8.9367562e-07 9.3654896e-07 8.7430646e-07 8.7017144e-07 -516.56183 0 Loop time of 0.292367 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.559291797 -516.561828479 -516.561828479 Force two-norm initial, final = 0.625581 1.66678e-09 Force max component initial, final = 0.531525 7.43635e-10 Final line search alpha, max atom move = 1 7.43635e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22968 | 0.22968 | 0.22968 | 0.0 | 78.56 Neigh | 0.019804 | 0.019804 | 0.019804 | 0.0 | 6.77 Comm | 0.011428 | 0.011428 | 0.011428 | 0.0 | 3.91 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.16 Other | | 0.03091 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445981 -516.61164 -516.61164 72.98606 418.64609 260.17322 -459.86113 -516.61164 0 446000 -516.61263 -516.61263 2.9332729 12.032941 -5.1796483 1.9465255 -516.61263 0 446100 -516.61278 -516.61278 12.757265 -6.4419536 34.070796 10.642954 -516.61278 0 446200 -516.61278 -516.61278 1.1247403 0.86801531 1.9956499 0.51055558 -516.61278 0 446300 -516.61278 -516.61278 -0.057728685 0.53614611 -0.93666547 0.2273333 -516.61278 0 446400 -516.61278 -516.61278 0.18787203 0.1292791 0.11391813 0.32041886 -516.61278 0 446500 -516.61278 -516.61278 0.00075728574 0.00074013036 0.0008499475 0.00068177935 -516.61278 0 446600 -516.61278 -516.61278 1.3630236e-05 1.760615e-05 2.7236435e-05 -3.9518752e-06 -516.61278 0 446700 -516.61278 -516.61278 1.0001695e-06 1.0208362e-05 8.8206286e-07 -8.0899167e-06 -516.61278 0 446800 -516.61278 -516.61278 9.4128959e-11 -1.9874438e-09 7.3983332e-09 -5.1285026e-09 -516.61278 0 446851 -516.61278 -516.61278 -2.7228794e-09 -4.4309362e-09 -2.6104446e-09 -1.1272575e-09 -516.61278 0 Loop time of 0.405282 on 1 procs for 870 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 = -516.611644413 -516.612783295 -516.612783295 Force two-norm initial, final = 0.550848 5.42912e-12 Force max component initial, final = 0.36515 3.51767e-12 Final line search alpha, max atom move = 1 3.51767e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33398 | 0.33398 | 0.33398 | 0.0 | 82.41 Neigh | 0.012066 | 0.012066 | 0.012066 | 0.0 | 2.98 Comm | 0.014568 | 0.014568 | 0.014568 | 0.0 | 3.59 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.16 Other | | 0.0439 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446851 -516.66409 -516.66409 178.12658 564.18627 232.99985 -262.8064 -516.66409 0 446900 -516.66448 -516.66448 14.992981 25.251998 0.41878143 19.308163 -516.66448 0 447000 -516.6645 -516.6645 -1.0260539 -1.7382782 -2.8226904 1.4828068 -516.6645 0 447100 -516.6645 -516.6645 1.1111012 0.63904691 0.95768458 1.7365721 -516.6645 0 447200 -516.6645 -516.6645 0.17389872 0.36395123 0.30431215 -0.14656723 -516.6645 0 447300 -516.6645 -516.6645 0.040697557 0.031518508 0.08314807 0.0074260915 -516.6645 0 447325 -516.6645 -516.6645 -0.016451278 -0.0016746248 -0.05636015 0.0086809402 -516.6645 0 Loop time of 0.220154 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.66409283 -516.664496872 -516.664496872 Force two-norm initial, final = 0.533235 4.55857e-05 Force max component initial, final = 0.44796 4.47514e-05 Final line search alpha, max atom move = 1 4.47514e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18046 | 0.18046 | 0.18046 | 0.0 | 81.97 Neigh | 0.0071051 | 0.0071051 | 0.0071051 | 0.0 | 3.23 Comm | 0.0081122 | 0.0081122 | 0.0081122 | 0.0 | 3.68 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.17 Other | | 0.02403 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447325 -516.70743 -516.70743 364.95824 847.79253 226.65499 20.427205 -516.70743 0 447400 -516.70752 -516.70752 0.89580856 1.0684359 1.4988586 0.12013122 -516.70752 0 447500 -516.70752 -516.70752 0.14088312 0.098918637 0.081080839 0.24264989 -516.70752 0 447600 -516.70752 -516.70752 0.16688086 0.13378749 0.067745456 0.29910963 -516.70752 0 447700 -516.70752 -516.70752 -0.0029615256 0.006250069 0.0059504688 -0.021085115 -516.70752 0 447739 -516.70752 -516.70752 0.00022462965 0.011020354 -0.0014147828 -0.0089316822 -516.70752 0 Loop time of 0.187655 on 1 procs for 414 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.707426026 -516.707517427 -516.707517427 Force two-norm initial, final = 0.697004 1.14441e-05 Force max component initial, final = 0.67317 8.74976e-06 Final line search alpha, max atom move = 1 8.74976e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15881 | 0.15881 | 0.15881 | 0.0 | 84.63 Neigh | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.25 Comm | 0.0065742 | 0.0065742 | 0.0065742 | 0.0 | 3.50 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.04 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.16 Other | | 0.02145 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447739 -516.73262 -516.73262 412.55135 846.32855 189.5122 201.81331 -516.73262 0 447800 -516.73287 -516.73287 -4.093986 -1.965975 24.314903 -34.630886 -516.73287 0 447900 -516.73288 -516.73288 -1.2840868 0.50320848 -0.91062648 -3.4448425 -516.73288 0 448000 -516.73288 -516.73288 -0.39226501 -0.89257579 -0.49879505 0.21457581 -516.73288 0 448075 -516.73288 -516.73288 0.12368683 0.16718602 0.19078648 0.013087989 -516.73288 0 Loop time of 0.149314 on 1 procs for 336 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 = -516.732624318 -516.732879771 -516.732879771 Force two-norm initial, final = 0.709229 0.000209833 Force max component initial, final = 0.672139 0.00015156 Final line search alpha, max atom move = 1 0.00015156 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12292 | 0.12292 | 0.12292 | 0.0 | 82.32 Neigh | 0.0032299 | 0.0032299 | 0.0032299 | 0.0 | 2.16 Comm | 0.0056541 | 0.0056541 | 0.0056541 | 0.0 | 3.79 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.03 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.17 Other | | 0.01722 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 448075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448075 -516.73961 -516.73961 311.84004 562.1541 115.98179 257.38424 -516.73961 0 448100 -516.73992 -516.73992 9.0212424 19.989978 19.531974 -12.458225 -516.73992 0 448200 -516.73995 -516.73995 0.057734854 -0.0081134709 0.0121703 0.16914773 -516.73995 0 448300 -516.73995 -516.73995 0.090844301 0.072304449 0.09671259 0.10351586 -516.73995 0 448400 -516.73995 -516.73995 0.046411968 -0.06089537 0.075884069 0.12424721 -516.73995 0 448500 -516.73995 -516.73995 -0.00057871455 0.00071617369 -0.00099847228 -0.0014538451 -516.73995 0 448600 -516.73995 -516.73995 -1.3567673e-05 -1.4960492e-05 -1.1238079e-05 -1.4504449e-05 -516.73995 0 448700 -516.73995 -516.73995 -3.7032043e-06 -5.284849e-06 -3.8413787e-06 -1.9833853e-06 -516.73995 0 448800 -516.73995 -516.73995 -4.1505542e-08 -7.9234119e-09 -4.8586531e-08 -6.8006683e-08 -516.73995 0 448813 -516.73995 -516.73995 -1.4125488e-08 -1.677045e-08 -8.5311588e-09 -1.7074855e-08 -516.73995 0 Loop time of 0.305869 on 1 procs for 738 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.739611023 -516.739947371 -516.739947371 Force two-norm initial, final = 0.505117 2.42558e-11 Force max component initial, final = 0.446563 1.35661e-11 Final line search alpha, max atom move = 1 1.35661e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24617 | 0.24617 | 0.24617 | 0.0 | 80.48 Neigh | 0.0084534 | 0.0084534 | 0.0084534 | 0.0 | 2.76 Comm | 0.012622 | 0.012622 | 0.012622 | 0.0 | 4.13 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.04 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.18 Other | | 0.03795 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 448813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448813 -516.73274 -516.73274 314.17237 492.6849 80.510725 369.32149 -516.73274 0 448900 -516.73343 -516.73343 -38.59157 -10.229631 -36.000813 -69.544266 -516.73343 0 449000 -516.73343 -516.73343 -0.069243066 -0.239278 0.02621616 0.0053326413 -516.73343 0 449100 -516.73343 -516.73343 -0.073792183 -0.041623999 -0.091940013 -0.087812538 -516.73343 0 449152 -516.73343 -516.73343 -0.018429753 -0.0095003109 -0.030854435 -0.014934513 -516.73343 0 Loop time of 0.143106 on 1 procs for 339 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 = -516.732739657 -516.733433047 -516.733433047 Force two-norm initial, final = 0.50476 3.36044e-05 Force max component initial, final = 0.391458 2.45213e-05 Final line search alpha, max atom move = 1 2.45213e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11157 | 0.11157 | 0.11157 | 0.0 | 77.96 Neigh | 0.0074873 | 0.0074873 | 0.0074873 | 0.0 | 5.23 Comm | 0.0061364 | 0.0061364 | 0.0061364 | 0.0 | 4.29 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.17 Other | | 0.01763 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 449152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449152 -516.72186 -516.72186 236.19928 314.83113 23.105649 370.66107 -516.72186 0 449200 -516.72252 -516.72252 4.8112949 13.843383 9.364112 -8.7736097 -516.72252 0 449300 -516.72256 -516.72256 -0.0075989935 0.061657471 -0.28468512 0.20023067 -516.72256 0 449400 -516.72256 -516.72256 0.094331048 0.13860628 0.0054024883 0.13898438 -516.72256 0 449500 -516.72256 -516.72256 0.024460122 0.014696973 0.042296853 0.016386539 -516.72256 0 449600 -516.72256 -516.72256 0.00089154725 0.0013265654 0.0070632985 -0.0057152221 -516.72256 0 449700 -516.72256 -516.72256 1.4267357e-05 1.8017555e-05 1.3663252e-05 1.1121263e-05 -516.72256 0 449800 -516.72256 -516.72256 7.8622939e-08 8.7743995e-08 5.8063606e-08 9.0061215e-08 -516.72256 0 449848 -516.72256 -516.72256 -1.2331976e-08 -5.6719329e-08 -6.1516136e-09 2.5875014e-08 -516.72256 0 Loop time of 0.294346 on 1 procs for 696 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 = -516.721861187 -516.722563535 -516.722563535 Force two-norm initial, final = 0.401826 5.07389e-11 Force max component initial, final = 0.294574 4.50807e-11 Final line search alpha, max atom move = 1 4.50807e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23013 | 0.23013 | 0.23013 | 0.0 | 78.18 Neigh | 0.012782 | 0.012782 | 0.012782 | 0.0 | 4.34 Comm | 0.012777 | 0.012777 | 0.012777 | 0.0 | 4.34 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.04 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.18 Other | | 0.03801 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 449848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449848 -516.70607 -516.70607 86.815945 -13.903707 -34.928755 309.2803 -516.70607 0 449900 -516.70655 -516.70655 23.843223 52.062058 33.794421 -14.326811 -516.70655 0 450000 -516.70656 -516.70656 -4.8961671 -7.7584251 -4.0656788 -2.8643973 -516.70656 0 450100 -516.70656 -516.70656 -0.031949183 -0.028631096 -0.02810854 -0.039107914 -516.70656 0 450200 -516.70656 -516.70656 -0.012354611 -0.018602858 -0.021274605 0.0028136309 -516.70656 0 450300 -516.70656 -516.70656 -1.8906392e-06 -1.0727453e-05 4.3600413e-06 6.9549442e-07 -516.70656 0 450400 -516.70656 -516.70656 1.3121921e-07 1.7104567e-07 1.5105041e-07 7.1561536e-08 -516.70656 0 450474 -516.70656 -516.70656 -5.4524603e-09 2.5188605e-08 1.4028978e-08 -5.5574965e-08 -516.70656 0 Loop time of 0.256977 on 1 procs for 626 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.70606626 -516.706564842 -516.706564842 Force two-norm initial, final = 0.264161 5.04659e-11 Force max component initial, final = 0.245841 4.41747e-11 Final line search alpha, max atom move = 1 4.41747e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19845 | 0.19845 | 0.19845 | 0.0 | 77.22 Neigh | 0.014511 | 0.014511 | 0.014511 | 0.0 | 5.65 Comm | 0.011197 | 0.011197 | 0.011197 | 0.0 | 4.36 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.03 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.19 Other | | 0.03226 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 450474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450474 -516.6831 -516.6831 -130.9731 -457.93178 -142.92216 207.93464 -516.6831 0 450500 -516.68334 -516.68334 -7.1364728 -11.301231 -3.5829121 -6.5252749 -516.68334 0 450600 -516.68337 -516.68337 0.30286225 -0.55228493 0.78561123 0.67526044 -516.68337 0 450700 -516.68337 -516.68337 0.53253989 -0.28801884 1.4608491 0.42478936 -516.68337 0 450800 -516.68337 -516.68337 0.16201726 0.34928371 -0.11959696 0.25636504 -516.68337 0 450900 -516.68337 -516.68337 0.0033114776 0.0012684416 0.00017686219 0.008489129 -516.68337 0 450973 -516.68337 -516.68337 0.00043567682 0.00020563492 0.0020139559 -0.00091256034 -516.68337 0 Loop time of 0.207011 on 1 procs for 499 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 = -516.68310065 -516.683365332 -516.683365332 Force two-norm initial, final = 0.42043 1.81789e-06 Force max component initial, final = 0.364039 1.60096e-06 Final line search alpha, max atom move = 1 1.60096e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16532 | 0.16532 | 0.16532 | 0.0 | 79.86 Neigh | 0.0074215 | 0.0074215 | 0.0074215 | 0.0 | 3.59 Comm | 0.0083582 | 0.0083582 | 0.0083582 | 0.0 | 4.04 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.20 Other | | 0.02542 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 31 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 : 450973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450973 -516.65117 -516.65117 -293.95004 -781.04556 -270.29318 169.48862 -516.65117 0 451000 -516.65138 -516.65138 -31.335889 -3.7631841 -49.265127 -40.979357 -516.65138 0 451100 -516.6514 -516.6514 0.69102187 0.64890381 0.83710256 0.58705923 -516.6514 0 451200 -516.6514 -516.6514 0.17363276 0.30573487 0.0075499945 0.20761342 -516.6514 0 451300 -516.6514 -516.6514 0.0074103639 0.0049654315 0.030349196 -0.013083536 -516.6514 0 451400 -516.6514 -516.6514 -1.9046334e-05 -0.0012180893 0.00096097235 0.00019997794 -516.6514 0 451500 -516.6514 -516.6514 5.8900997e-06 -1.7279644e-05 2.8523897e-05 6.426046e-06 -516.6514 0 451600 -516.6514 -516.6514 -1.5394944e-08 -1.7481178e-08 -1.121001e-08 -1.7493645e-08 -516.6514 0 451700 -516.6514 -516.6514 -2.0620598e-09 -3.2817716e-09 -1.8520617e-09 -1.0523459e-09 -516.6514 0 451705 -516.6514 -516.6514 2.7617681e-09 5.785109e-09 4.0559466e-09 -1.5557511e-09 -516.6514 0 Loop time of 0.33655 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.651171565 -516.651400836 -516.651400836 Force two-norm initial, final = 0.672475 6.19902e-12 Force max component initial, final = 0.620883 4.59941e-12 Final line search alpha, max atom move = 1 4.59941e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27977 | 0.27977 | 0.27977 | 0.0 | 83.13 Neigh | 0.0071518 | 0.0071518 | 0.0071518 | 0.0 | 2.13 Comm | 0.011993 | 0.011993 | 0.011993 | 0.0 | 3.56 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.16 Other | | 0.03698 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 451705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451705 -516.60804 -516.60804 -437.45708 -1053.8613 -395.01943 136.50948 -516.60804 0 451800 -516.60828 -516.60828 0.1128311 6.5081742 -7.5076553 1.3379744 -516.60828 0 451900 -516.60828 -516.60828 -0.28461695 0.75492 -1.7162568 0.10748589 -516.60828 0 452000 -516.60828 -516.60828 -0.31638707 -0.5170115 -0.81215142 0.3800017 -516.60828 0 452100 -516.60828 -516.60828 -0.20907693 -0.36337707 -0.10971057 -0.15414314 -516.60828 0 452200 -516.60828 -516.60828 0.00063905109 0.0051712061 -0.015374936 0.012120883 -516.60828 0 452300 -516.60828 -516.60828 5.879622e-05 8.0101204e-05 6.0266138e-05 3.6021317e-05 -516.60828 0 452305 -516.60828 -516.60828 -0.00023344237 -0.00033583083 0.00031771548 -0.00068221177 -516.60828 0 Loop time of 0.273927 on 1 procs for 600 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 = -516.608040823 -516.608281842 -516.608281842 Force two-norm initial, final = 0.901952 6.55718e-07 Force max component initial, final = 0.837647 5.42049e-07 Final line search alpha, max atom move = 1 5.42049e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22933 | 0.22933 | 0.22933 | 0.0 | 83.72 Neigh | 0.0042505 | 0.0042505 | 0.0042505 | 0.0 | 1.55 Comm | 0.0096996 | 0.0096996 | 0.0096996 | 0.0 | 3.54 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.17 Other | | 0.0301 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 452305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452305 -516.59541 -516.59541 55.724088 72.22128 -322.40624 417.35722 -516.59541 0 452400 -516.59615 -516.59615 0.61925126 3.2191817 -2.9621056 1.6006778 -516.59615 0 452500 -516.59616 -516.59616 -0.8479435 -0.94871414 -2.0284338 0.43331744 -516.59616 0 452600 -516.59616 -516.59616 -0.17310118 -0.28078483 -0.07937172 -0.15914698 -516.59616 0 452700 -516.59616 -516.59616 0.0088255457 0.0012345409 0.0077474598 0.017494636 -516.59616 0 452787 -516.59616 -516.59616 0.00084329838 -0.011672594 0.0072609431 0.0069415458 -516.59616 0 Loop time of 0.229815 on 1 procs for 482 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 = -516.595413276 -516.59615581 -516.59615581 Force two-norm initial, final = 0.436576 1.23794e-05 Force max component initial, final = 0.33166 9.27624e-06 Final line search alpha, max atom move = 1 9.27624e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18666 | 0.18666 | 0.18666 | 0.0 | 81.22 Neigh | 0.0096312 | 0.0096312 | 0.0096312 | 0.0 | 4.19 Comm | 0.0083809 | 0.0083809 | 0.0083809 | 0.0 | 3.65 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.17 Other | | 0.02471 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 452787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452787 -516.54871 -516.54871 -301.17678 -854.6782 -465.22331 416.37116 -516.54871 0 452800 -516.54941 -516.54941 9.0608507 -33.05144 -0.59895416 60.832946 -516.54941 0 452900 -516.5496 -516.5496 -1.9905873 -1.2790766 5.2784679 -9.9711532 -516.5496 0 453000 -516.5496 -516.5496 1.0050494 0.88223793 1.3554082 0.77750219 -516.5496 0 453100 -516.5496 -516.5496 0.10244566 -0.23390392 0.025087824 0.51615308 -516.5496 0 453200 -516.5496 -516.5496 0.1600984 0.20207392 0.15456697 0.12365432 -516.5496 0 453253 -516.5496 -516.5496 -0.0026857707 -0.0019284406 -0.0034066417 -0.0027222298 -516.5496 0 Loop time of 0.221098 on 1 procs for 466 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 = -516.548708763 -516.549604505 -516.549604505 Force two-norm initial, final = 0.848389 3.99119e-06 Force max component initial, final = 0.679248 2.70741e-06 Final line search alpha, max atom move = 1 2.70741e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17803 | 0.17803 | 0.17803 | 0.0 | 80.52 Neigh | 0.011247 | 0.011247 | 0.011247 | 0.0 | 5.09 Comm | 0.0081217 | 0.0081217 | 0.0081217 | 0.0 | 3.67 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.16 Other | | 0.02329 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 453253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453253 -516.50983 -516.50983 -140.42012 -624.45058 -436.73651 639.92673 -516.50983 0 453300 -516.51174 -516.51174 4.2844588 -13.197813 38.843979 -12.79279 -516.51174 0 453400 -516.5119 -516.5119 17.801448 37.268954 26.624215 -10.488826 -516.5119 0 453500 -516.51191 -516.51191 0.0097080612 0.33152265 0.084450657 -0.38684913 -516.51191 0 453600 -516.51191 -516.51191 0.25875186 0.14360507 0.66190877 -0.029258273 -516.51191 0 453700 -516.51191 -516.51191 0.01588997 0.036580975 0.023407121 -0.012318185 -516.51191 0 453800 -516.51191 -516.51191 -0.014049794 -0.0058932972 -0.050595976 0.014339891 -516.51191 0 453900 -516.51191 -516.51191 0.006098846 0.014057231 0.0086390191 -0.0043997122 -516.51191 0 454000 -516.51191 -516.51191 -2.8928809e-05 -7.571851e-05 -4.3031091e-06 -6.7648083e-06 -516.51191 0 454100 -516.51191 -516.51191 -6.5229331e-06 -7.3768512e-06 -7.7119552e-06 -4.4799928e-06 -516.51191 0 454200 -516.51191 -516.51191 -1.0174512e-07 -8.90399e-08 -2.0588843e-07 -1.0307024e-08 -516.51191 0 454242 -516.51191 -516.51191 7.6565647e-09 4.3732828e-09 1.0871049e-08 7.7253623e-09 -516.51191 0 Loop time of 0.476087 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.509831823 -516.511908879 -516.511908879 Force two-norm initial, final = 0.808091 1.27892e-11 Force max component initial, final = 0.508537 8.64069e-12 Final line search alpha, max atom move = 1 8.64069e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38706 | 0.38706 | 0.38706 | 0.0 | 81.30 Neigh | 0.019844 | 0.019844 | 0.019844 | 0.0 | 4.17 Comm | 0.017504 | 0.017504 | 0.017504 | 0.0 | 3.68 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.15 Other | | 0.0508 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 454242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454242 -516.49243 -516.49243 14.141319 -405.12024 -326.35406 773.89826 -516.49243 0 454300 -516.4952 -516.4952 16.749242 25.258842 13.246076 11.742808 -516.4952 0 454400 -516.49528 -516.49528 -3.5510185 -6.3615967 -3.0815529 -1.2099059 -516.49528 0 454500 -516.49528 -516.49528 0.0074827487 0.14083076 -0.19428724 0.075904722 -516.49528 0 454600 -516.49528 -516.49528 4.8828327e-05 0.0014753917 -0.0068199868 0.0054910801 -516.49528 0 454700 -516.49528 -516.49528 4.255998e-06 4.2554746e-05 -1.0661137e-05 -1.9125615e-05 -516.49528 0 454741 -516.49528 -516.49528 -1.1657075e-06 -5.9801483e-05 4.518506e-06 5.1785854e-05 -516.49528 0 Loop time of 0.263254 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 = -516.49243208 -516.495282849 -516.495282849 Force two-norm initial, final = 0.767241 6.31333e-08 Force max component initial, final = 0.615062 4.75421e-08 Final line search alpha, max atom move = 1 4.75421e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20327 | 0.20327 | 0.20327 | 0.0 | 77.21 Neigh | 0.02111 | 0.02111 | 0.02111 | 0.0 | 8.02 Comm | 0.010356 | 0.010356 | 0.010356 | 0.0 | 3.93 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.16 Other | | 0.02802 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454741 -516.49716 -516.49716 -11.027858 -312.75992 -257.7727 537.44904 -516.49716 0 454800 -516.49835 -516.49835 -27.338682 -27.753074 -21.382226 -32.880747 -516.49835 0 454900 -516.4984 -516.4984 2.1683086 -1.6630028 -16.983149 25.151078 -516.4984 0 455000 -516.4984 -516.4984 0.60673796 0.94902801 0.54977689 0.32140898 -516.4984 0 455100 -516.4984 -516.4984 0.06859967 0.15350723 0.01528536 0.037006418 -516.4984 0 455200 -516.4984 -516.4984 -0.0028338727 -0.013862915 -0.0011887086 0.0065500051 -516.4984 0 455300 -516.4984 -516.4984 7.4762081e-05 4.2439648e-05 -0.00046964053 0.00065148713 -516.4984 0 455400 -516.4984 -516.4984 1.0576632e-06 1.0842166e-06 4.1868882e-07 1.6700841e-06 -516.4984 0 455500 -516.4984 -516.4984 6.0229961e-08 -1.2792554e-07 2.7430334e-07 3.4312083e-08 -516.4984 0 455568 -516.4984 -516.4984 -1.2248039e-09 -6.2416526e-09 -4.5104265e-10 3.0182836e-09 -516.4984 0 Loop time of 0.418621 on 1 procs for 827 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 = -516.497157734 -516.498400103 -516.498400103 Force two-norm initial, final = 0.552575 6.46545e-12 Force max component initial, final = 0.427233 4.96259e-12 Final line search alpha, max atom move = 1 4.96259e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3404 | 0.3404 | 0.3404 | 0.0 | 81.32 Neigh | 0.015699 | 0.015699 | 0.015699 | 0.0 | 3.75 Comm | 0.015581 | 0.015581 | 0.015581 | 0.0 | 3.72 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.16 Other | | 0.04616 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 455568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455568 -516.51263 -516.51263 -51.017937 -248.78093 -215.72386 311.45098 -516.51263 0 455600 -516.51297 -516.51297 21.110831 14.552248 -6.2857027 55.065946 -516.51297 0 455700 -516.51301 -516.51301 1.6991992 -8.203843 5.0716909 8.2297497 -516.51301 0 455800 -516.51302 -516.51302 0.49880214 0.61251956 0.74539029 0.13849657 -516.51302 0 455900 -516.51302 -516.51302 -0.12508732 -0.16725097 0.20144245 -0.40945343 -516.51302 0 456000 -516.51302 -516.51302 -0.044226804 -0.34812017 -0.0059904022 0.22143017 -516.51302 0 456100 -516.51302 -516.51302 -0.0095735307 -0.0018414428 -0.017758706 -0.0091204437 -516.51302 0 456200 -516.51302 -516.51302 -0.060479338 -0.044043467 -0.088994099 -0.048400448 -516.51302 0 456300 -516.51302 -516.51302 -0.0029638399 0.0027996443 -0.0020609243 -0.0096302398 -516.51302 0 456400 -516.51302 -516.51302 -0.00014772229 0.00023026996 -4.2794565e-05 -0.00063064226 -516.51302 0 456500 -516.51302 -516.51302 -1.7070672e-06 -7.9921561e-06 -2.5069931e-06 5.3779476e-06 -516.51302 0 456600 -516.51302 -516.51302 -2.2459623e-07 -1.482061e-07 -2.9465147e-07 -2.3093111e-07 -516.51302 0 456700 -516.51302 -516.51302 6.2582266e-09 9.9879327e-09 9.1872472e-09 -4.0050009e-10 -516.51302 0 456704 -516.51302 -516.51302 8.6426775e-09 1.2801405e-09 3.1227863e-09 2.1525106e-08 -516.51302 0 Loop time of 0.55477 on 1 procs for 1136 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.512626476 -516.513018241 -516.513018241 Force two-norm initial, final = 0.369292 1.99967e-11 Force max component initial, final = 0.247608 1.71108e-11 Final line search alpha, max atom move = 1 1.71108e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45084 | 0.45084 | 0.45084 | 0.0 | 81.27 Neigh | 0.018068 | 0.018068 | 0.018068 | 0.0 | 3.26 Comm | 0.020952 | 0.020952 | 0.020952 | 0.0 | 3.78 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.04 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.17 Other | | 0.06378 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 456704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456704 -516.53134 -516.53134 -99.061754 -225.75433 -170.75738 99.326449 -516.53134 0 456800 -516.53138 -516.53138 -0.40495533 2.3681134 -0.33739748 -3.2455819 -516.53138 0 456900 -516.53138 -516.53138 -0.080423634 -0.081125875 -0.11059383 -0.049551202 -516.53138 0 457000 -516.53138 -516.53138 -0.0012604636 -0.0054529202 0.0080540163 -0.0063824868 -516.53138 0 457100 -516.53138 -516.53138 1.2521552e-05 2.9313539e-05 -7.4994593e-05 8.3245711e-05 -516.53138 0 457131 -516.53138 -516.53138 -3.8912545e-08 -6.1755676e-08 5.9432612e-08 -1.1441457e-07 -516.53138 0 Loop time of 0.204191 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.53133681 -516.531384124 -516.531384124 Force two-norm initial, final = 0.240091 2.89959e-10 Force max component initial, final = 0.179482 9.09545e-11 Final line search alpha, max atom move = 1 9.09545e-11 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16728 | 0.16728 | 0.16728 | 0.0 | 81.93 Neigh | 0.0053623 | 0.0053623 | 0.0053623 | 0.0 | 2.63 Comm | 0.0075855 | 0.0075855 | 0.0075855 | 0.0 | 3.71 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.16 Other | | 0.02357 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 457131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457131 -516.54604 -516.54604 -156.90526 -245.76477 -122.58235 -102.36866 -516.54604 0 457200 -516.54607 -516.54607 -1.1258466 -1.7401349 -1.584376 -0.053028956 -516.54607 0 457300 -516.54607 -516.54607 0.17843787 0.36369172 0.29877839 -0.1271565 -516.54607 0 457400 -516.54607 -516.54607 0.0080187305 0.011702307 0.019239794 -0.0068859101 -516.54607 0 457473 -516.54607 -516.54607 -0.0085243065 0.0094378568 0.0033723748 -0.038383151 -516.54607 0 Loop time of 0.166326 on 1 procs for 342 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 = -516.546035433 -516.546071938 -516.546071938 Force two-norm initial, final = 0.234149 3.27248e-05 Force max component initial, final = 0.195383 3.05121e-05 Final line search alpha, max atom move = 1 3.05121e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13696 | 0.13696 | 0.13696 | 0.0 | 82.34 Neigh | 0.0030794 | 0.0030794 | 0.0030794 | 0.0 | 1.85 Comm | 0.0062041 | 0.0062041 | 0.0062041 | 0.0 | 3.73 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.18 Other | | 0.01975 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 457473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457473 -516.55139 -516.55139 -91.340798 -131.92552 -48.827484 -93.269395 -516.55139 0 457500 -516.55141 -516.55141 -1.3006788 0.97154652 5.4775967 -10.351179 -516.55141 0 457600 -516.55142 -516.55142 -0.76887254 0.40262938 -0.32211732 -2.3871297 -516.55142 0 457700 -516.55142 -516.55142 -0.092773032 -0.20670725 -0.011946293 -0.059665557 -516.55142 0 457800 -516.55142 -516.55142 -0.03535193 0.021460247 -0.04498174 -0.082534298 -516.55142 0 457900 -516.55142 -516.55142 -0.0017749324 -0.027321819 -0.017600076 0.039597098 -516.55142 0 458000 -516.55142 -516.55142 3.8059716e-05 5.5421362e-06 7.4120182e-05 3.4516831e-05 -516.55142 0 458100 -516.55142 -516.55142 -9.088334e-08 8.5171253e-08 9.413789e-09 -3.6723506e-07 -516.55142 0 458177 -516.55142 -516.55142 -5.6125248e-09 1.5297824e-08 3.0465613e-08 -6.2601011e-08 -516.55142 0 Loop time of 0.310564 on 1 procs for 704 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 = -516.551387594 -516.551415539 -516.551415539 Force two-norm initial, final = 0.135986 6.12513e-11 Force max component initial, final = 0.104871 4.97614e-11 Final line search alpha, max atom move = 1 4.97614e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25976 | 0.25976 | 0.25976 | 0.0 | 83.64 Neigh | 0.0029855 | 0.0029855 | 0.0029855 | 0.0 | 0.96 Comm | 0.01119 | 0.01119 | 0.01119 | 0.0 | 3.60 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.17 Other | | 0.03599 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458177 -516.54645 -516.54645 84.914502 122.6246 45.343641 86.775266 -516.54645 0 458200 -516.54647 -516.54647 -2.5113369 0.13059772 -0.87231655 -6.7922919 -516.54647 0 458300 -516.54647 -516.54647 -0.2335454 -0.18496411 0.25576024 -0.77143234 -516.54647 0 458400 -516.54647 -516.54647 -0.30553535 0.11121325 -0.69130191 -0.33651738 -516.54647 0 458500 -516.54647 -516.54647 -0.12208608 -0.027800595 -0.071146226 -0.26731143 -516.54647 0 458600 -516.54647 -516.54647 -0.0013438877 0.02315495 -0.11672865 0.089542041 -516.54647 0 458700 -516.54647 -516.54647 6.271856e-05 6.2013695e-05 0.00014476902 -1.8627035e-05 -516.54647 0 458720 -516.54647 -516.54647 0.00032380214 0.00040732478 0.00020272839 0.00036135323 -516.54647 0 Loop time of 0.239501 on 1 procs for 543 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.546445259 -516.546469457 -516.546469457 Force two-norm initial, final = 0.126426 4.6317e-07 Force max component initial, final = 0.0974723 3.23782e-07 Final line search alpha, max atom move = 1 3.23782e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20155 | 0.20155 | 0.20155 | 0.0 | 84.15 Neigh | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.46 Comm | 0.0085552 | 0.0085552 | 0.0085552 | 0.0 | 3.57 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.04 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.17 Other | | 0.0278 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 458720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458720 -516.53203 -516.53203 154.43653 241.3656 120.08034 101.86366 -516.53203 0 458800 -516.53207 -516.53207 0.24845861 0.8006182 0.2324261 -0.28766846 -516.53207 0 458900 -516.53207 -516.53207 0.0080823929 0.22418628 0.12042633 -0.32036543 -516.53207 0 459000 -516.53207 -516.53207 -0.00039047917 -0.0029402141 -0.0065309674 0.008299744 -516.53207 0 459100 -516.53207 -516.53207 0.00015101697 -0.034932365 0.030781912 0.0046035041 -516.53207 0 459200 -516.53207 -516.53207 0.00050650262 2.5799231e-05 0.00085029155 0.00064341709 -516.53207 0 459300 -516.53207 -516.53207 5.5191016e-06 -4.3474348e-06 1.2880464e-06 1.9616693e-05 -516.53207 0 459314 -516.53207 -516.53207 1.2957337e-06 8.4100804e-06 -6.6035307e-06 2.0806512e-06 -516.53207 0 Loop time of 0.268628 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.53203131 -516.532069473 -516.532069473 Force two-norm initial, final = 0.230239 8.77421e-09 Force max component initial, final = 0.191868 6.68556e-09 Final line search alpha, max atom move = 1 6.68556e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22424 | 0.22424 | 0.22424 | 0.0 | 83.48 Neigh | 0.0034604 | 0.0034604 | 0.0034604 | 0.0 | 1.29 Comm | 0.009897 | 0.009897 | 0.009897 | 0.0 | 3.68 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.18 Other | | 0.03048 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 459314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459314 -516.51367 -516.51367 105.43675 230.4541 169.25384 -83.397701 -516.51367 0 459400 -516.51371 -516.51371 -1.8321573 -3.6087038 -2.1444789 0.25671073 -516.51371 0 459500 -516.51371 -516.51371 -0.80800537 -0.61671766 -0.88307362 -0.92422482 -516.51371 0 459600 -516.51371 -516.51371 -0.073497354 -0.25313131 0.19677589 -0.16413664 -516.51371 0 459700 -516.51371 -516.51371 -0.053451056 -0.068442583 -0.056136519 -0.035774066 -516.51371 0 459800 -516.51371 -516.51371 -0.0085951754 -0.013423468 -0.014005594 0.0016435355 -516.51371 0 459900 -516.51371 -516.51371 0.00029156549 -0.00097845796 -0.0016533211 0.0035064755 -516.51371 0 460000 -516.51371 -516.51371 0.00017925198 0.00082652031 9.8405256e-05 -0.00038716962 -516.51371 0 460095 -516.51371 -516.51371 -2.1550991e-07 5.2721625e-06 -2.3517971e-06 -3.5668951e-06 -516.51371 0 Loop time of 0.351272 on 1 procs for 781 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 = -516.513668935 -516.513707852 -516.513707852 Force two-norm initial, final = 0.237966 5.67273e-09 Force max component initial, final = 0.183211 4.19128e-09 Final line search alpha, max atom move = 1 4.19128e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29495 | 0.29495 | 0.29495 | 0.0 | 83.96 Neigh | 0.0024962 | 0.0024962 | 0.0024962 | 0.0 | 0.71 Comm | 0.012832 | 0.012832 | 0.012832 | 0.0 | 3.65 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.18 Other | | 0.04028 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460095 -516.49847 -516.49847 68.253027 263.04045 214.78752 -273.06889 -516.49847 0 460100 -516.49868 -516.49868 -49.918493 -52.352953 -5.4473004 -91.955226 -516.49868 0 460200 -516.4988 -516.4988 -1.9253213 -1.9876277 0.40902673 -4.197363 -516.4988 0 460300 -516.4988 -516.4988 -0.20358744 0.23889529 -0.27024565 -0.57941196 -516.4988 0 460400 -516.4988 -516.4988 0.0003996549 -0.0057525162 0.0012039991 0.0057474817 -516.4988 0 460500 -516.4988 -516.4988 -1.11186e-07 1.0667804e-05 1.1713344e-05 -2.2714706e-05 -516.4988 0 460600 -516.4988 -516.4988 2.7878411e-11 -5.1041725e-09 -4.256441e-09 9.4442487e-09 -516.4988 0 460700 -516.4988 -516.4988 3.0846501e-08 7.8873415e-09 5.9870207e-09 7.8665142e-08 -516.4988 0 460800 -516.4988 -516.4988 -8.3883666e-09 -1.9709423e-08 5.1091851e-09 -1.0564862e-08 -516.4988 0 460813 -516.4988 -516.4988 -2.9438551e-09 -6.8901463e-09 -9.7576148e-10 -9.6565756e-10 -516.4988 0 Loop time of 0.380567 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.498466125 -516.498802851 -516.498802851 Force two-norm initial, final = 0.353677 6.05845e-12 Force max component initial, final = 0.217099 5.4774e-12 Final line search alpha, max atom move = 1 5.4774e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31796 | 0.31796 | 0.31796 | 0.0 | 83.55 Neigh | 0.012815 | 0.012815 | 0.012815 | 0.0 | 3.37 Comm | 0.012495 | 0.012495 | 0.012495 | 0.0 | 3.28 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.14 Other | | 0.03666 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 460813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460813 -516.49402 -516.49402 42.447187 337.92497 256.94756 -467.53098 -516.49402 0 460900 -516.49507 -516.49507 -6.8210789 -4.9924929 -11.343131 -4.1276134 -516.49507 0 461000 -516.49509 -516.49509 -0.93974956 -2.8183914 -0.93656277 0.93570549 -516.49509 0 461100 -516.49509 -516.49509 0.25620401 -1.1574292 -0.061111924 1.9871532 -516.49509 0 461200 -516.49509 -516.49509 0.28826147 0.050581207 -0.15308384 0.96728704 -516.49509 0 461300 -516.49509 -516.49509 0.01683562 0.0064675957 0.042539438 0.0014998266 -516.49509 0 461400 -516.49509 -516.49509 0.011738598 -0.012956225 0.029470319 0.0187017 -516.49509 0 461500 -516.49509 -516.49509 0.016332187 0.058706017 -0.0024217694 -0.0072876875 -516.49509 0 461600 -516.49509 -516.49509 9.0376919e-07 5.9631836e-06 1.1078136e-05 -1.4330012e-05 -516.49509 0 461700 -516.49509 -516.49509 4.1584637e-06 -2.18477e-07 5.9562816e-06 6.7375865e-06 -516.49509 0 461800 -516.49509 -516.49509 -1.666712e-09 -2.1704467e-08 -1.3233623e-09 1.8027693e-08 -516.49509 0 461900 -516.49509 -516.49509 8.2056011e-09 -1.8400471e-08 1.7997343e-08 2.5019931e-08 -516.49509 0 461920 -516.49509 -516.49509 6.2482501e-09 -1.1468183e-08 8.5646997e-09 2.1648233e-08 -516.49509 0 Loop time of 0.522892 on 1 procs for 1107 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.494024865 -516.495090191 -516.495090191 Force two-norm initial, final = 0.516169 2.35848e-11 Force max component initial, final = 0.371694 1.7213e-11 Final line search alpha, max atom move = 1 1.7213e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43195 | 0.43195 | 0.43195 | 0.0 | 82.61 Neigh | 0.014259 | 0.014259 | 0.014259 | 0.0 | 2.73 Comm | 0.018902 | 0.018902 | 0.018902 | 0.0 | 3.61 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.16 Other | | 0.05679 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 461920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461920 -516.50828 -516.50828 6.7187413 415.43734 297.471 -692.75212 -516.50828 0 462000 -516.5108 -516.5108 -12.34928 -12.696395 -21.363049 -2.9883975 -516.5108 0 462100 -516.51082 -516.51082 -0.20494365 -0.2345424 0.47882057 -0.85910912 -516.51082 0 462200 -516.51082 -516.51082 -1.2361543 -2.0243972 0.61678887 -2.3008545 -516.51082 0 462300 -516.51082 -516.51082 0.031675407 -0.42867059 -0.030333113 0.55402993 -516.51082 0 462400 -516.51082 -516.51082 0.085397655 0.030231723 0.065794562 0.16016668 -516.51082 0 462500 -516.51082 -516.51082 0.003508102 -0.0023998432 0.015297047 -0.0023728976 -516.51082 0 462574 -516.51082 -516.51082 0.0054499417 0.0084732752 0.0097416451 -0.0018650953 -516.51082 0 Loop time of 0.312477 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.508276127 -516.510820526 -516.510820526 Force two-norm initial, final = 0.706714 1.17541e-05 Force max component initial, final = 0.550691 7.74177e-06 Final line search alpha, max atom move = 1 7.74177e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25448 | 0.25448 | 0.25448 | 0.0 | 81.44 Neigh | 0.012475 | 0.012475 | 0.012475 | 0.0 | 3.99 Comm | 0.01147 | 0.01147 | 0.01147 | 0.0 | 3.67 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.16 Other | | 0.03348 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462574 -516.54559 -516.54559 82.539584 559.75351 386.51468 -698.64944 -516.54559 0 462600 -516.54765 -516.54765 71.501927 -54.755236 230.27901 38.982008 -516.54765 0 462700 -516.54791 -516.54791 2.0764469 12.427563 -1.615947 -4.5822751 -516.54791 0 462800 -516.54792 -516.54792 1.183253 1.4709069 2.2691184 -0.19026635 -516.54792 0 462900 -516.54792 -516.54792 0.032338814 0.00073328493 0.070742814 0.025540344 -516.54792 0 462905 -516.54792 -516.54792 -0.048966096 0.0092328219 -0.12369067 -0.032440438 -516.54792 0 Loop time of 0.163364 on 1 procs for 331 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 = -516.545589614 -516.547915248 -516.547915248 Force two-norm initial, final = 0.795554 0.000104696 Force max component initial, final = 0.555263 9.8285e-05 Final line search alpha, max atom move = 1 9.8285e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12571 | 0.12571 | 0.12571 | 0.0 | 76.95 Neigh | 0.014461 | 0.014461 | 0.014461 | 0.0 | 8.85 Comm | 0.006294 | 0.006294 | 0.006294 | 0.0 | 3.85 Output | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.04 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.15 Other | | 0.01659 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 462905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462905 -516.59341 -516.59341 269.69098 803.46202 453.7785 -448.16757 -516.59341 0 463000 -516.59436 -516.59436 1.9195839 8.0435233 -3.0173962 0.73262472 -516.59436 0 463100 -516.59439 -516.59439 -0.96369192 -0.92273498 -2.01687 0.048529214 -516.59439 0 463200 -516.59439 -516.59439 -0.0040754928 0.11990628 0.019563883 -0.15169664 -516.59439 0 463279 -516.59439 -516.59439 -0.030339228 -0.025207232 -0.023776244 -0.042034209 -516.59439 0 Loop time of 0.187021 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 = -516.593413917 -516.594386354 -516.594386354 Force two-norm initial, final = 0.823679 4.63715e-05 Force max component initial, final = 0.638495 3.34148e-05 Final line search alpha, max atom move = 1 3.34148e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14669 | 0.14669 | 0.14669 | 0.0 | 78.43 Neigh | 0.014291 | 0.014291 | 0.014291 | 0.0 | 7.64 Comm | 0.0070162 | 0.0070162 | 0.0070162 | 0.0 | 3.75 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.15 Other | | 0.0187 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 463279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463279 -516.63675 -516.63675 390.90083 1061.4385 382.93022 -271.66625 -516.63675 0 463300 -516.63719 -516.63719 -20.039237 -17.869844 -16.690419 -25.557448 -516.63719 0 463400 -516.63725 -516.63725 -0.6153343 1.9518441 -6.9875779 3.1897309 -516.63725 0 463500 -516.63725 -516.63725 -0.15813562 -0.28610435 0.012864006 -0.20116653 -516.63725 0 463600 -516.63725 -516.63725 0.031669622 -0.16052137 0.17389252 0.081637721 -516.63725 0 463700 -516.63725 -516.63725 -0.027408267 -0.041733541 -0.023353604 -0.017137655 -516.63725 0 463712 -516.63725 -516.63725 -0.0039622059 -0.0058388227 -0.0034769691 -0.0025708257 -516.63725 0 Loop time of 0.21198 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.636754632 -516.637245954 -516.637245954 Force two-norm initial, final = 0.925311 9.7752e-06 Force max component initial, final = 0.843564 4.63947e-06 Final line search alpha, max atom move = 1 4.63947e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16751 | 0.16751 | 0.16751 | 0.0 | 79.02 Neigh | 0.013154 | 0.013154 | 0.013154 | 0.0 | 6.21 Comm | 0.0082903 | 0.0082903 | 0.0082903 | 0.0 | 3.91 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.15 Other | | 0.02264 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463712 -516.67179 -516.67179 237.66603 801.31555 252.05967 -340.37713 -516.67179 0 463800 -516.67241 -516.67241 -2.5660015 -3.0026712 -2.6507946 -2.0445386 -516.67241 0 463900 -516.67241 -516.67241 -0.54942968 -0.32722536 -0.80442796 -0.51663571 -516.67241 0 464000 -516.67241 -516.67241 -0.030115247 -0.14600506 0.00044641154 0.055212903 -516.67241 0 464100 -516.67241 -516.67241 -0.018775853 -0.090907839 -0.026987472 0.061567752 -516.67241 0 464200 -516.67241 -516.67241 -0.0028309409 -0.003051902 -0.0065253732 0.0010844526 -516.67241 0 464300 -516.67241 -516.67241 -0.0046540453 -0.0038190712 -0.0041323337 -0.0060107311 -516.67241 0 464312 -516.67241 -516.67241 -0.009497006 -0.018035463 -0.0085500945 -0.0019054602 -516.67241 0 Loop time of 0.294914 on 1 procs for 600 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 = -516.671789871 -516.672412174 -516.672412174 Force two-norm initial, final = 0.726068 1.78387e-05 Force max component initial, final = 0.636941 1.43329e-05 Final line search alpha, max atom move = 1 1.43329e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23717 | 0.23717 | 0.23717 | 0.0 | 80.42 Neigh | 0.010962 | 0.010962 | 0.010962 | 0.0 | 3.72 Comm | 0.011406 | 0.011406 | 0.011406 | 0.0 | 3.87 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.17 Other | | 0.03477 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 464312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464312 -516.70138 -516.70138 52.496727 467.77451 122.72176 -433.00609 -516.70138 0 464400 -516.70225 -516.70225 29.793901 20.256815 53.30715 15.817738 -516.70225 0 464500 -516.70226 -516.70226 0.31344895 0.13003978 1.1584318 -0.34812477 -516.70226 0 464600 -516.70226 -516.70226 -0.013774472 0.016363795 -0.20401568 0.14632847 -516.70226 0 464700 -516.70226 -516.70226 -4.2328572e-05 -3.924773e-05 -2.3929064e-05 -6.3808922e-05 -516.70226 0 464800 -516.70226 -516.70226 8.513973e-08 4.9766575e-07 3.2750731e-07 -5.6975388e-07 -516.70226 0 464802 -516.70226 -516.70226 1.4722645e-07 1.4909496e-07 1.2127754e-07 1.7130685e-07 -516.70226 0 Loop time of 0.270017 on 1 procs for 490 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 = -516.701380468 -516.702263451 -516.702263451 Force two-norm initial, final = 0.528158 2.25436e-10 Force max component initial, final = 0.371846 1.36199e-10 Final line search alpha, max atom move = 1 1.36199e-10 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20374 | 0.20374 | 0.20374 | 0.0 | 75.45 Neigh | 0.020829 | 0.020829 | 0.020829 | 0.0 | 7.71 Comm | 0.011514 | 0.011514 | 0.011514 | 0.0 | 4.26 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.17 Other | | 0.03339 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 464802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464802 -516.72616 -516.72616 -230.20141 -67.281108 -7.7634271 -615.55969 -516.72616 0 464900 -516.72783 -516.72783 -0.44448343 1.7146711 -0.29341006 -2.7547113 -516.72783 0 465000 -516.72784 -516.72784 3.151497 4.2615214 2.5516251 2.6413443 -516.72784 0 465100 -516.72784 -516.72784 -0.074589565 -0.054599765 -0.060926477 -0.10824245 -516.72784 0 465200 -516.72784 -516.72784 -0.0014552729 -0.0045235242 0.0036554894 -0.0034977838 -516.72784 0 465300 -516.72784 -516.72784 -0.00063242035 0.00072034709 -0.0023640195 -0.00025358869 -516.72784 0 465400 -516.72784 -516.72784 -0.00017281697 -0.00024999312 -6.2216679e-05 -0.00020624111 -516.72784 0 465500 -516.72784 -516.72784 -9.0664846e-06 -8.238509e-07 -1.4771118e-05 -1.1604485e-05 -516.72784 0 465590 -516.72784 -516.72784 2.5807503e-09 7.6460335e-09 -3.0139631e-09 3.1101805e-09 -516.72784 0 Loop time of 0.405272 on 1 procs for 788 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 = -516.726156397 -516.727836829 -516.727836829 Force two-norm initial, final = 0.516884 2.27414e-11 Force max component initial, final = 0.4893 6.07628e-12 Final line search alpha, max atom move = 1 6.07628e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31135 | 0.31135 | 0.31135 | 0.0 | 76.83 Neigh | 0.017103 | 0.017103 | 0.017103 | 0.0 | 4.22 Comm | 0.025403 | 0.025403 | 0.025403 | 0.0 | 6.27 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.17 Other | | 0.05062 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 465590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465590 -516.74733 -516.74733 -408.03289 -442.0228 -67.82111 -714.25477 -516.74733 0 465600 -516.74901 -516.74901 -165.9929 -15.645002 -7.2556378 -475.07805 -516.74901 0 465700 -516.7496 -516.7496 5.6715948 13.195912 -0.83828706 4.657159 -516.7496 0 465800 -516.74961 -516.74961 1.0617305 1.6565325 1.9716565 -0.44299757 -516.74961 0 465900 -516.74961 -516.74961 0.46385767 1.769759 -0.89708584 0.51889984 -516.74961 0 466000 -516.74961 -516.74961 -0.093140853 -0.15260677 -0.088403994 -0.038411793 -516.74961 0 466100 -516.74961 -516.74961 -1.2567445e-06 -0.00088439872 -0.0012035053 0.0020841338 -516.74961 0 466199 -516.74961 -516.74961 8.3566469e-06 -6.6890711e-05 -0.00013622651 0.00022818716 -516.74961 0 Loop time of 0.309963 on 1 procs for 609 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 = -516.747330664 -516.749612825 -516.749612825 Force two-norm initial, final = 0.69364 2.18449e-07 Force max component initial, final = 0.567619 1.81321e-07 Final line search alpha, max atom move = 1 1.81321e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23939 | 0.23939 | 0.23939 | 0.0 | 77.23 Neigh | 0.019106 | 0.019106 | 0.019106 | 0.0 | 6.16 Comm | 0.012993 | 0.012993 | 0.012993 | 0.0 | 4.19 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.04 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.18 Other | | 0.03781 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466199 -516.76679 -516.76679 -436.24373 -564.91855 -76.992591 -666.82003 -516.76679 0 466200 -516.76686 -516.76686 30.667208 -57.882797 231.61886 -81.734441 -516.76686 0 466300 -516.76868 -516.76868 25.237868 4.4503157 38.565529 32.697759 -516.76868 0 466400 -516.7687 -516.7687 -1.0498029 -2.6651913 2.8902918 -3.3745092 -516.7687 0 466500 -516.7687 -516.7687 1.7999358 0.2090079 3.954681 1.2361186 -516.7687 0 466600 -516.7687 -516.7687 0.62427328 0.61460315 0.62724929 0.63096742 -516.7687 0 466700 -516.7687 -516.7687 -0.11307366 0.051313351 0.052787423 -0.44332174 -516.7687 0 466800 -516.7687 -516.7687 -0.04889049 -0.14956893 0.086007212 -0.083109755 -516.7687 0 466900 -516.7687 -516.7687 -0.012029902 -0.011640037 0.0094989513 -0.033948619 -516.7687 0 467000 -516.7687 -516.7687 -0.0027692895 -0.0074963526 0.0020692145 -0.0028807304 -516.7687 0 467053 -516.7687 -516.7687 0.00089501769 0.0034669288 -0.0010897227 0.000307847 -516.7687 0 Loop time of 0.460406 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 = -516.766791212 -516.768699625 -516.768699625 Force two-norm initial, final = 0.716298 7.01193e-06 Force max component initial, final = 0.529732 2.75362e-06 Final line search alpha, max atom move = 1 2.75362e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35748 | 0.35748 | 0.35748 | 0.0 | 77.64 Neigh | 0.028924 | 0.028924 | 0.028924 | 0.0 | 6.28 Comm | 0.01866 | 0.01866 | 0.01866 | 0.0 | 4.05 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.17 Other | | 0.05441 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467053 -516.77391 -516.77391 -345.50583 -526.50177 -37.27008 -472.74565 -516.77391 0 467100 -516.77475 -516.77475 11.827129 29.406727 9.0470807 -2.9724221 -516.77475 0 467200 -516.7748 -516.7748 -3.8580753 -6.8236889 5.5911323 -10.341669 -516.7748 0 467300 -516.7748 -516.7748 1.66416 2.2447787 -0.072194876 2.8198962 -516.7748 0 467400 -516.7748 -516.7748 -0.8157097 0.60556194 -1.6812125 -1.3714785 -516.7748 0 467500 -516.7748 -516.7748 -0.32672929 -0.63720267 -0.11307961 -0.22990558 -516.7748 0 467600 -516.7748 -516.7748 -0.054552138 0.05012095 -0.17212335 -0.041654017 -516.7748 0 467700 -516.7748 -516.7748 -0.065779723 -0.13524335 0.007171655 -0.069267478 -516.7748 0 467800 -516.7748 -516.7748 -3.0539176e-05 0.0015865018 -0.00080206837 -0.00087605098 -516.7748 0 467900 -516.7748 -516.7748 1.3095461e-05 -0.00020537282 0.00016202348 8.2635725e-05 -516.7748 0 468000 -516.7748 -516.7748 6.4955316e-08 3.3520215e-08 8.6756748e-08 7.4588986e-08 -516.7748 0 468004 -516.7748 -516.7748 -2.2797096e-09 -3.0907821e-09 1.201834e-09 -4.9501806e-09 -516.7748 0 Loop time of 0.55236 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.773909161 -516.774798811 -516.774798811 Force two-norm initial, final = 0.573694 3.10797e-11 Force max component initial, final = 0.418114 8.04778e-12 Final line search alpha, max atom move = 1 8.04778e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43979 | 0.43979 | 0.43979 | 0.0 | 79.62 Neigh | 0.023407 | 0.023407 | 0.023407 | 0.0 | 4.24 Comm | 0.021458 | 0.021458 | 0.021458 | 0.0 | 3.88 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.04 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.17 Other | | 0.06655 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 Neighbor list builds = 79 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 : 468004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468004 -516.75948 -516.75948 -372.67166 -779.58781 -47.009825 -291.41735 -516.75948 0 468100 -516.75983 -516.75983 1.3143144 0.97868514 1.3956387 1.5686194 -516.75983 0 468200 -516.75984 -516.75984 -1.2203315 -2.2017232 -1.5049697 0.045698317 -516.75984 0 468300 -516.75984 -516.75984 -0.075958293 0.052922235 -0.2199237 -0.060873416 -516.75984 0 468400 -516.75984 -516.75984 0.0064989934 -0.04722544 0.11408462 -0.047362195 -516.75984 0 468500 -516.75984 -516.75984 0.0042932621 0.0065258471 0.0068919941 -0.00053805484 -516.75984 0 468600 -516.75984 -516.75984 0.00028362826 -0.00021678913 0.00019017275 0.00087750116 -516.75984 0 468673 -516.75984 -516.75984 -6.4792778e-05 -0.00039505634 6.7951263e-05 0.00013272674 -516.75984 0 Loop time of 0.345785 on 1 procs for 669 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 = -516.759484355 -516.759836135 -516.759836135 Force two-norm initial, final = 0.664831 3.41461e-07 Force max component initial, final = 0.61894 3.13652e-07 Final line search alpha, max atom move = 1 3.13652e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28445 | 0.28445 | 0.28445 | 0.0 | 82.26 Neigh | 0.0083189 | 0.0083189 | 0.0083189 | 0.0 | 2.41 Comm | 0.012626 | 0.012626 | 0.012626 | 0.0 | 3.65 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.18 Other | | 0.03967 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468673 -516.72189 -516.72189 -309.57626 -846.59301 -51.222342 -30.913434 -516.72189 0 468700 -516.72199 -516.72199 0.59623543 0.65621007 0.26306435 0.86943186 -516.72199 0 468800 -516.72199 -516.72199 -0.088939762 -0.1119738 0.16336219 -0.31820768 -516.72199 0 468900 -516.72199 -516.72199 -0.13686142 0.12366404 -0.41441816 -0.11983013 -516.72199 0 469000 -516.72199 -516.72199 -0.013145409 -0.034270597 -0.014312311 0.0091466798 -516.72199 0 469100 -516.72199 -516.72199 0.00019714896 0.00022696376 0.00018823359 0.00017624953 -516.72199 0 469200 -516.72199 -516.72199 3.1372469e-08 2.7044977e-08 4.0663099e-08 2.6409331e-08 -516.72199 0 469280 -516.72199 -516.72199 5.3029218e-08 8.5538114e-08 -2.0773045e-08 9.4322583e-08 -516.72199 0 Loop time of 0.298328 on 1 procs for 607 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 = -516.721894449 -516.721992984 -516.721992984 Force two-norm initial, final = 0.673676 1.03583e-10 Force max component initial, final = 0.671978 7.48519e-11 Final line search alpha, max atom move = 1 7.48519e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25257 | 0.25257 | 0.25257 | 0.0 | 84.66 Neigh | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.32 Comm | 0.010423 | 0.010423 | 0.010423 | 0.0 | 3.49 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.16 Other | | 0.03382 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 469280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469280 -516.66904 -516.66904 -112.09004 -580.35208 -65.173761 309.25571 -516.66904 0 469300 -516.66947 -516.66947 12.611155 4.5597925 49.648336 -16.374665 -516.66947 0 469400 -516.66956 -516.66956 -2.0832463 -4.1921608 4.4745157 -6.5320937 -516.66956 0 469500 -516.66956 -516.66956 -0.31698429 -0.034792262 -0.28720333 -0.62895728 -516.66956 0 469581 -516.66956 -516.66956 -0.0079621156 0.030823268 0.00086715966 -0.055576775 -516.66956 0 Loop time of 0.169408 on 1 procs for 301 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 = -516.6690356 -516.669557545 -516.669557545 Force two-norm initial, final = 0.531573 6.08125e-05 Force max component initial, final = 0.460576 4.40993e-05 Final line search alpha, max atom move = 1 4.40993e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12713 | 0.12713 | 0.12713 | 0.0 | 75.05 Neigh | 0.016008 | 0.016008 | 0.016008 | 0.0 | 9.45 Comm | 0.0069604 | 0.0069604 | 0.0069604 | 0.0 | 4.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.17 Other | | 0.01898 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 469581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469581 -516.6118 -516.6118 -12.25931 -456.20468 -105.36723 524.79399 -516.6118 0 469600 -516.61292 -516.61292 55.582472 144.96256 -64.445228 86.230081 -516.61292 0 469700 -516.61315 -516.61315 -9.5369933 -20.847275 10.692811 -18.456517 -516.61315 0 469800 -516.61316 -516.61316 -0.12916681 -0.58234917 1.2883161 -1.0934674 -516.61316 0 469900 -516.61316 -516.61316 0.073400865 -0.073140874 0.49819766 -0.20485419 -516.61316 0 470000 -516.61316 -516.61316 -0.32091928 -0.33248039 -0.49232327 -0.13795419 -516.61316 0 470100 -516.61316 -516.61316 0.034384306 0.086496025 0.095530476 -0.078873582 -516.61316 0 470130 -516.61316 -516.61316 0.14090979 0.15790361 0.12054765 0.14427812 -516.61316 0 Loop time of 0.332832 on 1 procs for 549 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.611796451 -516.613158909 -516.613158909 Force two-norm initial, final = 0.575624 0.000222422 Force max component initial, final = 0.416487 0.000125351 Final line search alpha, max atom move = 1 0.000125351 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25668 | 0.25668 | 0.25668 | 0.0 | 77.12 Neigh | 0.021549 | 0.021549 | 0.021549 | 0.0 | 6.47 Comm | 0.013575 | 0.013575 | 0.013575 | 0.0 | 4.08 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.17 Other | | 0.04034 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 470130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470130 -516.5611 -516.5611 99.747311 -259.82371 -153.41415 712.47979 -516.5611 0 470200 -516.56362 -516.56362 18.156455 22.824716 39.587979 -7.9433309 -516.56362 0 470300 -516.56373 -516.56373 -1.1953615 -0.5506318 -2.2142422 -0.82121058 -516.56373 0 470400 -516.56373 -516.56373 0.13436031 0.079440303 0.026084243 0.29755637 -516.56373 0 470500 -516.56373 -516.56373 0.043027277 0.067788709 0.010246971 0.05104615 -516.56373 0 470549 -516.56373 -516.56373 0.00017559816 0.00022823981 0.00051111011 -0.00021255543 -516.56373 0 Loop time of 0.205187 on 1 procs for 419 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 = -516.561097347 -516.563729544 -516.563729544 Force two-norm initial, final = 0.642458 6.46943e-06 Force max component initial, final = 0.565505 1.17078e-06 Final line search alpha, max atom move = 1 1.17078e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15643 | 0.15643 | 0.15643 | 0.0 | 76.24 Neigh | 0.018422 | 0.018422 | 0.018422 | 0.0 | 8.98 Comm | 0.0083146 | 0.0083146 | 0.0083146 | 0.0 | 4.05 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.17 Other | | 0.02162 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470549 -516.53011 -516.53011 251.83839 43.799495 -197.30608 909.02176 -516.53011 0 470600 -516.53443 -516.53443 -29.286283 39.07429 -59.850595 -67.082544 -516.53443 0 470700 -516.53476 -516.53476 32.948994 61.773368 16.755733 20.31788 -516.53476 0 470800 -516.53476 -516.53476 3.906577 2.3502451 5.3685761 4.00091 -516.53476 0 470900 -516.53477 -516.53477 -0.34634131 -0.42671427 -0.3816756 -0.23063406 -516.53477 0 471000 -516.53477 -516.53477 -0.010614179 -0.011086547 -0.0044196 -0.01633639 -516.53477 0 471100 -516.53477 -516.53477 -0.00030218248 -0.00028074787 -0.00032010216 -0.00030569742 -516.53477 0 471200 -516.53477 -516.53477 -5.8112469e-06 -9.7698493e-06 -5.287794e-07 -7.1351121e-06 -516.53477 0 471300 -516.53477 -516.53477 4.3830139e-08 -3.8388209e-07 2.2197452e-08 4.9317505e-07 -516.53477 0 471400 -516.53477 -516.53477 6.5588483e-09 6.6214124e-09 -1.8508554e-09 1.4905988e-08 -516.53477 0 471421 -516.53477 -516.53477 -9.3647397e-09 -2.7702262e-09 -1.1013277e-08 -1.4310716e-08 -516.53477 0 Loop time of 0.482469 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 = -516.530112592 -516.534765174 -516.534765174 Force two-norm initial, final = 0.776535 2.05763e-11 Force max component initial, final = 0.721693 1.13615e-11 Final line search alpha, max atom move = 1 1.13615e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37994 | 0.37994 | 0.37994 | 0.0 | 78.75 Neigh | 0.028823 | 0.028823 | 0.028823 | 0.0 | 5.97 Comm | 0.018605 | 0.018605 | 0.018605 | 0.0 | 3.86 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.16 Other | | 0.05417 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 471421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471421 -516.52809 -516.52809 227.41758 168.06494 -221.39955 735.58734 -516.52809 0 471500 -516.53077 -516.53077 21.904719 42.013889 73.313995 -49.613728 -516.53077 0 471600 -516.53084 -516.53084 -2.3756305 -0.043482275 -2.7194365 -4.3639727 -516.53084 0 471700 -516.53084 -516.53084 -0.99511243 0.61406092 -0.64404964 -2.9553486 -516.53084 0 471800 -516.53084 -516.53084 -0.14192764 -0.27147623 -0.094139127 -0.060167549 -516.53084 0 471900 -516.53084 -516.53084 -0.00041970099 -0.001524583 0.00028933087 -2.3850812e-05 -516.53084 0 471902 -516.53084 -516.53084 -0.0018711112 0.0040692298 -0.0062187874 -0.0034637761 -516.53084 0 Loop time of 0.27973 on 1 procs for 481 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.528093834 -516.530844057 -516.530844057 Force two-norm initial, final = 0.652816 6.75647e-06 Force max component initial, final = 0.584266 4.94158e-06 Final line search alpha, max atom move = 1 4.94158e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21046 | 0.21046 | 0.21046 | 0.0 | 75.24 Neigh | 0.027242 | 0.027242 | 0.027242 | 0.0 | 9.74 Comm | 0.011373 | 0.011373 | 0.011373 | 0.0 | 4.07 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.16 Other | | 0.03014 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471902 -516.53859 -516.53859 115.86209 147.22974 -232.08153 432.43805 -516.53859 0 472000 -516.53945 -516.53945 -6.8435422 -8.686875 2.9271867 -14.770938 -516.53945 0 472100 -516.53945 -516.53945 -0.64387217 -2.7218983 0.23948192 0.55079988 -516.53945 0 472200 -516.53945 -516.53945 -0.065839615 -0.050150239 -0.10162253 -0.045746077 -516.53945 0 472300 -516.53945 -516.53945 -0.00036004509 0.00061866697 0.00049966417 -0.0021984664 -516.53945 0 472400 -516.53945 -516.53945 -4.6919477e-06 -3.0125154e-05 7.1408608e-05 -5.5359297e-05 -516.53945 0 472500 -516.53945 -516.53945 -8.7444825e-07 -6.5685819e-07 -8.761561e-07 -1.0903305e-06 -516.53945 0 472600 -516.53945 -516.53945 -5.0477087e-09 -6.190756e-09 -6.2889702e-09 -2.6633998e-09 -516.53945 0 472602 -516.53945 -516.53945 -4.9532796e-09 -4.0766894e-09 -5.2163307e-09 -5.5668186e-09 -516.53945 0 Loop time of 0.358526 on 1 procs for 700 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 = -516.538592912 -516.539451877 -516.539451877 Force two-norm initial, final = 0.421945 7.58394e-12 Force max component initial, final = 0.343593 4.42297e-12 Final line search alpha, max atom move = 1 4.42297e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28772 | 0.28772 | 0.28772 | 0.0 | 80.25 Neigh | 0.018071 | 0.018071 | 0.018071 | 0.0 | 5.04 Comm | 0.013225 | 0.013225 | 0.013225 | 0.0 | 3.69 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.16 Other | | 0.03884 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 472602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472602 -516.54804 -516.54804 73.469663 141.9877 -169.49471 247.91599 -516.54804 0 472700 -516.5483 -516.5483 2.3169344 -3.6229727 -7.0807159 17.654492 -516.5483 0 472800 -516.5483 -516.5483 0.099759655 0.082984168 0.076424931 0.13986986 -516.5483 0 472900 -516.5483 -516.5483 -0.0045531287 0.034209108 -0.034218465 -0.013650028 -516.5483 0 472917 -516.5483 -516.5483 -0.0050884889 -0.004512413 -0.00711418 -0.0036388735 -516.5483 0 Loop time of 0.186394 on 1 procs for 315 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 = -516.548037117 -516.54829925 -516.54829925 Force two-norm initial, final = 0.271435 8.2848e-06 Force max component initial, final = 0.197012 5.6543e-06 Final line search alpha, max atom move = 1 5.6543e-06 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14269 | 0.14269 | 0.14269 | 0.0 | 76.55 Neigh | 0.014999 | 0.014999 | 0.014999 | 0.0 | 8.05 Comm | 0.007354 | 0.007354 | 0.007354 | 0.0 | 3.95 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.16 Other | | 0.02101 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 472917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472917 -516.54844 -516.54844 1.9007088 3.4412432 -2.3668432 4.6277266 -516.54844 0 473000 -516.54844 -516.54844 0.0039146087 -0.0051657244 0.011646943 0.0052626071 -516.54844 0 473100 -516.54844 -516.54844 0.0010824385 0.0015214761 0.0035198251 -0.0017939856 -516.54844 0 473200 -516.54844 -516.54844 0.00060856636 0.00080264665 0.0013606396 -0.00033758716 -516.54844 0 473278 -516.54844 -516.54844 7.3198908e-07 1.2174501e-05 1.1553465e-05 -2.1531998e-05 -516.54844 0 Loop time of 0.211399 on 1 procs for 361 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 = -516.548437579 -516.548437671 -516.548437671 Force two-norm initial, final = 0.00509135 4.41424e-08 Force max component initial, final = 0.00367783 1.71123e-08 Final line search alpha, max atom move = 1 1.71123e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17754 | 0.17754 | 0.17754 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075219 | 0.0075219 | 0.0075219 | 0.0 | 3.56 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.19 Other | | 0.02587 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473278 -516.53949 -516.53949 -60.307804 -122.79771 162.21188 -220.33758 -516.53949 0 473300 -516.53968 -516.53968 4.7613547 -10.934277 60.68058 -35.462239 -516.53968 0 473400 -516.53972 -516.53972 8.2974725 17.475012 -0.83024999 8.2476559 -516.53972 0 473500 -516.53973 -516.53973 1.2986862 1.0600895 1.7572683 1.0787008 -516.53973 0 473600 -516.53973 -516.53973 -0.013449868 0.064944926 -0.28908623 0.18379171 -516.53973 0 473700 -516.53973 -516.53973 -0.0022496437 -0.0028201809 -0.002334462 -0.0015942881 -516.53973 0 473800 -516.53973 -516.53973 -2.8171655e-05 -2.6111943e-05 -3.2618663e-05 -2.5784359e-05 -516.53973 0 473891 -516.53973 -516.53973 1.6055203e-09 -2.3621829e-09 -1.2465569e-09 8.4253006e-09 -516.53973 0 Loop time of 0.318288 on 1 procs for 613 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 = -516.53949459 -516.539725479 -516.539725479 Force two-norm initial, final = 0.24485 2.01131e-11 Force max component initial, final = 0.175111 6.69601e-12 Final line search alpha, max atom move = 1 6.69601e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25299 | 0.25299 | 0.25299 | 0.0 | 79.48 Neigh | 0.017396 | 0.017396 | 0.017396 | 0.0 | 5.47 Comm | 0.01198 | 0.01198 | 0.01198 | 0.0 | 3.76 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.03 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.15 Other | | 0.03535 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473891 -516.53024 -516.53024 -75.883587 -105.3708 243.61757 -365.89753 -516.53024 0 473900 -516.53066 -516.53066 26.706631 56.372889 12.642706 11.1043 -516.53066 0 474000 -516.53096 -516.53096 -5.5803893 10.601419 -16.911217 -10.43137 -516.53096 0 474100 -516.53096 -516.53096 -0.51690771 -0.64166829 -0.43975349 -0.46930134 -516.53096 0 474200 -516.53096 -516.53096 -0.8767626 -2.4296833 0.94863106 -1.1492355 -516.53096 0 474300 -516.53096 -516.53096 0.15098339 -0.0047947866 0.11266935 0.34507562 -516.53096 0 474400 -516.53096 -516.53096 0.0097354655 0.011566325 0.01624068 0.0013993917 -516.53096 0 474431 -516.53096 -516.53096 0.048705288 0.044295049 0.023495695 0.078325121 -516.53096 0 Loop time of 0.294047 on 1 procs for 540 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 = -516.530242755 -516.530963024 -516.530963024 Force two-norm initial, final = 0.371218 7.40552e-05 Force max component initial, final = 0.290769 6.22448e-05 Final line search alpha, max atom move = 1 6.22448e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22849 | 0.22849 | 0.22849 | 0.0 | 77.71 Neigh | 0.020852 | 0.020852 | 0.020852 | 0.0 | 7.09 Comm | 0.011669 | 0.011669 | 0.011669 | 0.0 | 3.97 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.15 Other | | 0.03249 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474431 -516.53206 -516.53206 -151.83768 -105.64448 245.72883 -595.59738 -516.53206 0 474500 -516.53406 -516.53406 7.8634344 41.476955 -22.728177 4.8415246 -516.53406 0 474600 -516.53418 -516.53418 0.024207928 0.025954634 -0.25598577 0.30265492 -516.53418 0 474700 -516.53418 -516.53418 0.78376408 -0.1060546 -0.057594991 2.5149418 -516.53418 0 474800 -516.53418 -516.53418 -0.0057496292 0.025541418 -0.040942292 -0.0018480135 -516.53418 0 474900 -516.53418 -516.53418 -0.00032866922 -0.00049191102 -0.00032429528 -0.00016980135 -516.53418 0 475000 -516.53418 -516.53418 -1.5851416e-05 1.5337478e-05 2.2479991e-05 -8.5371717e-05 -516.53418 0 475100 -516.53418 -516.53418 -2.1108893e-06 4.1255744e-06 -1.590144e-05 5.4431971e-06 -516.53418 0 475200 -516.53418 -516.53418 -1.9647581e-07 -1.3869193e-07 -2.517263e-07 -1.9900919e-07 -516.53418 0 475268 -516.53418 -516.53418 4.703263e-09 5.432015e-09 5.8624949e-09 2.815279e-09 -516.53418 0 Loop time of 0.454953 on 1 procs for 837 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 = -516.532063066 -516.53417629 -516.53417629 Force two-norm initial, final = 0.541725 1.0191e-11 Force max component initial, final = 0.473235 4.65629e-12 Final line search alpha, max atom move = 1 4.65629e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37068 | 0.37068 | 0.37068 | 0.0 | 81.48 Neigh | 0.013523 | 0.013523 | 0.013523 | 0.0 | 2.97 Comm | 0.017104 | 0.017104 | 0.017104 | 0.0 | 3.76 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.16 Other | | 0.05278 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 475268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475268 -516.55703 -516.55703 -241.25059 -90.286433 211.36679 -844.83214 -516.55703 0 475300 -516.56059 -516.56059 -33.955252 -41.243716 -132.84731 72.225273 -516.56059 0 475400 -516.56106 -516.56106 -52.041585 -9.0387945 -102.00651 -45.079453 -516.56106 0 475500 -516.56107 -516.56107 1.5069903 2.4699765 0.97210048 1.078894 -516.56107 0 475600 -516.56107 -516.56107 0.029028016 -0.073603795 0.26351127 -0.10282343 -516.56107 0 475700 -516.56107 -516.56107 -0.0019119407 0.0013507974 -0.012051834 0.0049652149 -516.56107 0 475800 -516.56107 -516.56107 -3.3774803e-06 3.3728848e-05 -5.3696087e-07 -4.3324328e-05 -516.56107 0 475900 -516.56107 -516.56107 4.0998086e-07 -1.8810954e-06 2.0156879e-07 2.9094692e-06 -516.56107 0 475943 -516.56107 -516.56107 3.8436051e-08 2.9073691e-07 4.647103e-07 -6.4013906e-07 -516.56107 0 Loop time of 0.386853 on 1 procs for 675 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 = -516.557033334 -516.561065785 -516.561065785 Force two-norm initial, final = 0.731546 7.09975e-10 Force max component initial, final = 0.671069 5.08472e-10 Final line search alpha, max atom move = 1 5.08472e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30556 | 0.30556 | 0.30556 | 0.0 | 78.99 Neigh | 0.021262 | 0.021262 | 0.021262 | 0.0 | 5.50 Comm | 0.01498 | 0.01498 | 0.01498 | 0.0 | 3.87 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.16 Other | | 0.04431 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 475943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475943 -516.60555 -516.60555 -110.19708 184.05865 160.65573 -675.30564 -516.60555 0 476000 -516.60778 -516.60778 -45.011378 -40.041332 -58.632312 -36.36049 -516.60778 0 476100 -516.60785 -516.60785 2.7480136 4.098093 2.7786972 1.3672506 -516.60785 0 476200 -516.60785 -516.60785 -1.4530788 -1.0656464 -1.850733 -1.4428571 -516.60785 0 476300 -516.60785 -516.60785 0.14199609 0.10508846 0.14291867 0.17798113 -516.60785 0 476315 -516.60785 -516.60785 -0.080572546 -0.11283205 -0.10099646 -0.027889131 -516.60785 0 Loop time of 0.371109 on 1 procs for 372 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 = -516.605550243 -516.607853454 -516.607853454 Force two-norm initial, final = 0.600834 0.000122525 Force max component initial, final = 0.536208 8.9569e-05 Final line search alpha, max atom move = 1 8.9569e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27762 | 0.27762 | 0.27762 | 0.0 | 74.81 Neigh | 0.017905 | 0.017905 | 0.017905 | 0.0 | 4.82 Comm | 0.024788 | 0.024788 | 0.024788 | 0.0 | 6.68 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.09 Other | | 0.05038 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 476315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476315 -516.66071 -516.66071 7.5299606 398.13651 113.85219 -489.39882 -516.66071 0 476400 -516.6619 -516.6619 0.93815265 -1.9333986 4.857685 -0.10982853 -516.6619 0 476500 -516.6619 -516.6619 -0.86482337 -0.92943429 -1.3497851 -0.31525072 -516.6619 0 476600 -516.6619 -516.6619 -1.0700476 -1.6749523 -0.68677173 -0.84841874 -516.6619 0 476700 -516.6619 -516.6619 0.020732308 -0.030715334 0.0029583515 0.089953907 -516.6619 0 476800 -516.6619 -516.6619 -0.0047595713 -0.010368919 0.0068994612 -0.010809256 -516.6619 0 476816 -516.6619 -516.6619 -3.9754116e-05 -0.023858582 -0.0023655675 0.026104887 -516.6619 0 Loop time of 0.440593 on 1 procs for 501 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.660713221 -516.661903349 -516.661903349 Force two-norm initial, final = 0.527768 3.03239e-05 Force max component initial, final = 0.388517 2.07263e-05 Final line search alpha, max atom move = 1 2.07263e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32447 | 0.32447 | 0.32447 | 0.0 | 73.64 Neigh | 0.011533 | 0.011533 | 0.011533 | 0.0 | 2.62 Comm | 0.054846 | 0.054846 | 0.054846 | 0.0 | 12.45 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.11 Other | | 0.04918 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 476816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476816 -516.71247 -516.71247 98.978155 531.51513 72.851992 -307.43266 -516.71247 0 476900 -516.71296 -516.71296 -2.1728182 -2.3308781 -2.4955162 -1.6920602 -516.71296 0 477000 -516.71296 -516.71296 0.15328919 0.10707015 0.076257699 0.27653974 -516.71296 0 477100 -516.71296 -516.71296 0.0035848216 -0.0058730374 0.0092852046 0.0073422975 -516.71296 0 477200 -516.71296 -516.71296 0.00022830798 0.0002024474 -0.00011280888 0.0005952854 -516.71296 0 477241 -516.71296 -516.71296 -0.00013484549 5.4733218e-05 -0.00030496111 -0.00015430857 -516.71296 0 Loop time of 0.23535 on 1 procs for 425 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 = -516.712469158 -516.712961044 -516.712961044 Force two-norm initial, final = 0.498586 3.17813e-07 Force max component initial, final = 0.421916 2.42089e-07 Final line search alpha, max atom move = 1 2.42089e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18816 | 0.18816 | 0.18816 | 0.0 | 79.95 Neigh | 0.010353 | 0.010353 | 0.010353 | 0.0 | 4.40 Comm | 0.0088646 | 0.0088646 | 0.0088646 | 0.0 | 3.77 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.03 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.17 Other | | 0.0275 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 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 : 477241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477241 -516.75112 -516.75112 277.34766 805.0268 52.120738 -25.104561 -516.75112 0 477300 -516.75122 -516.75122 0.69447106 2.6337038 -1.0067382 0.4564475 -516.75122 0 477400 -516.75122 -516.75122 0.10171421 0.060972403 0.13224993 0.11192028 -516.75122 0 477500 -516.75122 -516.75122 0.0020922932 0.0038159757 -0.001126383 0.0035872868 -516.75122 0 477600 -516.75122 -516.75122 1.2125958e-05 -2.2573898e-05 0.00022071147 -0.00016175969 -516.75122 0 477700 -516.75122 -516.75122 7.0174077e-09 1.1046968e-08 9.1822846e-09 8.2297084e-10 -516.75122 0 477768 -516.75122 -516.75122 1.34806e-08 3.1863935e-08 8.699913e-09 -1.2204721e-10 -516.75122 0 Loop time of 0.498824 on 1 procs for 527 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.751122851 -516.751217261 -516.751217261 Force two-norm initial, final = 0.640751 2.63185e-11 Force max component initial, final = 0.63903 2.529e-11 Final line search alpha, max atom move = 1 2.529e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38874 | 0.38874 | 0.38874 | 0.0 | 77.93 Neigh | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 0.37 Comm | 0.0099561 | 0.0099561 | 0.0099561 | 0.0 | 2.00 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.10 Other | | 0.09773 | | | 19.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 477768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477768 -516.76768 -516.76768 348.98359 784.74265 46.32068 215.88743 -516.76768 0 477800 -516.76794 -516.76794 -10.751414 -3.8316868 -28.860388 0.43783365 -516.76794 0 477900 -516.76796 -516.76796 0.25859434 1.1290589 -0.56876486 0.21548897 -516.76796 0 478000 -516.76796 -516.76796 0.1770679 0.16571944 0.060932231 0.30455204 -516.76796 0 478100 -516.76796 -516.76796 0.041630205 -0.066139486 0.036990712 0.15403939 -516.76796 0 478200 -516.76796 -516.76796 -0.026871947 -0.014095435 -0.013366439 -0.053153967 -516.76796 0 478300 -516.76796 -516.76796 -0.025852685 -0.027841334 -0.027127404 -0.022589317 -516.76796 0 478400 -516.76796 -516.76796 -0.0061220352 -0.015221533 0.00056873724 -0.0037133095 -516.76796 0 478500 -516.76796 -516.76796 0.00010889044 0.00037880597 6.6645669e-05 -0.0001187803 -516.76796 0 478600 -516.76796 -516.76796 1.0237261e-08 -9.2088481e-07 -6.6327323e-07 1.6148698e-06 -516.76796 0 478689 -516.76796 -516.76796 2.0751888e-08 2.3914797e-09 3.0651537e-08 2.9212648e-08 -516.76796 0 Loop time of 0.969613 on 1 procs for 921 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.767684594 -516.767959469 -516.767959469 Force two-norm initial, final = 0.649762 3.3938e-11 Force max component initial, final = 0.623016 2.43415e-11 Final line search alpha, max atom move = 1 2.43415e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8355 | 0.8355 | 0.8355 | 0.0 | 86.17 Neigh | 0.0062194 | 0.0062194 | 0.0062194 | 0.0 | 0.64 Comm | 0.018815 | 0.018815 | 0.018815 | 0.0 | 1.94 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.03 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.09 Other | | 0.1079 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 478689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478689 -516.7636 -516.7636 312.75955 525.53521 35.627677 377.11577 -516.7636 0 478700 -516.76413 -516.76413 -48.422739 190.87868 -217.96757 -118.17932 -516.76413 0 478800 -516.76427 -516.76427 -1.8419198 0.067934947 -5.5375282 -0.056166242 -516.76427 0 478900 -516.76427 -516.76427 -0.83683838 -1.5373948 -0.54061031 -0.43250999 -516.76427 0 479000 -516.76427 -516.76427 0.054650609 0.1843839 0.22264513 -0.2430772 -516.76427 0 479100 -516.76427 -516.76427 0.16337601 0.079341222 0.36664751 0.044139303 -516.76427 0 479200 -516.76427 -516.76427 2.4081266e-05 2.7698266e-05 1.977102e-06 4.2568429e-05 -516.76427 0 479205 -516.76427 -516.76427 -3.3541457e-05 2.8206485e-05 2.5886182e-05 -0.00015471704 -516.76427 0 Loop time of 0.410753 on 1 procs for 516 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.763604312 -516.764274155 -516.764274155 Force two-norm initial, final = 0.524912 1.37111e-07 Force max component initial, final = 0.417319 1.22874e-07 Final line search alpha, max atom move = 1 1.22874e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30353 | 0.30353 | 0.30353 | 0.0 | 73.90 Neigh | 0.010972 | 0.010972 | 0.010972 | 0.0 | 2.67 Comm | 0.039765 | 0.039765 | 0.039765 | 0.0 | 9.68 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.13 Other | | 0.05585 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 479205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479205 -516.74609 -516.74609 393.9753 535.36925 83.399752 563.15689 -516.74609 0 479300 -516.74756 -516.74756 17.957768 42.47579 7.9462824 3.4512307 -516.74756 0 479400 -516.74757 -516.74757 1.2911504 3.6857828 -0.04657248 0.2342409 -516.74757 0 479500 -516.74757 -516.74757 -0.91242061 0.46110716 -2.3322883 -0.86608063 -516.74757 0 479600 -516.74757 -516.74757 0.017563669 0.025505203 0.027503799 -0.00031799399 -516.74757 0 479700 -516.74757 -516.74757 0.028380981 0.020736056 0.042658919 0.021747969 -516.74757 0 479800 -516.74757 -516.74757 0.004929605 0.0065881337 0.003968626 0.0042320555 -516.74757 0 479900 -516.74757 -516.74757 0.0013775742 0.0039700308 -0.0015885364 0.0017512282 -516.74757 0 480000 -516.74757 -516.74757 0.00024899708 -0.00029325182 0.00064089101 0.00039935205 -516.74757 0 480100 -516.74757 -516.74757 2.2847807e-07 -3.5884353e-07 -2.6999898e-07 1.3142767e-06 -516.74757 0 480200 -516.74757 -516.74757 -1.2872751e-08 -2.6461888e-08 -5.6613837e-09 -6.4949824e-09 -516.74757 0 480211 -516.74757 -516.74757 3.2124733e-09 2.6588771e-09 2.2932805e-09 4.6852621e-09 -516.74757 0 Loop time of 1.18831 on 1 procs for 1006 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 = -516.746090614 -516.747567923 -516.747567923 Force two-norm initial, final = 0.640687 8.8383e-12 Force max component initial, final = 0.447294 3.72189e-12 Final line search alpha, max atom move = 1 3.72189e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85634 | 0.85634 | 0.85634 | 0.0 | 72.06 Neigh | 0.063257 | 0.063257 | 0.063257 | 0.0 | 5.32 Comm | 0.066022 | 0.066022 | 0.066022 | 0.0 | 5.56 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.10 Other | | 0.2014 | | | 16.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480211 -516.72556 -516.72556 393.67829 470.19332 80.854137 629.98742 -516.72556 0 480300 -516.7274 -516.7274 -1.7413764 -12.795076 -1.3815717 8.9525186 -516.7274 0 480400 -516.72742 -516.72742 0.57833308 0.93220453 -1.1114067 1.9142014 -516.72742 0 480500 -516.72742 -516.72742 -1.3662242 -1.0354481 -2.4329847 -0.63023991 -516.72742 0 480600 -516.72742 -516.72742 0.5019689 0.76268664 0.24638349 0.49683657 -516.72742 0 480700 -516.72742 -516.72742 0.00792064 0.0047777572 0.005194419 0.013789744 -516.72742 0 480752 -516.72742 -516.72742 0.001118455 0.00095381006 0.00093058641 0.0014709686 -516.72742 0 Loop time of 0.419515 on 1 procs for 541 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.725558114 -516.727424742 -516.727424742 Force two-norm initial, final = 0.653327 2.67967e-06 Force max component initial, final = 0.500525 1.16883e-06 Final line search alpha, max atom move = 1 1.16883e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31111 | 0.31111 | 0.31111 | 0.0 | 74.16 Neigh | 0.031627 | 0.031627 | 0.031627 | 0.0 | 7.54 Comm | 0.013971 | 0.013971 | 0.013971 | 0.0 | 3.33 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.14 Other | | 0.06215 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 480752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480752 -516.70129 -516.70129 210.74589 73.420115 15.101959 543.71559 -516.70129 0 480800 -516.70262 -516.70262 -21.598635 -17.417152 -18.189741 -29.189011 -516.70262 0 480900 -516.70271 -516.70271 2.0722442 2.6016675 1.806605 1.8084602 -516.70271 0 481000 -516.70271 -516.70271 -0.10065559 0.54245221 0.88176613 -1.7261851 -516.70271 0 481100 -516.70271 -516.70271 0.084350983 -0.45650157 0.6976982 0.011856315 -516.70271 0 481200 -516.70271 -516.70271 0.010717445 0.012564798 0.0075881272 0.011999409 -516.70271 0 481300 -516.70271 -516.70271 0.00056544871 -0.0016978333 0.0016714344 0.001722745 -516.70271 0 481400 -516.70271 -516.70271 5.4574183e-05 4.5629034e-05 6.1935238e-05 5.6158275e-05 -516.70271 0 481500 -516.70271 -516.70271 -5.2419216e-09 1.9647845e-06 -3.3186797e-06 1.3381695e-06 -516.70271 0 481600 -516.70271 -516.70271 -9.0191088e-09 -2.935028e-08 2.9214273e-10 2.0008111e-09 -516.70271 0 481608 -516.70271 -516.70271 -7.8347573e-09 -6.4726947e-09 -7.0758121e-09 -9.9557652e-09 -516.70271 0 Loop time of 0.800922 on 1 procs for 856 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.701289378 -516.702710359 -516.702710359 Force two-norm initial, final = 0.463419 1.6086e-11 Force max component initial, final = 0.432114 7.91232e-12 Final line search alpha, max atom move = 1 7.91232e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62008 | 0.62008 | 0.62008 | 0.0 | 77.42 Neigh | 0.023614 | 0.023614 | 0.023614 | 0.0 | 2.95 Comm | 0.021498 | 0.021498 | 0.021498 | 0.0 | 2.68 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.11 Other | | 0.1347 | | | 16.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 481608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481608 -516.67239 -516.67239 -60.680452 -457.66611 -116.89777 392.52253 -516.67239 0 481700 -516.67317 -516.67317 -2.2225528 0.73695192 -10.254398 2.8497876 -516.67317 0 481800 -516.67318 -516.67318 -0.80916603 -1.2996229 -0.2677778 -0.86009735 -516.67318 0 481900 -516.67318 -516.67318 -0.049180461 -0.035225654 -0.10592648 -0.006389251 -516.67318 0 482000 -516.67318 -516.67318 -0.040187901 -0.027183299 -0.12024502 0.026864614 -516.67318 0 482100 -516.67318 -516.67318 -0.0010196927 -0.00059575773 -0.00043853932 -0.0020247811 -516.67318 0 482200 -516.67318 -516.67318 -0.00049592377 -0.0012619957 -0.00038078775 0.00015501211 -516.67318 0 482300 -516.67318 -516.67318 -1.1370683e-05 -1.7903215e-05 -9.9849578e-06 -6.2238762e-06 -516.67318 0 482332 -516.67318 -516.67318 -1.2570786e-05 -4.8418431e-06 -2.8337024e-05 -4.5334914e-06 -516.67318 0 Loop time of 0.460543 on 1 procs for 724 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 = -516.672387974 -516.673176875 -516.673176875 Force two-norm initial, final = 0.501209 2.36278e-08 Force max component initial, final = 0.3638 2.25257e-08 Final line search alpha, max atom move = 1 2.25257e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36264 | 0.36264 | 0.36264 | 0.0 | 78.74 Neigh | 0.019701 | 0.019701 | 0.019701 | 0.0 | 4.28 Comm | 0.018357 | 0.018357 | 0.018357 | 0.0 | 3.99 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.18 Other | | 0.05888 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 482332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482332 -516.63758 -516.63758 -232.61381 -789.35045 -245.62544 337.13445 -516.63758 0 482400 -516.63818 -516.63818 3.672254 9.8640062 -0.88803795 2.0407938 -516.63818 0 482500 -516.6382 -516.6382 -3.5409897 -3.9434465 -5.5361031 -1.1434194 -516.6382 0 482600 -516.6382 -516.6382 -0.0056047016 -0.00052972473 0.026803733 -0.043088113 -516.6382 0 482700 -516.6382 -516.6382 -3.5083568e-05 -0.00067324728 -0.00034079984 0.00090879641 -516.6382 0 482800 -516.6382 -516.6382 -9.3528413e-07 8.3023248e-06 -2.1023689e-06 -9.0058083e-06 -516.6382 0 482864 -516.6382 -516.6382 5.8256175e-08 -5.3927772e-08 -3.0659333e-08 2.5935563e-07 -516.6382 0 Loop time of 0.346999 on 1 procs for 532 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 = -516.637581194 -516.638200031 -516.638200031 Force two-norm initial, final = 0.715821 2.12758e-10 Force max component initial, final = 0.627477 2.06112e-10 Final line search alpha, max atom move = 1 2.06112e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2693 | 0.2693 | 0.2693 | 0.0 | 77.61 Neigh | 0.020126 | 0.020126 | 0.020126 | 0.0 | 5.80 Comm | 0.013951 | 0.013951 | 0.013951 | 0.0 | 4.02 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.16 Other | | 0.04296 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 482864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482864 -516.59505 -516.59505 -387.95267 -1066.5797 -377.04599 279.76764 -516.59505 0 482900 -516.59552 -516.59552 8.2626218 10.839228 9.6379703 4.3106672 -516.59552 0 483000 -516.59555 -516.59555 -0.57586431 -0.25064808 -0.99750634 -0.47943852 -516.59555 0 483100 -516.59555 -516.59555 -0.19190826 -0.21829066 -0.19480612 -0.16262801 -516.59555 0 483200 -516.59555 -516.59555 -0.091591536 0.021020445 -0.15515032 -0.14064473 -516.59555 0 483300 -516.59555 -516.59555 1.2797993e-06 -0.014900885 0.053624518 -0.038719794 -516.59555 0 483400 -516.59555 -516.59555 0.00025059002 0.00022660127 7.6182353e-05 0.00044898643 -516.59555 0 483430 -516.59555 -516.59555 -0.00021530365 -9.7231035e-05 -0.00028901806 -0.00025966186 -516.59555 0 Loop time of 0.597929 on 1 procs for 566 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.595050318 -516.595552482 -516.595552482 Force two-norm initial, final = 0.929376 3.24559e-07 Force max component initial, final = 0.847794 2.29699e-07 Final line search alpha, max atom move = 1 2.29699e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4808 | 0.4808 | 0.4808 | 0.0 | 80.41 Neigh | 0.028482 | 0.028482 | 0.028482 | 0.0 | 4.76 Comm | 0.013851 | 0.013851 | 0.013851 | 0.0 | 2.32 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.11 Other | | 0.07402 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 483430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483430 -516.58296 -516.58296 -39.548736 43.91634 -444.39062 281.82807 -516.58296 0 483500 -516.58332 -516.58332 -2.6827088 -2.6757836 0.52646344 -5.8988062 -516.58332 0 483600 -516.58332 -516.58332 0.57729952 0.30797445 0.01310623 1.4108179 -516.58332 0 483700 -516.58332 -516.58332 0.95615554 0.39358529 2.4739006 0.00098071393 -516.58332 0 483800 -516.58332 -516.58332 -0.064611135 -0.017106104 -0.088783055 -0.087944246 -516.58332 0 483900 -516.58332 -516.58332 -0.00042630411 0.0025737274 0.058616808 -0.062469448 -516.58332 0 484000 -516.58332 -516.58332 -0.018267658 -0.022546757 -0.010088808 -0.02216741 -516.58332 0 484100 -516.58332 -516.58332 -7.1244524e-05 -0.00035701687 0.00047762763 -0.00033434433 -516.58332 0 484200 -516.58332 -516.58332 4.553126e-05 4.8205846e-05 4.3591729e-05 4.4796204e-05 -516.58332 0 484247 -516.58332 -516.58332 -4.662566e-07 1.7481697e-06 4.4510791e-06 -7.5980186e-06 -516.58332 0 Loop time of 0.889821 on 1 procs for 817 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.582961101 -516.583323774 -516.583323774 Force two-norm initial, final = 0.426001 7.15252e-09 Force max component initial, final = 0.353175 6.03776e-09 Final line search alpha, max atom move = 1 6.03776e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74089 | 0.74089 | 0.74089 | 0.0 | 83.26 Neigh | 0.015707 | 0.015707 | 0.015707 | 0.0 | 1.77 Comm | 0.019068 | 0.019068 | 0.019068 | 0.0 | 2.14 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.10 Other | | 0.1131 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 484247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484247 -516.53996 -516.53996 -250.89595 -867.52417 -411.50945 526.34579 -516.53996 0 484300 -516.54123 -516.54123 9.9262517 -1.9578713 16.9209 14.815726 -516.54123 0 484400 -516.54128 -516.54128 -0.58499794 -0.6312884 -0.47129769 -0.65240772 -516.54128 0 484500 -516.54128 -516.54128 0.26391982 0.21418421 0.45684442 0.12073083 -516.54128 0 484600 -516.54128 -516.54128 -1.2486152e-05 0.00032783887 -0.00031524342 -5.0053909e-05 -516.54128 0 484657 -516.54128 -516.54128 -0.00084455677 -0.00096641522 -0.00072783191 -0.00083942319 -516.54128 0 Loop time of 0.558506 on 1 procs for 410 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 = -516.539959367 -516.541276903 -516.541276903 Force two-norm initial, final = 0.881152 1.17346e-06 Force max component initial, final = 0.689471 7.68238e-07 Final line search alpha, max atom move = 1 7.68238e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41276 | 0.41276 | 0.41276 | 0.0 | 73.90 Neigh | 0.051662 | 0.051662 | 0.051662 | 0.0 | 9.25 Comm | 0.042262 | 0.042262 | 0.042262 | 0.0 | 7.57 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.08 Other | | 0.05128 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484657 -516.5093 -516.5093 -72.455004 -620.39568 -336.51238 739.54304 -516.5093 0 484700 -516.5118 -516.5118 -11.569111 -9.2844646 -18.494972 -6.9278949 -516.5118 0 484800 -516.51194 -516.51194 -1.952169 18.916785 -14.386312 -10.386979 -516.51194 0 484900 -516.51194 -516.51194 0.68232372 0.33729843 0.10297773 1.606695 -516.51194 0 485000 -516.51194 -516.51194 0.37895041 -0.89028551 0.56479186 1.4623449 -516.51194 0 485100 -516.51194 -516.51194 0.12301889 0.20545417 0.15999245 0.0036100475 -516.51194 0 485172 -516.51194 -516.51194 0.017053954 -0.0068786607 0.01730307 0.040737452 -516.51194 0 Loop time of 0.663501 on 1 procs for 515 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 = -516.509297983 -516.511943758 -516.511943758 Force two-norm initial, final = 0.834628 7.068e-05 Force max component initial, final = 0.587737 3.2368e-05 Final line search alpha, max atom move = 1 3.2368e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49995 | 0.49995 | 0.49995 | 0.0 | 75.35 Neigh | 0.032352 | 0.032352 | 0.032352 | 0.0 | 4.88 Comm | 0.051977 | 0.051977 | 0.051977 | 0.0 | 7.83 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.08 Other | | 0.07859 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 485172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485172 -516.50233 -516.50233 -0.11316479 -453.02972 -262.39866 715.08888 -516.50233 0 485200 -516.50432 -516.50432 114.50232 83.428197 180.82432 79.254463 -516.50432 0 485300 -516.50453 -516.50453 0.79653994 1.2951092 0.46495681 0.62955383 -516.50453 0 485400 -516.50454 -516.50454 1.3348217 1.474913 1.6968808 0.83267142 -516.50454 0 485445 -516.50454 -516.50454 -0.082855557 0.088817388 -0.024713021 -0.31267104 -516.50454 0 Loop time of 0.37346 on 1 procs for 273 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 = -516.502330586 -516.504536136 -516.504536136 Force two-norm initial, final = 0.727914 0.000353027 Force max component initial, final = 0.568389 0.000248484 Final line search alpha, max atom move = 1 0.000248484 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24551 | 0.24551 | 0.24551 | 0.0 | 65.74 Neigh | 0.068657 | 0.068657 | 0.068657 | 0.0 | 18.38 Comm | 0.02781 | 0.02781 | 0.02781 | 0.0 | 7.45 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.08 Other | | 0.03112 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 485445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485445 -516.51297 -516.51297 -35.267213 -355.84339 -231.26378 481.30553 -516.51297 0 485500 -516.51386 -516.51386 1.9429457 9.0212886 -9.4753119 6.2828604 -516.51386 0 485600 -516.51389 -516.51389 -0.49231705 -1.1799676 0.76122205 -1.0582056 -516.51389 0 485700 -516.51389 -516.51389 0.87389344 1.9176134 0.64378022 0.060286695 -516.51389 0 485800 -516.51389 -516.51389 0.046428639 0.057836415 0.0408854 0.040564101 -516.51389 0 485873 -516.51389 -516.51389 -0.0018369281 0.0036627529 -0.004569651 -0.0046038861 -516.51389 0 Loop time of 0.557251 on 1 procs for 428 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 = -516.512972177 -516.513892232 -516.513892232 Force two-norm initial, final = 0.524973 1.68262e-05 Force max component initial, final = 0.382623 3.65942e-06 Final line search alpha, max atom move = 1 3.65942e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44706 | 0.44706 | 0.44706 | 0.0 | 80.23 Neigh | 0.043565 | 0.043565 | 0.043565 | 0.0 | 7.82 Comm | 0.010976 | 0.010976 | 0.010976 | 0.0 | 1.97 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.09 Other | | 0.05508 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 485873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485873 -516.53192 -516.53192 -77.327669 -294.93668 -198.28394 261.23761 -516.53192 0 485900 -516.53216 -516.53216 4.7281776 4.1030537 6.7409269 3.3405523 -516.53216 0 486000 -516.53218 -516.53218 1.7181841 0.54461617 2.6251134 1.9848227 -516.53218 0 486100 -516.53218 -516.53218 -0.067354064 -0.057507772 -0.032056952 -0.11249747 -516.53218 0 486160 -516.53218 -516.53218 -0.035802452 -0.036631123 -0.11185244 0.041076203 -516.53218 0 Loop time of 0.39466 on 1 procs for 287 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 = -516.531921985 -516.532184666 -516.532184666 Force two-norm initial, final = 0.357311 9.96091e-05 Force max component initial, final = 0.23448 8.89275e-05 Final line search alpha, max atom move = 1 8.89275e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29634 | 0.29634 | 0.29634 | 0.0 | 75.09 Neigh | 0.034945 | 0.034945 | 0.034945 | 0.0 | 8.85 Comm | 0.00808 | 0.00808 | 0.00808 | 0.0 | 2.05 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.09 Other | | 0.05488 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 486160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486160 -516.55203 -516.55203 -129.46604 -275.66677 -162.27149 49.540145 -516.55203 0 486200 -516.55205 -516.55205 0.33092503 -2.0345484 2.3684442 0.65887927 -516.55205 0 486300 -516.55205 -516.55205 -0.026308831 -0.27750067 0.42069013 -0.22211595 -516.55205 0 486400 -516.55205 -516.55205 0.055118388 0.026244504 -0.0078295883 0.14694025 -516.55205 0 486500 -516.55205 -516.55205 0.0057336448 0.014445068 0.02342724 -0.020671374 -516.55205 0 486600 -516.55205 -516.55205 -2.3396907e-06 -0.0001348331 0.00023740338 -0.00010958935 -516.55205 0 486700 -516.55205 -516.55205 1.0460767e-07 -1.4502429e-06 1.4792056e-06 2.8486027e-07 -516.55205 0 486800 -516.55205 -516.55205 -2.6344095e-09 -7.9850801e-10 -1.8683191e-09 -5.2364014e-09 -516.55205 0 486808 -516.55205 -516.55205 -1.7573973e-09 -3.4065559e-09 -2.6425027e-09 7.7686679e-10 -516.55205 0 Loop time of 0.783209 on 1 procs for 648 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 = -516.552028707 -516.552049926 -516.552049926 Force two-norm initial, final = 0.257814 6.95316e-12 Force max component initial, final = 0.219158 2.7083e-12 Final line search alpha, max atom move = 1 2.7083e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62737 | 0.62737 | 0.62737 | 0.0 | 80.10 Neigh | 0.0016799 | 0.0016799 | 0.0016799 | 0.0 | 0.21 Comm | 0.026044 | 0.026044 | 0.026044 | 0.0 | 3.33 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.09 Other | | 0.1273 | | | 16.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 486808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486808 -516.56632 -516.56632 -178.84153 -282.52161 -119.97939 -134.02359 -516.56632 0 486900 -516.56638 -516.56638 -6.7205174 -8.7460674 -5.5587252 -5.8567596 -516.56638 0 487000 -516.56638 -516.56638 0.23987407 0.88491866 0.051016749 -0.21631321 -516.56638 0 487100 -516.56638 -516.56638 0.18259138 0.0098937475 0.63382433 -0.095943922 -516.56638 0 487200 -516.56638 -516.56638 0.0083264126 0.012404823 0.0056505431 0.0069238721 -516.56638 0 487300 -516.56638 -516.56638 -3.1079077e-05 0.0015059512 -0.0011911353 -0.00040805316 -516.56638 0 487400 -516.56638 -516.56638 -1.3998494e-05 -1.9442511e-05 -1.7492224e-05 -5.0607479e-06 -516.56638 0 487417 -516.56638 -516.56638 1.7657331e-06 2.6128026e-06 8.4216955e-07 1.8422271e-06 -516.56638 0 Loop time of 0.702669 on 1 procs for 609 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 = -516.566319523 -516.566377086 -516.566377086 Force two-norm initial, final = 0.268012 3.00418e-09 Force max component initial, final = 0.224594 2.07703e-09 Final line search alpha, max atom move = 1 2.07703e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58462 | 0.58462 | 0.58462 | 0.0 | 83.20 Neigh | 0.0073125 | 0.0073125 | 0.0073125 | 0.0 | 1.04 Comm | 0.031728 | 0.031728 | 0.031728 | 0.0 | 4.52 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.09 Other | | 0.07824 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 487417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487417 -516.57115 -516.57115 -82.73488 -124.58541 -45.115649 -78.503584 -516.57115 0 487500 -516.57117 -516.57117 0.10417172 0.59612425 -0.21241778 -0.071191325 -516.57117 0 487600 -516.57117 -516.57117 -0.092373374 -0.093967456 -0.47324909 0.29009642 -516.57117 0 487697 -516.57117 -516.57117 0.055310247 0.14401512 0.066781582 -0.044865957 -516.57117 0 Loop time of 0.33772 on 1 procs for 280 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 = -516.57115447 -516.57117344 -516.57117344 Force two-norm initial, final = 0.123808 0.000156028 Force max component initial, final = 0.0990305 0.000114473 Final line search alpha, max atom move = 1 0.000114473 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28849 | 0.28849 | 0.28849 | 0.0 | 85.42 Neigh | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.35 Comm | 0.0063474 | 0.0063474 | 0.0063474 | 0.0 | 1.88 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.09 Other | | 0.04137 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 487697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487697 -516.56648 -516.56648 81.02321 122.00965 44.170041 76.889939 -516.56648 0 487700 -516.56649 -516.56649 24.081277 21.694791 27.503396 23.045644 -516.56649 0 487800 -516.5665 -516.5665 0.1347924 -0.2720893 -0.30971432 0.98618083 -516.5665 0 487900 -516.5665 -516.5665 0.68981255 0.53312164 1.0292068 0.50710916 -516.5665 0 488000 -516.5665 -516.5665 0.079115446 0.35063743 0.084720629 -0.19801172 -516.5665 0 488100 -516.5665 -516.5665 -0.077436014 -0.15680072 -0.15901766 0.083510339 -516.5665 0 488170 -516.5665 -516.5665 -0.0036197029 -0.0033262845 -0.0063733193 -0.0011595049 -516.5665 0 Loop time of 0.564901 on 1 procs for 473 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 = -516.566483385 -516.566501461 -516.566501461 Force two-norm initial, final = 0.121246 6.31639e-06 Force max component initial, final = 0.0969784 5.06601e-06 Final line search alpha, max atom move = 1 5.06601e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44874 | 0.44874 | 0.44874 | 0.0 | 79.44 Neigh | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.26 Comm | 0.020062 | 0.020062 | 0.020062 | 0.0 | 3.55 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.08 Other | | 0.09407 | | | 16.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 488170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488170 -516.55223 -516.55223 175.53987 278.04254 118.99945 129.57763 -516.55223 0 488200 -516.55228 -516.55228 -3.8667974 -1.2303056 -8.5188191 -1.8512675 -516.55228 0 488300 -516.55229 -516.55229 -0.45141314 -0.36225397 -0.21186195 -0.7801235 -516.55229 0 488400 -516.55229 -516.55229 -0.2358143 -0.13413953 -0.1253753 -0.44792807 -516.55229 0 488409 -516.55229 -516.55229 0.0018032966 -0.015844769 -0.040115078 0.061369737 -516.55229 0 Loop time of 0.30446 on 1 procs for 239 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 = -516.552230009 -516.552286141 -516.552286141 Force two-norm initial, final = 0.263207 6.63892e-05 Force max component initial, final = 0.22101 4.8786e-05 Final line search alpha, max atom move = 1 4.8786e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2509 | 0.2509 | 0.2509 | 0.0 | 82.41 Neigh | 0.027587 | 0.027587 | 0.027587 | 0.0 | 9.06 Comm | 0.0060558 | 0.0060558 | 0.0060558 | 0.0 | 1.99 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.09 Other | | 0.01958 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488409 -516.53243 -516.53243 132.20798 277.744 161.77017 -42.890236 -516.53243 0 488500 -516.53245 -516.53245 -0.20710895 -0.25458239 -0.23083599 -0.13590846 -516.53245 0 488600 -516.53245 -516.53245 -0.048389639 0.094879691 -0.21304533 -0.027003276 -516.53245 0 488700 -516.53245 -516.53245 -0.006540814 0.026331396 -0.0048277468 -0.041126091 -516.53245 0 488725 -516.53245 -516.53245 -0.010586463 -0.020703418 -0.01181692 0.00076094775 -516.53245 0 Loop time of 0.404764 on 1 procs for 316 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.532426537 -516.532446159 -516.532446159 Force two-norm initial, final = 0.25816 2.17261e-05 Force max component initial, final = 0.220796 1.64582e-05 Final line search alpha, max atom move = 1 1.64582e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32382 | 0.32382 | 0.32382 | 0.0 | 80.00 Neigh | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.31 Comm | 0.0075448 | 0.0075448 | 0.0075448 | 0.0 | 1.86 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.09 Other | | 0.07175 | | | 17.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 488725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488725 -516.51385 -516.51385 90.051585 306.55108 198.53533 -234.93165 -516.51385 0 488800 -516.51408 -516.51408 -1.160495 -2.2341325 -0.8075584 -0.43979409 -516.51408 0 488900 -516.51409 -516.51409 0.049714399 0.18040633 -0.060905529 0.029642398 -516.51409 0 489000 -516.51409 -516.51409 -0.0014398007 -0.0050268097 -0.044940168 0.045647575 -516.51409 0 489100 -516.51409 -516.51409 0.0045943416 0.0058212688 0.041691588 -0.033729832 -516.51409 0 489200 -516.51409 -516.51409 0.00069387483 0.001141735 -0.00027647322 0.0012163627 -516.51409 0 489300 -516.51409 -516.51409 7.1626249e-06 5.7115416e-06 1.0040867e-05 5.7354664e-06 -516.51409 0 489400 -516.51409 -516.51409 1.7205331e-06 -1.5988162e-06 5.3887825e-06 1.371633e-06 -516.51409 0 489500 -516.51409 -516.51409 -2.2781327e-08 -1.1467863e-08 -3.3215212e-08 -2.3660907e-08 -516.51409 0 489553 -516.51409 -516.51409 3.4433857e-10 -3.0709697e-09 1.6378637e-09 2.4661217e-09 -516.51409 0 Loop time of 1.03285 on 1 procs for 828 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 = -516.513849517 -516.514085997 -516.514085997 Force two-norm initial, final = 0.350761 4.14885e-12 Force max component initial, final = 0.243712 2.44127e-12 Final line search alpha, max atom move = 1 2.44127e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85575 | 0.85575 | 0.85575 | 0.0 | 82.85 Neigh | 0.018745 | 0.018745 | 0.018745 | 0.0 | 1.81 Comm | 0.050632 | 0.050632 | 0.050632 | 0.0 | 4.90 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.09 Other | | 0.1066 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489553 -516.50375 -516.50375 60.402158 377.75855 231.72726 -428.27934 -516.50375 0 489600 -516.50452 -516.50452 -22.522206 -51.643141 -26.495727 10.572251 -516.50452 0 489700 -516.50457 -516.50457 1.1279032 1.3589986 0.75666224 1.2680488 -516.50457 0 489800 -516.50457 -516.50457 0.62732253 -1.8149456 2.2469607 1.4499525 -516.50457 0 489900 -516.50457 -516.50457 0.0018429958 0.002398914 0.0022118591 0.00091821422 -516.50457 0 490000 -516.50457 -516.50457 -2.0888841e-05 -1.6487672e-05 -1.7627356e-05 -2.8551495e-05 -516.50457 0 490026 -516.50457 -516.50457 -1.2722208e-05 -1.4431233e-05 -2.1160513e-05 -2.5748783e-06 -516.50457 0 Loop time of 0.681037 on 1 procs for 473 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 = -516.503750013 -516.50456718 -516.50456718 Force two-norm initial, final = 0.502235 2.07009e-08 Force max component initial, final = 0.34049 1.68212e-08 Final line search alpha, max atom move = 1 1.68212e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46642 | 0.46642 | 0.46642 | 0.0 | 68.49 Neigh | 0.058347 | 0.058347 | 0.058347 | 0.0 | 8.57 Comm | 0.032203 | 0.032203 | 0.032203 | 0.0 | 4.73 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.08 Other | | 0.1234 | | | 18.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490026 -516.50976 -516.50976 32.568195 475.62966 257.04708 -634.97216 -516.50976 0 490100 -516.51167 -516.51167 -21.837823 -36.435185 -21.267498 -7.8107874 -516.51167 0 490200 -516.51171 -516.51171 2.3936123 0.36100031 4.5441558 2.2756807 -516.51171 0 490300 -516.51171 -516.51171 0.81239722 2.0306415 -0.12789751 0.53444767 -516.51171 0 490400 -516.51171 -516.51171 -0.00023182363 -0.00035473927 -0.00014787926 -0.00019285235 -516.51171 0 490500 -516.51171 -516.51171 -0.00021624407 -0.00015213067 -0.00024030968 -0.00025629185 -516.51171 0 490600 -516.51171 -516.51171 -9.0706289e-09 -4.1113579e-08 -5.071492e-08 6.4616612e-08 -516.51171 0 490700 -516.51171 -516.51171 -1.5937224e-09 -1.4765743e-09 -1.0316221e-09 -2.2729708e-09 -516.51171 0 490705 -516.51171 -516.51171 3.142967e-09 5.1125992e-09 2.3223622e-09 1.9939396e-09 -516.51171 0 Loop time of 0.599492 on 1 procs for 679 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.509756825 -516.511713921 -516.511713921 Force two-norm initial, final = 0.682542 5.46158e-12 Force max component initial, final = 0.504784 4.06329e-12 Final line search alpha, max atom move = 1 4.06329e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46722 | 0.46722 | 0.46722 | 0.0 | 77.94 Neigh | 0.025632 | 0.025632 | 0.025632 | 0.0 | 4.28 Comm | 0.027299 | 0.027299 | 0.027299 | 0.0 | 4.55 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.13 Other | | 0.07845 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 490705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490705 -516.53798 -516.53798 21.336398 560.63884 286.87762 -783.50726 -516.53798 0 490800 -516.54079 -516.54079 4.6757521 13.897191 -17.24409 17.374156 -516.54079 0 490900 -516.5408 -516.5408 -0.76283215 -4.2609858 4.2864499 -2.3139605 -516.5408 0 491000 -516.54081 -516.54081 -0.61112925 -1.6848647 1.0590317 -1.2075548 -516.54081 0 491100 -516.54081 -516.54081 -0.076205198 -0.30480441 -0.30640358 0.3825924 -516.54081 0 491200 -516.54081 -516.54081 -1.2740465e-05 -0.0077674154 0.0019972598 0.0057319342 -516.54081 0 491300 -516.54081 -516.54081 1.3758303e-05 0.00013562312 -3.2031825e-05 -6.2316387e-05 -516.54081 0 491335 -516.54081 -516.54081 -1.8923377e-05 -3.7417185e-05 2.6244081e-05 -4.5597027e-05 -516.54081 0 Loop time of 0.564206 on 1 procs for 630 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.537980367 -516.540805502 -516.540805502 Force two-norm initial, final = 0.823787 8.50935e-08 Force max component initial, final = 0.622773 3.6251e-08 Final line search alpha, max atom move = 1 3.6251e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41791 | 0.41791 | 0.41791 | 0.0 | 74.07 Neigh | 0.023768 | 0.023768 | 0.023768 | 0.0 | 4.21 Comm | 0.044991 | 0.044991 | 0.044991 | 0.0 | 7.97 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.12 Other | | 0.07673 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491335 -516.58142 -516.58142 220.59822 818.54993 388.80904 -545.56431 -516.58142 0 491400 -516.58277 -516.58277 -46.066229 -73.209025 -15.569624 -49.420039 -516.58277 0 491500 -516.58279 -516.58279 -1.7680335 -1.7138721 -1.9930633 -1.5971652 -516.58279 0 491600 -516.58279 -516.58279 -0.56020474 -0.31622145 -1.1075866 -0.25680613 -516.58279 0 491700 -516.58279 -516.58279 -0.00014785479 -0.00016577319 -8.9922814e-05 -0.00018786836 -516.58279 0 491800 -516.58279 -516.58279 -2.5810597e-07 9.7989267e-08 -2.7195912e-07 -6.0034804e-07 -516.58279 0 491900 -516.58279 -516.58279 -3.5308354e-09 -7.2820879e-09 1.5780897e-09 -4.8885079e-09 -516.58279 0 491936 -516.58279 -516.58279 -3.2216939e-09 -1.4390397e-08 3.1755893e-09 1.5497259e-09 -516.58279 0 Loop time of 0.550803 on 1 procs for 601 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.58142214 -516.582790993 -516.582790993 Force two-norm initial, final = 0.852582 1.66495e-11 Force max component initial, final = 0.650526 1.14339e-11 Final line search alpha, max atom move = 1 1.14339e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40811 | 0.40811 | 0.40811 | 0.0 | 74.09 Neigh | 0.026846 | 0.026846 | 0.026846 | 0.0 | 4.87 Comm | 0.026052 | 0.026052 | 0.026052 | 0.0 | 4.73 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.12 Other | | 0.08902 | | | 16.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 491936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491936 -516.62379 -516.62379 332.43083 1066.3976 351.67834 -420.78341 -516.62379 0 492000 -516.62469 -516.62469 2.5333914 -4.2664459 43.517101 -31.650481 -516.62469 0 492100 -516.62472 -516.62472 0.37951373 -0.88734916 2.0333052 -0.0074148045 -516.62472 0 492200 -516.62472 -516.62472 -1.0285873 -0.99069832 -2.0138766 -0.081187026 -516.62472 0 492300 -516.62472 -516.62472 -1.1417448 -1.698047 -0.43905096 -1.2881365 -516.62472 0 492395 -516.62472 -516.62472 0.0053461232 -0.21197484 0.12660404 0.10140916 -516.62472 0 Loop time of 0.438974 on 1 procs for 459 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 = -516.623785577 -516.624721536 -516.624721536 Force two-norm initial, final = 0.959481 0.000213459 Force max component initial, final = 0.847526 0.000168427 Final line search alpha, max atom move = 1 0.000168427 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33988 | 0.33988 | 0.33988 | 0.0 | 77.43 Neigh | 0.036682 | 0.036682 | 0.036682 | 0.0 | 8.36 Comm | 0.023794 | 0.023794 | 0.023794 | 0.0 | 5.42 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.12 Other | | 0.03802 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492395 -516.66169 -516.66169 171.45428 802.4104 222.66323 -510.71078 -516.66169 0 492400 -516.66252 -516.66252 -69.671193 -275.99373 -16.28579 83.26594 -516.66252 0 492500 -516.66295 -516.66295 3.6095888 -10.145499 -2.4113455 23.385611 -516.66295 0 492600 -516.66296 -516.66296 -0.34158408 -0.33487829 -0.34779914 -0.34207481 -516.66296 0 492700 -516.66296 -516.66296 0.002749173 0.0015093498 0.0022463385 0.0044918306 -516.66296 0 492773 -516.66296 -516.66296 -0.00051383608 -0.00045841405 -0.0006067162 -0.00047637799 -516.66296 0 Loop time of 0.352975 on 1 procs for 378 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.661693496 -516.662960065 -516.662960065 Force two-norm initial, final = 0.7879 8.07145e-07 Force max component initial, final = 0.637793 4.82248e-07 Final line search alpha, max atom move = 1 4.82248e-07 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26815 | 0.26815 | 0.26815 | 0.0 | 75.97 Neigh | 0.022317 | 0.022317 | 0.022317 | 0.0 | 6.32 Comm | 0.01047 | 0.01047 | 0.01047 | 0.0 | 2.97 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.12 Other | | 0.05154 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 492773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492773 -516.69814 -516.69814 -29.641517 449.38269 91.346568 -629.65381 -516.69814 0 492800 -516.69977 -516.69977 27.705723 46.010648 54.79514 -17.688618 -516.69977 0 492900 -516.69997 -516.69997 -18.545574 -35.416887 -9.438353 -10.781482 -516.69997 0 493000 -516.69997 -516.69997 -0.66234908 -0.66439476 0.145581 -1.4682335 -516.69997 0 493100 -516.69997 -516.69997 0.0026231277 0.5434241 -0.6177491 0.082194377 -516.69997 0 493116 -516.69997 -516.69997 0.049704168 0.17100596 0.19057374 -0.2124672 -516.69997 0 Loop time of 0.296392 on 1 procs for 343 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.698139632 -516.699969424 -516.699969424 Force two-norm initial, final = 0.6405 0.000271626 Force max component initial, final = 0.500481 0.000168908 Final line search alpha, max atom move = 1 0.000168908 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23528 | 0.23528 | 0.23528 | 0.0 | 79.38 Neigh | 0.02536 | 0.02536 | 0.02536 | 0.0 | 8.56 Comm | 0.0091786 | 0.0091786 | 0.0091786 | 0.0 | 3.10 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.12 Other | | 0.02616 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 493116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493116 -516.73342 -516.73342 -335.68885 -126.52279 -41.331619 -839.21215 -516.73342 0 493200 -516.73651 -516.73651 -95.403971 -81.389912 -105.89127 -98.930733 -516.73651 0 493300 -516.73657 -516.73657 10.108478 9.3192755 15.789423 5.216734 -516.73657 0 493400 -516.73657 -516.73657 -0.086291338 0.45374524 -0.49033569 -0.22228356 -516.73657 0 493500 -516.73657 -516.73657 -0.00046769569 -0.00069826067 -0.00075433455 4.9508142e-05 -516.73657 0 493595 -516.73657 -516.73657 1.5594595e-07 -2.5180572e-07 7.9958224e-08 6.3968536e-07 -516.73657 0 Loop time of 0.409388 on 1 procs for 479 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.733418674 -516.736566189 -516.736566189 Force two-norm initial, final = 0.709158 2.68592e-09 Force max component initial, final = 0.666965 6.90354e-10 Final line search alpha, max atom move = 1 6.90354e-10 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30444 | 0.30444 | 0.30444 | 0.0 | 74.36 Neigh | 0.042066 | 0.042066 | 0.042066 | 0.0 | 10.28 Comm | 0.013157 | 0.013157 | 0.013157 | 0.0 | 3.21 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.12 Other | | 0.04913 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493595 -516.76816 -516.76816 -559.95264 -600.81443 -109.80297 -969.24054 -516.76816 0 493600 -516.77043 -516.77043 -0.86169234 758.91448 471.54597 -1233.0455 -516.77043 0 493700 -516.77238 -516.77238 16.710581 34.480773 10.188235 5.4627359 -516.77238 0 493800 -516.77243 -516.77243 1.755079 1.6597964 1.0893228 2.5161179 -516.77243 0 493900 -516.77243 -516.77243 -0.031084021 -0.090419911 -0.19091874 0.18808659 -516.77243 0 494000 -516.77243 -516.77243 -3.9898972e-05 -0.00031283639 0.00054907012 -0.00035593065 -516.77243 0 494100 -516.77243 -516.77243 -2.3964983e-05 -6.6804642e-05 -2.3584796e-05 1.8494488e-05 -516.77243 0 494200 -516.77243 -516.77243 4.9575449e-07 5.6527467e-07 8.7598602e-07 4.600277e-08 -516.77243 0 494260 -516.77243 -516.77243 3.9949695e-09 -8.0046e-09 1.115994e-08 8.8295682e-09 -516.77243 0 Loop time of 0.852856 on 1 procs for 665 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 = -516.768162165 -516.772427372 -516.772427372 Force two-norm initial, final = 0.943302 1.92882e-11 Force max component initial, final = 0.770055 8.86204e-12 Final line search alpha, max atom move = 1 8.86204e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64893 | 0.64893 | 0.64893 | 0.0 | 76.09 Neigh | 0.031809 | 0.031809 | 0.031809 | 0.0 | 3.73 Comm | 0.017615 | 0.017615 | 0.017615 | 0.0 | 2.07 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.09 Other | | 0.1536 | | | 18.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 494260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494260 -516.80329 -516.80329 -523.97156 -611.74321 -97.921995 -862.24948 -516.80329 0 494300 -516.80613 -516.80613 32.076234 95.30681 24.757277 -23.835386 -516.80613 0 494400 -516.80635 -516.80635 -3.6539905 -5.2308734 -2.1042567 -3.6268413 -516.80635 0 494500 -516.80636 -516.80636 0.01762388 0.029498822 0.03876301 -0.015390192 -516.80636 0 494600 -516.80636 -516.80636 -0.0085179527 -0.21934786 0.070709172 0.12308483 -516.80636 0 494700 -516.80636 -516.80636 -0.0026102284 -7.1407667e-05 -0.0022602566 -0.0054990209 -516.80636 0 494753 -516.80636 -516.80636 0.0039094472 0.0030012527 0.0058105656 0.0029165232 -516.80636 0 Loop time of 0.571455 on 1 procs for 493 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 = -516.80328605 -516.806355991 -516.806355991 Force two-norm initial, final = 0.870378 6.0672e-06 Force max component initial, final = 0.68472 4.61227e-06 Final line search alpha, max atom move = 1 4.61227e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4611 | 0.4611 | 0.4611 | 0.0 | 80.69 Neigh | 0.02641 | 0.02641 | 0.02641 | 0.0 | 4.62 Comm | 0.033447 | 0.033447 | 0.033447 | 0.0 | 5.85 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.10 Other | | 0.0498 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494753 -516.82418 -516.82418 -314.88065 -498.65106 59.764967 -505.75585 -516.82418 0 494800 -516.82502 -516.82502 -1.1421349 -4.6704316 10.067275 -8.8232485 -516.82502 0 494900 -516.82507 -516.82507 -8.2991072 -14.19926 -4.4831193 -6.2149425 -516.82507 0 495000 -516.82507 -516.82507 -0.11152008 -0.16787402 -0.070933325 -0.095752902 -516.82507 0 495100 -516.82507 -516.82507 -0.094555033 -0.097183309 -0.1261601 -0.060321694 -516.82507 0 495200 -516.82507 -516.82507 -0.0071153598 -0.020519808 -0.012733422 0.01190715 -516.82507 0 495278 -516.82507 -516.82507 -0.00033540916 -0.00042772729 -0.00071224137 0.00013374118 -516.82507 0 Loop time of 0.347608 on 1 procs for 525 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 = -516.82417649 -516.825072436 -516.825072436 Force two-norm initial, final = 0.578002 8.52644e-07 Force max component initial, final = 0.401462 5.65204e-07 Final line search alpha, max atom move = 1 5.65204e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27215 | 0.27215 | 0.27215 | 0.0 | 78.29 Neigh | 0.018766 | 0.018766 | 0.018766 | 0.0 | 5.40 Comm | 0.013479 | 0.013479 | 0.013479 | 0.0 | 3.88 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.17 Other | | 0.04254 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 495278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495278 -516.81746 -516.81746 -291.86411 -725.48797 115.17455 -265.27891 -516.81746 0 495300 -516.8177 -516.8177 -16.340579 -15.85906 -23.199218 -9.9634581 -516.8177 0 495400 -516.81773 -516.81773 0.22055862 -1.9955293 1.2319338 1.4252714 -516.81773 0 495500 -516.81773 -516.81773 0.16867349 1.2450077 -0.46284305 -0.27614424 -516.81773 0 495594 -516.81773 -516.81773 0.0032632425 0.0030976683 0.0037423143 0.0029497449 -516.81773 0 Loop time of 0.195349 on 1 procs for 316 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.81746369 -516.8177308 -516.8177308 Force two-norm initial, final = 0.62211 6.57366e-06 Force max component initial, final = 0.575756 2.96906e-06 Final line search alpha, max atom move = 1 2.96906e-06 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15462 | 0.15462 | 0.15462 | 0.0 | 79.15 Neigh | 0.0087094 | 0.0087094 | 0.0087094 | 0.0 | 4.46 Comm | 0.0076015 | 0.0076015 | 0.0076015 | 0.0 | 3.89 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.17 Other | | 0.02403 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 495594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495594 -516.78307 -516.78307 -222.28891 -798.09729 127.59647 3.6340716 -516.78307 0 495600 -516.78317 -516.78317 49.099439 1.6303315 13.146367 132.52162 -516.78317 0 495700 -516.78318 -516.78318 -0.20094019 -0.16492773 -0.34856508 -0.089327742 -516.78318 0 495800 -516.78318 -516.78318 0.0025802037 0.010859097 -0.0047840029 0.0016655173 -516.78318 0 495863 -516.78318 -516.78318 0.0042636915 0.013335185 -0.0041773419 0.0036332319 -516.78318 0 Loop time of 0.305329 on 1 procs for 269 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.783066494 -516.783179211 -516.783179211 Force two-norm initial, final = 0.641548 1.18458e-05 Force max component initial, final = 0.633268 1.05831e-05 Final line search alpha, max atom move = 1 1.05831e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21879 | 0.21879 | 0.21879 | 0.0 | 71.66 Neigh | 0.003264 | 0.003264 | 0.003264 | 0.0 | 1.07 Comm | 0.006604 | 0.006604 | 0.006604 | 0.0 | 2.16 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.11 Other | | 0.07629 | | | 24.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 495863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495863 -516.72965 -516.72965 -37.398239 -546.05727 98.824805 335.03775 -516.72965 0 495900 -516.7302 -516.7302 -20.102396 1.2337767 -23.048616 -38.49235 -516.7302 0 496000 -516.73025 -516.73025 -3.425044 2.0605476 -3.7806337 -8.555046 -516.73025 0 496100 -516.73025 -516.73025 0.33829429 0.28975529 0.29780285 0.42732472 -516.73025 0 496200 -516.73025 -516.73025 0.3300224 0.41961279 0.40978813 0.1606663 -516.73025 0 496291 -516.73025 -516.73025 0.026251825 0.033776367 0.013504314 0.031474795 -516.73025 0 Loop time of 0.560645 on 1 procs for 428 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 = -516.729653642 -516.730246642 -516.730246642 Force two-norm initial, final = 0.523493 3.93592e-05 Force max component initial, final = 0.433233 2.68046e-05 Final line search alpha, max atom move = 1 2.68046e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40882 | 0.40882 | 0.40882 | 0.0 | 72.92 Neigh | 0.028606 | 0.028606 | 0.028606 | 0.0 | 5.10 Comm | 0.031101 | 0.031101 | 0.031101 | 0.0 | 5.55 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.09 Other | | 0.09152 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 496291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496291 -516.6684 -516.6684 59.695556 -432.84916 45.842831 566.09299 -516.6684 0 496300 -516.6695 -516.6695 326.28489 292.31385 360.02435 326.51647 -516.6695 0 496400 -516.66986 -516.66986 16.146412 44.174031 22.134333 -17.869128 -516.66986 0 496500 -516.66987 -516.66987 0.0027570551 -0.80590674 -0.4810847 1.2952626 -516.66987 0 496600 -516.66987 -516.66987 0.21702217 0.23022512 0.35655447 0.064286915 -516.66987 0 496700 -516.66987 -516.66987 -0.001173718 0.021922459 -0.031993554 0.006549941 -516.66987 0 496800 -516.66987 -516.66987 -1.8351641e-05 -0.00011365872 -0.00017119307 0.00022979687 -516.66987 0 496900 -516.66987 -516.66987 2.1956922e-05 4.4535556e-05 1.5295848e-06 1.9805624e-05 -516.66987 0 Loop time of 0.501578 on 1 procs for 609 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.668398333 -516.669866172 -516.669866172 Force two-norm initial, final = 0.586714 3.87889e-08 Force max component initial, final = 0.449147 3.53463e-08 Final line search alpha, max atom move = 1 3.53463e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35664 | 0.35664 | 0.35664 | 0.0 | 71.10 Neigh | 0.063676 | 0.063676 | 0.063676 | 0.0 | 12.70 Comm | 0.016938 | 0.016938 | 0.016938 | 0.0 | 3.38 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.14 Other | | 0.06353 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 496900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496900 -516.6105 -516.6105 162.35232 -245.77034 -17.094056 749.92135 -516.6105 0 497000 -516.61316 -516.61316 -5.9893297 -0.33602543 -17.379435 -0.25252887 -516.61316 0 497100 -516.61318 -516.61318 1.2315914 0.8393254 0.60139581 2.2540529 -516.61318 0 497200 -516.61318 -516.61318 -0.10794673 -0.085853269 -0.040208127 -0.19777878 -516.61318 0 497212 -516.61318 -516.61318 0.02920776 0.033152699 0.023709376 0.030761205 -516.61318 0 Loop time of 0.222913 on 1 procs for 312 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 = -516.610501266 -516.613179748 -516.613179748 Force two-norm initial, final = 0.657462 4.69883e-05 Force max component initial, final = 0.595083 2.63167e-05 Final line search alpha, max atom move = 1 2.63167e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16472 | 0.16472 | 0.16472 | 0.0 | 73.90 Neigh | 0.02187 | 0.02187 | 0.02187 | 0.0 | 9.81 Comm | 0.0094173 | 0.0094173 | 0.0094173 | 0.0 | 4.22 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.16 Other | | 0.0265 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 497212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497212 -516.56913 -516.56913 295.7526 37.598869 -83.590006 933.24893 -516.56913 0 497300 -516.57368 -516.57368 6.6651463 6.2411796 -15.102654 28.856913 -516.57368 0 497400 -516.57373 -516.57373 0.83987482 1.2751296 1.1445356 0.099959335 -516.57373 0 497500 -516.57373 -516.57373 0.1446389 -0.30162848 0.20959676 0.52594841 -516.57373 0 497600 -516.57373 -516.57373 -0.081707521 -0.22906434 0.069195838 -0.085254061 -516.57373 0 497700 -516.57373 -516.57373 -0.23585036 -0.17637049 -0.094651566 -0.43652902 -516.57373 0 497800 -516.57373 -516.57373 -0.016355716 -0.070443216 0.0095670244 0.011809042 -516.57373 0 497900 -516.57373 -516.57373 -0.0067452275 0.013465562 -0.0055363941 -0.028164851 -516.57373 0 497951 -516.57373 -516.57373 0.0030952988 0.0047888337 0.0046157587 -0.00011869594 -516.57373 0 Loop time of 0.516236 on 1 procs for 739 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 = -516.569128628 -516.573728381 -516.573728381 Force two-norm initial, final = 0.783778 5.2979e-06 Force max component initial, final = 0.740753 3.80255e-06 Final line search alpha, max atom move = 1 3.80255e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39222 | 0.39222 | 0.39222 | 0.0 | 75.98 Neigh | 0.028584 | 0.028584 | 0.028584 | 0.0 | 5.54 Comm | 0.02729 | 0.02729 | 0.02729 | 0.0 | 5.29 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.16 Other | | 0.0672 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 497951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497951 -516.55772 -516.55772 357.25821 277.73267 -127.04734 921.08931 -516.55772 0 498000 -516.56158 -516.56158 -2.3371789 134.18864 -227.06806 85.867886 -516.56158 0 498100 -516.56189 -516.56189 -48.350929 -82.076631 -19.018004 -43.958153 -516.56189 0 498200 -516.5619 -516.5619 2.8977184 3.1425452 0.3250936 5.2255163 -516.5619 0 498300 -516.5619 -516.5619 0.25634294 0.09795832 0.31661616 0.35445433 -516.5619 0 498400 -516.5619 -516.5619 0.0034431959 -0.020456663 -0.2172671 0.24805335 -516.5619 0 498500 -516.5619 -516.5619 -0.0010276703 -0.0029216776 -0.002390195 0.0022288617 -516.5619 0 498600 -516.5619 -516.5619 -9.1048189e-05 -0.00023081288 7.9983835e-05 -0.00012231552 -516.5619 0 498700 -516.5619 -516.5619 0.00021148403 0.00097961751 0.00048690899 -0.00083207441 -516.5619 0 498800 -516.5619 -516.5619 3.0461032e-07 4.8712864e-05 -3.6577148e-05 -1.1221885e-05 -516.5619 0 498900 -516.5619 -516.5619 2.7261874e-08 -1.3608102e-07 8.1639969e-08 1.3622668e-07 -516.5619 0 498951 -516.5619 -516.5619 -2.104044e-09 1.9367826e-08 -3.5456909e-08 9.7769511e-09 -516.5619 0 Loop time of 0.677982 on 1 procs for 1000 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.557717653 -516.561903221 -516.561903221 Force two-norm initial, final = 0.806819 3.4563e-11 Force max component initial, final = 0.73143 2.81709e-11 Final line search alpha, max atom move = 1 2.81709e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53895 | 0.53895 | 0.53895 | 0.0 | 79.49 Neigh | 0.029564 | 0.029564 | 0.029564 | 0.0 | 4.36 Comm | 0.026216 | 0.026216 | 0.026216 | 0.0 | 3.87 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.16 Other | | 0.08197 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498951 -516.56545 -516.56545 237.57202 267.96817 -150.71203 595.45993 -516.56545 0 499000 -516.56692 -516.56692 -38.59967 -25.138885 -61.500606 -29.159519 -516.56692 0 499100 -516.56703 -516.56703 4.2506114 5.0746536 2.9119869 4.7651936 -516.56703 0 499200 -516.56704 -516.56704 0.80508948 -1.2595051 2.2093563 1.4654173 -516.56704 0 499300 -516.56704 -516.56704 -0.33108225 -0.51593342 -0.068114771 -0.40919856 -516.56704 0 499400 -516.56704 -516.56704 0.23434589 0.22617446 0.29050896 0.18635425 -516.56704 0 499500 -516.56704 -516.56704 0.029420906 0.023453387 0.034823067 0.029986265 -516.56704 0 499600 -516.56704 -516.56704 0.00898144 0.008649853 0.009386873 0.0089075941 -516.56704 0 499700 -516.56704 -516.56704 -0.00062177366 -0.00077730491 0.00011426635 -0.0012022824 -516.56704 0 499800 -516.56704 -516.56704 -2.3916167e-07 -8.6828448e-08 -4.6067111e-07 -1.6998546e-07 -516.56704 0 499900 -516.56704 -516.56704 3.1779936e-09 5.8298211e-09 -3.4534193e-10 4.0495017e-09 -516.56704 0 499910 -516.56704 -516.56704 2.5788972e-09 5.8073968e-09 -2.4059577e-12 1.9317006e-09 -516.56704 0 Loop time of 0.62637 on 1 procs for 959 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 = -516.565450042 -516.567036044 -516.567036044 Force two-norm initial, final = 0.553927 8.03736e-12 Force max component initial, final = 0.473056 4.6143e-12 Final line search alpha, max atom move = 1 4.6143e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50513 | 0.50513 | 0.50513 | 0.0 | 80.64 Neigh | 0.018796 | 0.018796 | 0.018796 | 0.0 | 3.00 Comm | 0.023301 | 0.023301 | 0.023301 | 0.0 | 3.72 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.17 Other | | 0.07788 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 499910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499910 -516.57437 -516.57437 145.4873 227.26366 -139.25518 348.45343 -516.57437 0 500000 -516.57487 -516.57487 10.975948 18.379294 4.3647441 10.183806 -516.57487 0 500100 -516.57488 -516.57488 0.024233538 0.19778465 -0.0060465906 -0.11903744 -516.57488 0 500200 -516.57488 -516.57488 -0.095344036 0.16514802 -0.33196826 -0.11921187 -516.57488 0 500300 -516.57488 -516.57488 -0.013487862 -0.027959711 -0.011715114 -0.00078876184 -516.57488 0 500357 -516.57488 -516.57488 0.0043048832 0.0030169974 0.0062374216 0.0036602306 -516.57488 0 Loop time of 0.308598 on 1 procs for 447 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 = -516.574371938 -516.574875093 -516.574875093 Force two-norm initial, final = 0.359752 6.27621e-06 Force max component initial, final = 0.276893 4.95749e-06 Final line search alpha, max atom move = 1 4.95749e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24336 | 0.24336 | 0.24336 | 0.0 | 78.86 Neigh | 0.014139 | 0.014139 | 0.014139 | 0.0 | 4.58 Comm | 0.011835 | 0.011835 | 0.011835 | 0.0 | 3.84 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.05 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.18 Other | | 0.03857 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 500357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500357 -516.57488 -516.57488 0.10580111 0.18464488 -0.11370882 0.24646726 -516.57488 0 500400 -516.57488 -516.57488 -0.00029813929 -0.0012999829 -0.00011769679 0.00052326184 -516.57488 0 500500 -516.57488 -516.57488 -1.3193954e-06 9.0140738e-06 -2.4735659e-05 1.1763399e-05 -516.57488 0 500600 -516.57488 -516.57488 -1.0090429e-08 -4.1670688e-08 4.7786751e-08 -3.638735e-08 -516.57488 0 500637 -516.57488 -516.57488 1.594435e-08 1.7025564e-08 8.4454282e-09 2.2362057e-08 -516.57488 0 Loop time of 0.192985 on 1 procs for 280 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.574880716 -516.574880716 -516.574880716 Force two-norm initial, final = 0.000268052 2.72475e-11 Force max component initial, final = 0.000195877 1.77719e-11 Final line search alpha, max atom move = 1 1.77719e-11 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16381 | 0.16381 | 0.16381 | 0.0 | 84.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064044 | 0.0064044 | 0.0064044 | 0.0 | 3.32 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.04 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.16 Other | | 0.0224 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500637 -516.5666 -516.5666 -119.3525 -197.80641 150.78589 -311.03696 -516.5666 0 500700 -516.56703 -516.56703 -4.2199792 -4.4551521 -3.7263905 -4.4783949 -516.56703 0 500800 -516.56705 -516.56705 0.037061196 0.089131647 0.57359287 -0.55154093 -516.56705 0 500900 -516.56705 -516.56705 0.042433667 0.38234217 -0.17722537 -0.077815797 -516.56705 0 501000 -516.56705 -516.56705 -0.13778277 -0.15563234 -0.098004496 -0.15971147 -516.56705 0 501100 -516.56705 -516.56705 0.0003799653 0.00029509758 0.00045270282 0.00039209548 -516.56705 0 501200 -516.56705 -516.56705 -6.2060929e-06 -1.414815e-06 -6.8337434e-06 -1.036972e-05 -516.56705 0 501300 -516.56705 -516.56705 3.5604019e-08 -2.2714925e-07 2.4355604e-07 9.0405261e-08 -516.56705 0 501343 -516.56705 -516.56705 3.9870291e-10 2.9998213e-09 3.5582765e-10 -2.1595402e-09 -516.56705 0 Loop time of 0.912342 on 1 procs for 706 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 = -516.566595923 -516.567047047 -516.567047047 Force two-norm initial, final = 0.326249 9.20308e-12 Force max component initial, final = 0.247193 2.38395e-12 Final line search alpha, max atom move = 1 2.38395e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72386 | 0.72386 | 0.72386 | 0.0 | 79.34 Neigh | 0.033407 | 0.033407 | 0.033407 | 0.0 | 3.66 Comm | 0.033674 | 0.033674 | 0.033674 | 0.0 | 3.69 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.08 Other | | 0.1205 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 501343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501343 -516.56051 -516.56051 -179.45664 -208.59554 166.78618 -496.56057 -516.56051 0 501400 -516.56174 -516.56174 -20.3191 -28.976643 31.010961 -62.991619 -516.56174 0 501500 -516.5618 -516.5618 -7.0446613 -2.2713072 -18.579707 -0.28296988 -516.5618 0 501600 -516.5618 -516.5618 0.49945559 1.2964151 0.357995 -0.15604328 -516.5618 0 501669 -516.5618 -516.5618 -0.12598796 -0.11308372 0.0044664395 -0.26934661 -516.5618 0 Loop time of 0.473814 on 1 procs for 326 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 = -516.56051314 -516.561798386 -516.561798386 Force two-norm initial, final = 0.466439 0.000240535 Force max component initial, final = 0.394584 0.000214029 Final line search alpha, max atom move = 1 0.000214029 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36939 | 0.36939 | 0.36939 | 0.0 | 77.96 Neigh | 0.022082 | 0.022082 | 0.022082 | 0.0 | 4.66 Comm | 0.025978 | 0.025978 | 0.025978 | 0.0 | 5.48 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.08 Other | | 0.05592 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 501669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501669 -516.56958 -516.56958 -261.57598 -204.24384 152.52791 -733.01202 -516.56958 0 501700 -516.57229 -516.57229 -11.150376 -65.792748 53.173118 -20.8315 -516.57229 0 501800 -516.57263 -516.57263 1.136839 8.0700122 -1.8874298 -2.7720653 -516.57263 0 501900 -516.57264 -516.57264 -2.2206436 -1.7103567 -3.2272001 -1.724374 -516.57264 0 502000 -516.57264 -516.57264 -0.97392453 0.87502193 -2.3317923 -1.4650033 -516.57264 0 502100 -516.57264 -516.57264 -0.74667247 -0.45943249 -2.0164847 0.23589978 -516.57264 0 502200 -516.57264 -516.57264 -0.173762 -0.34768554 -0.27398862 0.10038817 -516.57264 0 502300 -516.57264 -516.57264 -0.004515726 -0.0087345635 -0.0011547212 -0.0036578935 -516.57264 0 502400 -516.57264 -516.57264 0.0047578655 0.017679193 -0.0029374149 -0.0004681819 -516.57264 0 502500 -516.57264 -516.57264 1.166537e-05 1.5509052e-05 1.6252513e-05 3.234546e-06 -516.57264 0 502600 -516.57264 -516.57264 1.3138287e-07 5.5637148e-07 -6.4007668e-07 4.778538e-07 -516.57264 0 502657 -516.57264 -516.57264 8.1828703e-09 6.5768334e-09 9.1412721e-09 8.8305055e-09 -516.57264 0 Loop time of 1.20778 on 1 procs for 988 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 = -516.569580175 -516.572641563 -516.572641563 Force two-norm initial, final = 0.647441 1.45807e-11 Force max component initial, final = 0.582343 7.25909e-12 Final line search alpha, max atom move = 1 7.25909e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89574 | 0.89574 | 0.89574 | 0.0 | 74.16 Neigh | 0.049451 | 0.049451 | 0.049451 | 0.0 | 4.09 Comm | 0.056075 | 0.056075 | 0.056075 | 0.0 | 4.64 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.09 Other | | 0.2052 | | | 16.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 502657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502657 -516.60522 -516.60522 -312.64546 -128.69076 90.298006 -899.54362 -516.60522 0 502700 -516.60905 -516.60905 -30.879106 -76.388945 5.2715737 -21.519947 -516.60905 0 502800 -516.60931 -516.60931 -1.4213236 -1.1493689 -0.62060088 -2.494001 -516.60931 0 502900 -516.60932 -516.60932 2.9512942 4.6282882 2.4075709 1.8180236 -516.60932 0 503000 -516.60932 -516.60932 0.45244678 0.4488842 0.32080126 0.58765487 -516.60932 0 503100 -516.60932 -516.60932 0.18906574 -0.011859559 0.562499 0.01655779 -516.60932 0 503200 -516.60932 -516.60932 0.017255662 -0.048136677 -0.019676267 0.11957993 -516.60932 0 503300 -516.60932 -516.60932 0.00074650887 -0.0011980309 0.0029585482 0.00047900933 -516.60932 0 503400 -516.60932 -516.60932 -0.00013803847 -0.00016910997 -0.00020337469 -4.1630753e-05 -516.60932 0 503461 -516.60932 -516.60932 -4.9689254e-07 -7.536382e-07 -1.8863076e-07 -5.4840867e-07 -516.60932 0 Loop time of 1.04387 on 1 procs for 804 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 = -516.60521694 -516.609320115 -516.609320115 Force two-norm initial, final = 0.766434 7.86754e-10 Force max component initial, final = 0.714387 5.98345e-10 Final line search alpha, max atom move = 1 5.98345e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8138 | 0.8138 | 0.8138 | 0.0 | 77.96 Neigh | 0.061474 | 0.061474 | 0.061474 | 0.0 | 5.89 Comm | 0.049989 | 0.049989 | 0.049989 | 0.0 | 4.79 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.08 Other | | 0.1176 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503461 -516.66023 -516.66023 -169.20809 169.35043 25.847242 -702.82194 -516.66023 0 503500 -516.66243 -516.66243 77.092718 52.799078 39.716891 138.76218 -516.66243 0 503600 -516.66259 -516.66259 -3.8835878 -12.943297 -4.2775136 5.5700469 -516.66259 0 503700 -516.66259 -516.66259 0.65246273 0.29057852 1.0144669 0.65234281 -516.66259 0 503800 -516.66259 -516.66259 -0.19225757 -0.066651488 -0.40104375 -0.10907746 -516.66259 0 503900 -516.66259 -516.66259 0.0048761727 0.010138766 0.010209255 -0.0057195033 -516.66259 0 504000 -516.66259 -516.66259 0.0014521855 0.0014148226 0.00062665771 0.0023150761 -516.66259 0 504036 -516.66259 -516.66259 0.00043705724 8.8229652e-05 0.0002375347 0.00098540737 -516.66259 0 Loop time of 0.6952 on 1 procs for 575 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 = -516.660228276 -516.662591417 -516.662591417 Force two-norm initial, final = 0.60782 8.0844e-07 Force max component initial, final = 0.557957 7.82332e-07 Final line search alpha, max atom move = 1 7.82332e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48617 | 0.48617 | 0.48617 | 0.0 | 69.93 Neigh | 0.075772 | 0.075772 | 0.075772 | 0.0 | 10.90 Comm | 0.030277 | 0.030277 | 0.030277 | 0.0 | 4.36 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.09 Other | | 0.1023 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 504036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504036 -516.71864 -516.71864 -66.940064 372.87547 -35.42118 -538.27448 -516.71864 0 504100 -516.71994 -516.71994 3.4941655 -12.525289 17.030322 5.9774637 -516.71994 0 504200 -516.71998 -516.71998 -4.1554069 -5.4648453 -3.7509645 -3.2504109 -516.71998 0 504300 -516.71998 -516.71998 -2.9107621 -3.8462223 -3.354657 -1.5314069 -516.71998 0 504400 -516.71998 -516.71998 -0.0034094166 -0.0046288127 -0.0019974285 -0.0036020087 -516.71998 0 504500 -516.71998 -516.71998 -8.9397876e-07 -1.4885425e-06 -7.0950233e-07 -4.8389142e-07 -516.71998 0 504589 -516.71998 -516.71998 7.5817413e-09 1.1683927e-08 9.4538124e-09 1.6074843e-09 -516.71998 0 Loop time of 0.690637 on 1 procs for 553 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.718639616 -516.71998046 -516.71998046 Force two-norm initial, final = 0.541977 4.4963e-11 Force max component initial, final = 0.427235 1.11907e-11 Final line search alpha, max atom move = 1 1.11907e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53419 | 0.53419 | 0.53419 | 0.0 | 77.35 Neigh | 0.064284 | 0.064284 | 0.064284 | 0.0 | 9.31 Comm | 0.037208 | 0.037208 | 0.037208 | 0.0 | 5.39 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.09 Other | | 0.05426 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 504589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504589 -516.77035 -516.77035 17.424624 495.88823 -90.006358 -353.608 -516.77035 0 504600 -516.77081 -516.77081 141.10281 -42.638431 254.03772 211.90913 -516.77081 0 504700 -516.77095 -516.77095 -5.1421593 -2.7541756 -6.4496842 -6.2226181 -516.77095 0 504800 -516.77095 -516.77095 -0.087708257 0.53827212 -0.00069570996 -0.80070118 -516.77095 0 504900 -516.77095 -516.77095 -0.022494457 0.15307618 -0.055138675 -0.16542088 -516.77095 0 505000 -516.77095 -516.77095 8.3185919e-06 0.00014858476 0.00034310008 -0.00046672906 -516.77095 0 505040 -516.77095 -516.77095 5.0375117e-06 -2.1333733e-05 2.941171e-06 3.3505097e-05 -516.77095 0 Loop time of 0.580848 on 1 procs for 451 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 = -516.770354831 -516.770954569 -516.770954569 Force two-norm initial, final = 0.498497 1.22273e-07 Force max component initial, final = 0.393546 2.65932e-08 Final line search alpha, max atom move = 1 2.65932e-08 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44485 | 0.44485 | 0.44485 | 0.0 | 76.59 Neigh | 0.03374 | 0.03374 | 0.03374 | 0.0 | 5.81 Comm | 0.02329 | 0.02329 | 0.02329 | 0.0 | 4.01 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.08 Other | | 0.0784 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 505040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505040 -516.80519 -516.80519 186.94829 757.12475 -124.3246 -71.955274 -516.80519 0 505100 -516.80531 -516.80531 -0.20537223 0.83577126 -0.45653615 -0.9953518 -516.80531 0 505200 -516.80531 -516.80531 -0.45327549 -0.65221298 -0.72933016 0.021716662 -516.80531 0 505300 -516.80531 -516.80531 -0.15774841 0.048369607 -0.3448365 -0.17677834 -516.80531 0 505400 -516.80531 -516.80531 -0.24270874 -0.16686088 -0.15275423 -0.4085111 -516.80531 0 505500 -516.80531 -516.80531 -0.00067300434 -0.00094791168 -0.000770693 -0.00030040833 -516.80531 0 505600 -516.80531 -516.80531 -8.6757637e-07 -1.1663261e-05 4.3143335e-06 4.7461986e-06 -516.80531 0 505663 -516.80531 -516.80531 3.8737794e-07 4.8378671e-07 1.9080957e-07 4.8753754e-07 -516.80531 0 Loop time of 0.733514 on 1 procs for 623 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 = -516.805193167 -516.805313938 -516.805313938 Force two-norm initial, final = 0.611938 5.7199e-10 Force max component initial, final = 0.600844 3.86963e-10 Final line search alpha, max atom move = 1 3.86963e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63859 | 0.63859 | 0.63859 | 0.0 | 87.06 Neigh | 0.0039306 | 0.0039306 | 0.0039306 | 0.0 | 0.54 Comm | 0.013928 | 0.013928 | 0.013928 | 0.0 | 1.90 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.09 Other | | 0.07629 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 505663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505663 -516.81377 -516.81377 258.93064 722.77821 -122.20162 176.21534 -516.81377 0 505700 -516.81396 -516.81396 7.5449852 57.173154 -48.980285 14.442086 -516.81396 0 505800 -516.81397 -516.81397 -0.18762795 0.078768782 -0.24072071 -0.40093191 -516.81397 0 505900 -516.81397 -516.81397 -0.37581821 -0.78796023 -0.01271268 -0.32678173 -516.81397 0 506000 -516.81397 -516.81397 -0.11640789 -0.066445407 -0.18536664 -0.097411614 -516.81397 0 506100 -516.81397 -516.81397 0.08940965 0.21698793 0.085547767 -0.034306752 -516.81397 0 506200 -516.81397 -516.81397 0.0021740907 -0.0008001063 0.0019174106 0.0054049676 -516.81397 0 506300 -516.81397 -516.81397 0.0063058753 0.0028424321 0.01040584 0.0056693536 -516.81397 0 506400 -516.81397 -516.81397 -0.0001330895 -0.00023846306 -8.1442888e-05 -7.9362544e-05 -516.81397 0 506500 -516.81397 -516.81397 -1.6374393e-08 -2.1826386e-08 -1.1601013e-08 -1.5695779e-08 -516.81397 0 506600 -516.81397 -516.81397 2.3147075e-09 -1.9657706e-08 3.5121449e-09 2.3089683e-08 -516.81397 0 506613 -516.81397 -516.81397 3.5830405e-09 5.9409147e-09 4.9811502e-09 -1.7294333e-10 -516.81397 0 Loop time of 1.11044 on 1 procs for 950 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 = -516.813766401 -516.813969174 -516.813969174 Force two-norm initial, final = 0.600206 6.81146e-12 Force max component initial, final = 0.573637 4.71456e-12 Final line search alpha, max atom move = 1 4.71456e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88154 | 0.88154 | 0.88154 | 0.0 | 79.39 Neigh | 0.0064216 | 0.0064216 | 0.0064216 | 0.0 | 0.58 Comm | 0.033372 | 0.033372 | 0.033372 | 0.0 | 3.01 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.09 Other | | 0.1879 | | | 16.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 506613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506613 -516.797 -516.797 279.0553 495.67379 -63.508934 405.00104 -516.797 0 506700 -516.79773 -516.79773 5.5337215 36.100677 -7.6725652 -11.826947 -516.79773 0 506800 -516.79774 -516.79774 0.28094915 -0.186066 0.55513471 0.47377872 -516.79774 0 506900 -516.79774 -516.79774 0.02703794 0.11856478 0.013131105 -0.050582068 -516.79774 0 507000 -516.79774 -516.79774 0.0024432301 -0.009488085 0.021299748 -0.0044819722 -516.79774 0 507090 -516.79774 -516.79774 0.00079553908 -0.0013064822 0.0019624361 0.0017306633 -516.79774 0 Loop time of 0.613017 on 1 procs for 477 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 = -516.796998106 -516.79774282 -516.79774282 Force two-norm initial, final = 0.522546 2.33329e-06 Force max component initial, final = 0.393456 1.55817e-06 Final line search alpha, max atom move = 1 1.55817e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47943 | 0.47943 | 0.47943 | 0.0 | 78.21 Neigh | 0.032244 | 0.032244 | 0.032244 | 0.0 | 5.26 Comm | 0.012691 | 0.012691 | 0.012691 | 0.0 | 2.07 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.09 Other | | 0.08801 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 507090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507090 -516.7648 -516.7648 484.91213 587.65781 104.00241 763.07619 -516.7648 0 507100 -516.7668 -516.7668 298.66563 0.51448862 173.17143 722.31097 -516.7668 0 507200 -516.76742 -516.76742 -0.37751407 -2.0815945 -2.8272481 3.7763004 -516.76742 0 507300 -516.76743 -516.76743 0.7023439 2.5445468 1.0230602 -1.4605753 -516.76743 0 507400 -516.76743 -516.76743 0.57027414 -1.3252698 1.6674167 1.3686756 -516.76743 0 507500 -516.76743 -516.76743 0.11530468 0.041253506 0.20328786 0.10137266 -516.76743 0 507600 -516.76743 -516.76743 0.068458828 0.075579264 0.047050701 0.082746521 -516.76743 0 507700 -516.76743 -516.76743 0.0048833343 0.0052784579 0.0052424268 0.0041291181 -516.76743 0 507730 -516.76743 -516.76743 0.0065945944 0.0070812929 0.005049952 0.0076525384 -516.76743 0 Loop time of 0.8324 on 1 procs for 640 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 = -516.764798581 -516.767434066 -516.767434066 Force two-norm initial, final = 0.797314 9.32312e-06 Force max component initial, final = 0.60584 6.07663e-06 Final line search alpha, max atom move = 1 6.07663e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63234 | 0.63234 | 0.63234 | 0.0 | 75.97 Neigh | 0.054997 | 0.054997 | 0.054997 | 0.0 | 6.61 Comm | 0.016886 | 0.016886 | 0.016886 | 0.0 | 2.03 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.08 Other | | 0.1274 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507730 -516.73098 -516.73098 555.70732 616.78081 142.35149 907.98965 -516.73098 0 507800 -516.73452 -516.73452 -5.4067355 -7.011853 -2.7917407 -6.4166129 -516.73452 0 507900 -516.73459 -516.73459 -8.955017 -5.574671 -12.20498 -9.0854 -516.73459 0 508000 -516.73459 -516.73459 -0.19524126 -0.083139308 -0.41914545 -0.083439021 -516.73459 0 508100 -516.73459 -516.73459 -0.0079364829 -0.0061444328 -0.01218676 -0.0054782555 -516.73459 0 508200 -516.73459 -516.73459 -1.4658769e-05 -0.0002702243 8.5339087e-05 0.00014090891 -516.73459 0 508300 -516.73459 -516.73459 -4.5521814e-06 -1.3891143e-06 -5.2767913e-06 -6.9906384e-06 -516.73459 0 508400 -516.73459 -516.73459 -1.9418226e-09 -9.9142864e-10 -6.1389789e-09 1.3049397e-09 -516.73459 0 508444 -516.73459 -516.73459 2.3081689e-09 -6.812081e-09 -1.9008921e-09 1.563748e-08 -516.73459 0 Loop time of 0.847188 on 1 procs for 714 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 = -516.730981765 -516.734593995 -516.734593995 Force two-norm initial, final = 0.915221 1.37399e-11 Force max component initial, final = 0.721164 1.2422e-11 Final line search alpha, max atom move = 1 1.2422e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66062 | 0.66062 | 0.66062 | 0.0 | 77.98 Neigh | 0.033752 | 0.033752 | 0.033752 | 0.0 | 3.98 Comm | 0.062792 | 0.062792 | 0.062792 | 0.0 | 7.41 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.10 Other | | 0.08903 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508444 -516.69683 -516.69683 302.73073 103.26838 50.383556 754.54026 -516.69683 0 508500 -516.69938 -516.69938 45.530287 59.890788 31.860741 44.839332 -516.69938 0 508600 -516.69945 -516.69945 1.8579134 2.1679475 2.8327728 0.5730199 -516.69945 0 508700 -516.69945 -516.69945 0.4176414 0.79451969 -0.5846779 1.0430824 -516.69945 0 508800 -516.69945 -516.69945 -0.055320561 -0.72031959 0.40289074 0.15146717 -516.69945 0 508900 -516.69945 -516.69945 -0.02278606 -0.02366722 -0.072544598 0.027853639 -516.69945 0 509000 -516.69945 -516.69945 -0.0013842909 -0.001963745 -0.0030989965 0.00090986867 -516.69945 0 509100 -516.69945 -516.69945 -0.00012081422 -0.00015489045 -0.00020818225 6.300239e-07 -516.69945 0 509200 -516.69945 -516.69945 -8.0810201e-07 -1.0967753e-05 6.1838535e-06 2.3595935e-06 -516.69945 0 509300 -516.69945 -516.69945 -2.4318883e-09 8.9066129e-09 -1.3708034e-08 -2.4942441e-09 -516.69945 0 509329 -516.69945 -516.69945 -1.9158603e-08 -1.036992e-08 -2.5704377e-08 -2.1401511e-08 -516.69945 0 Loop time of 0.600786 on 1 procs for 885 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.696825461 -516.699448074 -516.699448074 Force two-norm initial, final = 0.64375 2.86249e-11 Force max component initial, final = 0.599535 2.04294e-11 Final line search alpha, max atom move = 1 2.04294e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46333 | 0.46333 | 0.46333 | 0.0 | 77.12 Neigh | 0.033396 | 0.033396 | 0.033396 | 0.0 | 5.56 Comm | 0.022464 | 0.022464 | 0.022464 | 0.0 | 3.74 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.15 Other | | 0.08051 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 509329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509329 -516.6613 -516.6613 11.78996 -454.78666 -88.64627 578.80281 -516.6613 0 509400 -516.66286 -516.66286 10.54835 5.4762364 19.945452 6.2233617 -516.66286 0 509500 -516.6629 -516.6629 -1.5627406 -3.6716484 0.44948152 -1.4660549 -516.6629 0 509600 -516.6629 -516.6629 0.16495309 0.019826052 -0.35397534 0.82900854 -516.6629 0 509700 -516.6629 -516.6629 1.7410377 4.618169 -1.9068252 2.5117693 -516.6629 0 509800 -516.6629 -516.6629 0.57924824 0.57461083 0.67020982 0.49292409 -516.6629 0 509900 -516.6629 -516.6629 0.11732998 0.2368177 0.25110441 -0.13593217 -516.6629 0 510000 -516.6629 -516.6629 0.027328231 0.061995147 -0.05608956 0.076079106 -516.6629 0 510100 -516.6629 -516.6629 -0.026990918 -0.019839154 -0.0091408883 -0.051992713 -516.6629 0 510200 -516.6629 -516.6629 0.0002485965 0.00034780047 0.00032318849 7.4800528e-05 -516.6629 0 510300 -516.6629 -516.6629 3.6566702e-06 2.0270985e-05 -1.7392316e-05 8.0913415e-06 -516.6629 0 510400 -516.6629 -516.6629 -3.904599e-08 -5.252052e-07 2.7839526e-07 1.2967197e-07 -516.6629 0 510455 -516.6629 -516.6629 7.4433296e-09 -9.6887974e-09 -2.4609378e-09 3.4479724e-08 -516.6629 0 Loop time of 0.960328 on 1 procs for 1126 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.661296818 -516.662899474 -516.662899474 Force two-norm initial, final = 0.611959 5.14421e-11 Force max component initial, final = 0.460023 2.73996e-11 Final line search alpha, max atom move = 1 2.73996e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78593 | 0.78593 | 0.78593 | 0.0 | 81.84 Neigh | 0.017335 | 0.017335 | 0.017335 | 0.0 | 1.81 Comm | 0.026589 | 0.026589 | 0.026589 | 0.0 | 2.77 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.03 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.13 Other | | 0.129 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510455 -516.62349 -516.62349 -170.5454 -796.4365 -218.57077 503.37106 -516.62349 0 510500 -516.62464 -516.62464 13.026691 53.842736 -19.361857 4.5991947 -516.62464 0 510600 -516.62472 -516.62472 -0.29124386 0.21316914 0.36665533 -1.453556 -516.62472 0 510700 -516.62472 -516.62472 -0.74145237 -1.5935327 -0.36265489 -0.26816951 -516.62472 0 510800 -516.62472 -516.62472 0.32688481 0.81200986 0.22427613 -0.055631556 -516.62472 0 510900 -516.62472 -516.62472 -0.17356191 -0.30798859 0.17444723 -0.38714436 -516.62472 0 511000 -516.62472 -516.62472 -0.0021459379 -0.0032314928 -0.00025166981 -0.002954651 -516.62472 0 511100 -516.62472 -516.62472 -0.00025760727 0.0004982726 -0.00036972226 -0.00090137213 -516.62472 0 511200 -516.62472 -516.62472 -2.2864885e-06 1.7358028e-06 -5.7685286e-06 -2.8267398e-06 -516.62472 0 511252 -516.62472 -516.62472 2.4518973e-09 1.3677027e-08 2.2917484e-09 -8.613083e-09 -516.62472 0 Loop time of 0.64785 on 1 procs for 797 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.623489816 -516.624723847 -516.624723847 Force two-norm initial, final = 0.78114 2.28367e-11 Force max component initial, final = 0.633055 1.08742e-11 Final line search alpha, max atom move = 1 1.08742e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53304 | 0.53304 | 0.53304 | 0.0 | 82.28 Neigh | 0.016963 | 0.016963 | 0.016963 | 0.0 | 2.62 Comm | 0.018843 | 0.018843 | 0.018843 | 0.0 | 2.91 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.14 Other | | 0.07796 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 511252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511252 -516.58185 -516.58185 -330.69283 -1076.1574 -349.94117 434.02008 -516.58185 0 511300 -516.58276 -516.58276 8.0234022 1.4109984 19.758899 2.9003093 -516.58276 0 511400 -516.58281 -516.58281 3.8422172 9.7338921 -4.9160023 6.708762 -516.58281 0 511500 -516.58281 -516.58281 -0.88429904 -0.95310794 -1.4442574 -0.25553179 -516.58281 0 511600 -516.58281 -516.58281 0.0027150936 0.0084339932 0.033871251 -0.034159963 -516.58281 0 511639 -516.58281 -516.58281 0.00044791293 -0.0022367817 0.014749972 -0.011169452 -516.58281 0 Loop time of 0.424341 on 1 procs for 387 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.581849127 -516.582809195 -516.582809195 Force two-norm initial, final = 0.970192 1.49845e-05 Force max component initial, final = 0.85538 1.17228e-05 Final line search alpha, max atom move = 1 1.17228e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35114 | 0.35114 | 0.35114 | 0.0 | 82.75 Neigh | 0.017147 | 0.017147 | 0.017147 | 0.0 | 4.04 Comm | 0.010008 | 0.010008 | 0.010008 | 0.0 | 2.36 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.09 Other | | 0.04557 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511639 -516.56868 -516.56868 -90.684751 29.480219 -482.82355 181.28908 -516.56868 0 511700 -516.56885 -516.56885 4.075168 4.7237448 -0.43831091 7.9400702 -516.56885 0 511800 -516.56886 -516.56886 -0.079462935 0.014703805 0.12418671 -0.37727932 -516.56886 0 511900 -516.56886 -516.56886 0.047219067 -0.10410206 0.11689656 0.12886271 -516.56886 0 512000 -516.56886 -516.56886 0.0052468526 0.05207813 -0.026864978 -0.0094725947 -516.56886 0 512100 -516.56886 -516.56886 0.0072836043 0.0068676528 0.0027792923 0.012203868 -516.56886 0 512174 -516.56886 -516.56886 0.0057470912 0.0060562085 0.0089250763 0.0022599888 -516.56886 0 Loop time of 0.344659 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.5686793 -516.568855911 -516.568855911 Force two-norm initial, final = 0.413298 8.87466e-06 Force max component initial, final = 0.383727 7.09442e-06 Final line search alpha, max atom move = 1 7.09442e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28202 | 0.28202 | 0.28202 | 0.0 | 81.83 Neigh | 0.0054915 | 0.0054915 | 0.0054915 | 0.0 | 1.59 Comm | 0.012629 | 0.012629 | 0.012629 | 0.0 | 3.66 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.17 Other | | 0.04383 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 512174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512174 -516.53132 -516.53132 -139.13878 -848.91496 -270.35289 701.85152 -516.53132 0 512200 -516.5332 -516.5332 117.92184 219.83216 170.10336 -36.170001 -516.5332 0 512300 -516.5335 -516.5335 -0.84259717 0.27653339 -5.9808125 3.1764876 -516.5335 0 512400 -516.5335 -516.5335 -0.91551062 -1.9939572 0.60492607 -1.3575007 -516.5335 0 512500 -516.5335 -516.5335 -0.050414421 -0.17006745 -0.0065031482 0.02532733 -516.5335 0 512600 -516.5335 -516.5335 -0.0014062621 0.0072504374 8.5327917e-05 -0.011554552 -516.5335 0 512632 -516.5335 -516.5335 -0.00096965339 -0.0062579102 -0.0058238527 0.0091728027 -516.5335 0 Loop time of 0.311345 on 1 procs for 458 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.531318395 -516.533503527 -516.533503527 Force two-norm initial, final = 0.919673 1.0047e-05 Force max component initial, final = 0.674668 7.2879e-06 Final line search alpha, max atom move = 1 7.2879e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23751 | 0.23751 | 0.23751 | 0.0 | 76.28 Neigh | 0.023277 | 0.023277 | 0.023277 | 0.0 | 7.48 Comm | 0.012606 | 0.012606 | 0.012606 | 0.0 | 4.05 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.17 Other | | 0.03732 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512632 -516.51216 -516.51216 -33.828654 -628.06914 -266.03913 792.62231 -516.51216 0 512700 -516.51481 -516.51481 -98.432847 -61.087047 -135.86166 -98.349831 -516.51481 0 512800 -516.51489 -516.51489 -1.3897505 -0.55275268 -1.5876714 -2.0288274 -516.51489 0 512900 -516.51489 -516.51489 1.4297732 1.4293305 -0.30466963 3.1646588 -516.51489 0 513000 -516.51489 -516.51489 0.40265488 0.45583846 0.39245742 0.35966876 -516.51489 0 513100 -516.51489 -516.51489 0.0024183943 -0.0019710842 0.017686284 -0.0084600171 -516.51489 0 513200 -516.51489 -516.51489 0.00047518049 0.00050961385 0.00064955097 0.00026637665 -516.51489 0 513300 -516.51489 -516.51489 0.00012350552 0.00014656402 -3.2388852e-05 0.0002563414 -516.51489 0 513335 -516.51489 -516.51489 -2.0881748e-05 -5.5242592e-05 -4.847226e-05 4.1069607e-05 -516.51489 0 Loop time of 0.530051 on 1 procs for 703 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.512159557 -516.514894733 -516.514894733 Force two-norm initial, final = 0.855825 6.75384e-08 Force max component initial, final = 0.629964 4.39197e-08 Final line search alpha, max atom move = 1 4.39197e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42222 | 0.42222 | 0.42222 | 0.0 | 79.66 Neigh | 0.020312 | 0.020312 | 0.020312 | 0.0 | 3.83 Comm | 0.017842 | 0.017842 | 0.017842 | 0.0 | 3.37 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.14 Other | | 0.0688 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513335 -516.51457 -516.51457 -31.694186 -499.79061 -236.00775 640.7158 -516.51457 0 513400 -516.51616 -516.51616 -6.3255883 -7.1922066 -3.251377 -8.5331813 -516.51616 0 513500 -516.5162 -516.5162 7.6671844 8.7054858 5.9207479 8.3753194 -516.5162 0 513600 -516.5162 -516.5162 -0.44779175 -0.4188056 0.042470572 -0.96704022 -516.5162 0 513700 -516.5162 -516.5162 0.75671694 0.70612307 0.65528889 0.90873887 -516.5162 0 513800 -516.5162 -516.5162 0.0075184869 -0.0043644851 0.011422607 0.015497338 -516.5162 0 513900 -516.5162 -516.5162 -0.020311206 -0.0083249058 -0.023177454 -0.029431259 -516.5162 0 514000 -516.5162 -516.5162 0.00083272568 -0.0049484208 -0.0035689925 0.01101559 -516.5162 0 514019 -516.5162 -516.5162 -7.1185469e-05 -0.0015928958 0.00038797767 0.00099136169 -516.5162 0 Loop time of 0.789542 on 1 procs for 684 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 = -516.514571392 -516.51620446 -516.51620446 Force two-norm initial, final = 0.692509 1.93345e-06 Force max component initial, final = 0.509304 1.26648e-06 Final line search alpha, max atom move = 1 1.26648e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58919 | 0.58919 | 0.58919 | 0.0 | 74.62 Neigh | 0.071374 | 0.071374 | 0.071374 | 0.0 | 9.04 Comm | 0.037288 | 0.037288 | 0.037288 | 0.0 | 4.72 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.10 Other | | 0.09074 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514019 -516.53057 -516.53057 -54.950093 -393.77428 -205.97034 434.89434 -516.53057 0 514100 -516.53127 -516.53127 4.2423912 2.2615174 6.2454935 4.2201627 -516.53127 0 514200 -516.53127 -516.53127 -3.6260475 -4.8503414 -2.6692599 -3.3585412 -516.53127 0 514300 -516.53127 -516.53127 -0.59174745 -0.77127131 -1.2662496 0.26227852 -516.53127 0 514400 -516.53127 -516.53127 0.023186923 0.017227553 0.020588211 0.031745004 -516.53127 0 514500 -516.53127 -516.53127 0.00010302255 0.00082533779 4.8441319e-05 -0.00056471144 -516.53127 0 514600 -516.53127 -516.53127 6.7249217e-05 5.751004e-05 3.8495484e-05 0.00010574213 -516.53127 0 514637 -516.53127 -516.53127 -1.069018e-05 4.2235661e-05 -9.4507238e-05 2.0201036e-05 -516.53127 0 Loop time of 0.395675 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 = -516.530572271 -516.531272673 -516.531272673 Force two-norm initial, final = 0.506959 8.82425e-08 Force max component initial, final = 0.345728 7.51352e-08 Final line search alpha, max atom move = 1 7.51352e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30953 | 0.30953 | 0.30953 | 0.0 | 78.23 Neigh | 0.019232 | 0.019232 | 0.019232 | 0.0 | 4.86 Comm | 0.015818 | 0.015818 | 0.015818 | 0.0 | 4.00 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.04 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.17 Other | | 0.05027 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 514637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514637 -516.55269 -516.55269 -100.58325 -337.01191 -182.2006 217.46277 -516.55269 0 514700 -516.55286 -516.55286 5.5214464 7.312714 -5.6749082 14.926533 -516.55286 0 514800 -516.55286 -516.55286 0.21304429 -0.39915235 0.75386727 0.28441795 -516.55286 0 514900 -516.55286 -516.55286 -0.0012821848 -0.025602447 0.007004677 0.014751215 -516.55286 0 515000 -516.55286 -516.55286 0.004510416 0.0075277011 0.0082486308 -0.0022450839 -516.55286 0 515100 -516.55286 -516.55286 5.6267923e-05 -0.00012387865 -2.6578616e-05 0.00031926104 -516.55286 0 515200 -516.55286 -516.55286 -1.0068376e-08 -3.9221056e-08 -1.0873043e-07 1.1774636e-07 -516.55286 0 515225 -516.55286 -516.55286 6.0635136e-09 1.7400872e-08 -2.2342127e-08 2.3131795e-08 -516.55286 0 Loop time of 0.687186 on 1 procs for 588 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 = -516.552685659 -516.552864904 -516.552864904 Force two-norm initial, final = 0.35499 3.74185e-11 Force max component initial, final = 0.267921 1.83871e-11 Final line search alpha, max atom move = 1 1.83871e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57511 | 0.57511 | 0.57511 | 0.0 | 83.69 Neigh | 0.010869 | 0.010869 | 0.010869 | 0.0 | 1.58 Comm | 0.026624 | 0.026624 | 0.026624 | 0.0 | 3.87 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.10 Other | | 0.07381 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 515225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515225 -516.57391 -516.57391 -157.5995 -322.28878 -155.09131 4.5815997 -516.57391 0 515300 -516.57392 -516.57392 0.00185202 -0.0069102476 0.014505733 -0.0020394255 -516.57392 0 515400 -516.57392 -516.57392 2.8823294e-05 0.00010275689 0.00011989532 -0.00013618233 -516.57392 0 515500 -516.57392 -516.57392 1.3326421e-07 3.7009114e-07 -1.355104e-07 1.6521191e-07 -516.57392 0 515504 -516.57392 -516.57392 -6.0124718e-07 -5.7924724e-07 -2.0774022e-06 8.5290793e-07 -516.57392 0 Loop time of 0.339064 on 1 procs for 279 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 = -516.573905426 -516.573919411 -516.573919411 Force two-norm initial, final = 0.284396 2.48046e-09 Force max component initial, final = 0.256208 1.65136e-09 Final line search alpha, max atom move = 1 1.65136e-09 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29133 | 0.29133 | 0.29133 | 0.0 | 85.92 Neigh | 0.0016551 | 0.0016551 | 0.0016551 | 0.0 | 0.49 Comm | 0.0064933 | 0.0064933 | 0.0064933 | 0.0 | 1.92 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.09 Other | | 0.03922 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 515504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515504 -516.58773 -516.58773 -185.71641 -300.22831 -115.55636 -141.36456 -516.58773 0 515600 -516.58779 -516.58779 0.6047429 3.476825 -3.2270572 1.5644609 -516.58779 0 515700 -516.58779 -516.58779 0.078934367 -0.085553223 0.19782215 0.12453417 -516.58779 0 515800 -516.58779 -516.58779 0.033103422 0.083243475 0.082182491 -0.066115701 -516.58779 0 515900 -516.58779 -516.58779 -0.00022386977 -0.00026347162 -0.00025228594 -0.00015585176 -516.58779 0 515940 -516.58779 -516.58779 -2.4262464e-06 -2.441043e-06 -2.7817285e-06 -2.0559677e-06 -516.58779 0 Loop time of 0.30494 on 1 procs for 436 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.587726671 -516.587787932 -516.587787932 Force two-norm initial, final = 0.281183 2.15738e-08 Force max component initial, final = 0.238652 4.82108e-09 Final line search alpha, max atom move = 1 4.82108e-09 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24184 | 0.24184 | 0.24184 | 0.0 | 79.31 Neigh | 0.01704 | 0.01704 | 0.01704 | 0.0 | 5.59 Comm | 0.010474 | 0.010474 | 0.010474 | 0.0 | 3.43 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.16 Other | | 0.03502 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 515940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515940 -516.59216 -516.59216 -72.468845 -114.74427 -40.989165 -61.673103 -516.59216 0 516000 -516.59218 -516.59218 -4.3289314 -4.4184635 -7.442318 -1.1260128 -516.59218 0 516100 -516.59218 -516.59218 -0.036211548 -0.42468133 0.11169968 0.204347 -516.59218 0 516200 -516.59218 -516.59218 -0.11450582 -0.1166295 0.17425939 -0.40114736 -516.59218 0 516300 -516.59218 -516.59218 -0.0044446641 0.00064076315 -0.0080341769 -0.0059405786 -516.59218 0 516400 -516.59218 -516.59218 -2.5637206e-05 -0.00010494515 0.00029358626 -0.00026555274 -516.59218 0 516500 -516.59218 -516.59218 -6.6454742e-06 4.7008646e-06 -3.0708286e-05 6.0709984e-06 -516.59218 0 516600 -516.59218 -516.59218 -7.2045449e-07 -8.803093e-07 -2.7353419e-07 -1.00752e-06 -516.59218 0 516695 -516.59218 -516.59218 -1.5261874e-09 2.2510039e-09 9.6544738e-11 -6.9261107e-09 -516.59218 0 Loop time of 0.473454 on 1 procs for 755 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.592164128 -516.592175536 -516.592175536 Force two-norm initial, final = 0.109483 8.01179e-12 Force max component initial, final = 0.0912007 5.5048e-12 Final line search alpha, max atom move = 1 5.5048e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3894 | 0.3894 | 0.3894 | 0.0 | 82.25 Neigh | 0.0040994 | 0.0040994 | 0.0040994 | 0.0 | 0.87 Comm | 0.019268 | 0.019268 | 0.019268 | 0.0 | 4.07 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.19 Other | | 0.05967 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 516695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516695 -516.58768 -516.58768 74.163871 117.36225 41.939001 63.19036 -516.58768 0 516700 -516.58769 -516.58769 24.720869 96.70984 -33.621634 11.074401 -516.58769 0 516800 -516.5877 -516.5877 -0.31629245 -0.97048404 -0.21233232 0.23393899 -516.5877 0 516900 -516.5877 -516.5877 0.045651211 0.35281731 0.20921511 -0.42507879 -516.5877 0 517000 -516.5877 -516.5877 -0.2152183 -0.26938018 -0.17687978 -0.19939494 -516.5877 0 517100 -516.5877 -516.5877 0.021616474 0.064040686 0.059911914 -0.059103178 -516.5877 0 517200 -516.5877 -516.5877 0.002629443 0.00022950841 0.0032109675 0.0044478529 -516.5877 0 517251 -516.5877 -516.5877 -0.00060551617 -0.00011574291 -0.00061743613 -0.0010833695 -516.5877 0 Loop time of 0.644969 on 1 procs for 556 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 = -516.587683934 -516.587695836 -516.587695836 Force two-norm initial, final = 0.112024 1.16962e-06 Force max component initial, final = 0.0932777 8.61075e-07 Final line search alpha, max atom move = 1 8.61075e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57345 | 0.57345 | 0.57345 | 0.0 | 88.91 Neigh | 0.001466 | 0.001466 | 0.001466 | 0.0 | 0.23 Comm | 0.024924 | 0.024924 | 0.024924 | 0.0 | 3.86 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.11 Other | | 0.04429 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 517251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517251 -516.57367 -516.57367 184.52478 299.36668 116.20656 138.0011 -516.57367 0 517300 -516.57373 -516.57373 -2.3063855 0.40950702 -4.610144 -2.7185196 -516.57373 0 517400 -516.57373 -516.57373 0.60822772 0.70704348 0.93413608 0.18350361 -516.57373 0 517500 -516.57373 -516.57373 0.1820057 0.037482562 0.49692561 0.011608943 -516.57373 0 517600 -516.57373 -516.57373 0.026554908 0.063590939 0.017814593 -0.0017408077 -516.57373 0 517700 -516.57373 -516.57373 4.7644898e-06 1.145995e-05 1.0238862e-05 -7.4053423e-06 -516.57373 0 517757 -516.57373 -516.57373 3.978015e-08 -1.0408081e-06 -1.8907178e-06 3.0508663e-06 -516.57373 0 Loop time of 0.54624 on 1 procs for 506 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.573669462 -516.573729379 -516.573729379 Force two-norm initial, final = 0.279591 3.05659e-09 Force max component initial, final = 0.237942 2.42511e-09 Final line search alpha, max atom move = 1 2.42511e-09 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48157 | 0.48157 | 0.48157 | 0.0 | 88.16 Neigh | 0.0043561 | 0.0043561 | 0.0043561 | 0.0 | 0.80 Comm | 0.023105 | 0.023105 | 0.023105 | 0.0 | 4.23 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.09 Other | | 0.03663 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 517757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517757 -516.55262 -516.55262 157.19007 322.29278 155.35912 -6.0816974 -516.55262 0 517800 -516.55263 -516.55263 -0.02378638 -0.050993963 -0.069489706 0.049124529 -516.55263 0 517900 -516.55263 -516.55263 -0.024864122 -0.015784646 -0.018043534 -0.040764187 -516.55263 0 518000 -516.55263 -516.55263 -0.0015135274 -0.003803787 9.2587153e-06 -0.00074605394 -516.55263 0 518096 -516.55263 -516.55263 -0.00023351503 -7.2994908e-05 -0.0011237646 0.00049621447 -516.55263 0 Loop time of 0.362179 on 1 procs for 339 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 = -516.552617627 -516.552631781 -516.552631781 Force two-norm initial, final = 0.284492 1.00586e-06 Force max component initial, final = 0.256191 8.93338e-07 Final line search alpha, max atom move = 1 8.93338e-07 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29029 | 0.29029 | 0.29029 | 0.0 | 80.15 Neigh | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.30 Comm | 0.019557 | 0.019557 | 0.019557 | 0.0 | 5.40 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.08 Other | | 0.05089 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 518096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518096 -516.5309 -516.5309 109.5418 346.64563 183.12408 -201.14429 -516.5309 0 518100 -516.53094 -516.53094 -136.51054 -90.999944 -53.065134 -265.46654 -516.53094 0 518200 -516.53107 -516.53107 3.1068105 6.2159048 0.75575102 2.3487756 -516.53107 0 518300 -516.53107 -516.53107 0.16392476 -0.13200286 -0.40930033 1.0330775 -516.53107 0 518400 -516.53107 -516.53107 0.028549545 0.040094446 0.010732459 0.03482173 -516.53107 0 518500 -516.53107 -516.53107 -0.0010259736 -0.0040782164 0.0020702674 -0.0010699719 -516.53107 0 518592 -516.53107 -516.53107 -9.8984505e-05 -0.00013176447 8.758668e-06 -0.00017394772 -516.53107 0 Loop time of 0.556807 on 1 procs for 496 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 = -516.530899027 -516.531068675 -516.531068675 Force two-norm initial, final = 0.354416 1.83406e-07 Force max component initial, final = 0.275571 1.38301e-07 Final line search alpha, max atom move = 1 1.38301e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40651 | 0.40651 | 0.40651 | 0.0 | 73.01 Neigh | 0.010774 | 0.010774 | 0.010774 | 0.0 | 1.93 Comm | 0.034785 | 0.034785 | 0.034785 | 0.0 | 6.25 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.09 Other | | 0.1042 | | | 18.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518592 -516.51546 -516.51546 75.210238 413.24105 207.19457 -394.8049 -516.51546 0 518600 -516.51589 -516.51589 -40.294598 -33.458574 -23.56253 -63.86269 -516.51589 0 518700 -516.5161 -516.5161 -1.590043 5.6142092 -3.7661055 -6.6182326 -516.5161 0 518800 -516.51611 -516.51611 -0.178992 -0.93985393 -0.55553987 0.95841779 -516.51611 0 518900 -516.51611 -516.51611 -0.060832418 -0.013665676 -0.21077132 0.041939736 -516.51611 0 519000 -516.51611 -516.51611 -0.045474877 -0.047408625 -0.033180749 -0.055835258 -516.51611 0 519100 -516.51611 -516.51611 0.00013054964 0.00017040098 0.00011063281 0.00011061513 -516.51611 0 519200 -516.51611 -516.51611 4.5941348e-07 -9.2785168e-08 8.0420763e-07 6.6681799e-07 -516.51611 0 519300 -516.51611 -516.51611 -3.2167726e-08 -4.7816763e-08 -6.1582638e-08 1.2896222e-08 -516.51611 0 519400 -516.51611 -516.51611 8.2685309e-09 9.6493026e-09 4.4196102e-09 1.073668e-08 -516.51611 0 519410 -516.51611 -516.51611 -6.1519292e-09 1.2094247e-08 -5.683836e-09 -2.4866199e-08 -516.51611 0 Loop time of 0.921268 on 1 procs for 818 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 = -516.515461251 -516.516105887 -516.516105887 Force two-norm initial, final = 0.494006 2.30773e-11 Force max component initial, final = 0.328523 1.97714e-11 Final line search alpha, max atom move = 1 1.97714e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75078 | 0.75078 | 0.75078 | 0.0 | 81.49 Neigh | 0.043657 | 0.043657 | 0.043657 | 0.0 | 4.74 Comm | 0.017272 | 0.017272 | 0.017272 | 0.0 | 1.87 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.09 Other | | 0.1086 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 519410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519410 -516.51349 -516.51349 60.16585 524.8777 233.52754 -577.90769 -516.51349 0 519500 -516.51496 -516.51496 -6.0956614 0.65613924 -6.8565331 -12.08659 -516.51496 0 519600 -516.51498 -516.51498 0.60618165 -0.73185237 1.2770477 1.2733496 -516.51498 0 519700 -516.51498 -516.51498 -0.019653254 0.48676917 -2.289464 1.7437351 -516.51498 0 519800 -516.51498 -516.51498 0.0018528646 0.029688625 0.0063028602 -0.030432891 -516.51498 0 519900 -516.51498 -516.51498 0.0003520814 0.00025855861 0.0017408784 -0.00094319284 -516.51498 0 520000 -516.51498 -516.51498 8.2890789e-05 0.00015555675 -0.00016387463 0.00025699025 -516.51498 0 520022 -516.51498 -516.51498 -4.3796202e-05 -3.8893415e-05 -5.6792127e-05 -3.5703062e-05 -516.51498 0 Loop time of 0.759099 on 1 procs for 612 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 = -516.513492935 -516.514980281 -516.514980281 Force two-norm initial, final = 0.664556 6.17087e-08 Force max component initial, final = 0.459419 4.51419e-08 Final line search alpha, max atom move = 1 4.51419e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58934 | 0.58934 | 0.58934 | 0.0 | 77.64 Neigh | 0.077128 | 0.077128 | 0.077128 | 0.0 | 10.16 Comm | 0.015195 | 0.015195 | 0.015195 | 0.0 | 2.00 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.08 Other | | 0.0767 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 520022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520022 -516.53112 -516.53112 24.388831 605.06242 243.19053 -775.08645 -516.53112 0 520100 -516.53377 -516.53377 -36.357218 -26.666386 -0.81664302 -81.588626 -516.53377 0 520200 -516.53382 -516.53382 1.679049 0.30002491 2.1392715 2.5978507 -516.53382 0 520300 -516.53382 -516.53382 4.1508723 1.9561615 3.7845365 6.7119189 -516.53382 0 520400 -516.53382 -516.53382 -0.00011635934 0.00018613339 -0.00010889376 -0.00042631763 -516.53382 0 520423 -516.53382 -516.53382 3.4846431e-05 0.00055013942 -0.00051110154 6.550142e-05 -516.53382 0 Loop time of 0.46443 on 1 procs for 401 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 = -516.531120851 -516.533816556 -516.533816556 Force two-norm initial, final = 0.829206 8.61145e-07 Force max component initial, final = 0.616115 4.37168e-07 Final line search alpha, max atom move = 1 4.37168e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36012 | 0.36012 | 0.36012 | 0.0 | 77.54 Neigh | 0.014135 | 0.014135 | 0.014135 | 0.0 | 3.04 Comm | 0.021646 | 0.021646 | 0.021646 | 0.0 | 4.66 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.08 Other | | 0.06806 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 520423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520423 -516.56712 -516.56712 117.68096 800.72927 252.88072 -700.56709 -516.56712 0 520500 -516.56926 -516.56926 -2.2370044 5.2821673 -18.158207 6.1650259 -516.56926 0 520600 -516.5693 -516.5693 -1.4827712 -4.594313 -4.7455077 4.8915069 -516.5693 0 520700 -516.5693 -516.5693 0.65271016 0.28645972 1.6609936 0.010677158 -516.5693 0 520800 -516.5693 -516.5693 -0.014725345 -0.078314626 -0.16560817 0.19974676 -516.5693 0 520900 -516.5693 -516.5693 0.061447492 0.28160635 -0.17553604 0.07827216 -516.5693 0 521000 -516.5693 -516.5693 0.013361006 0.24112122 -0.097602387 -0.10343581 -516.5693 0 521100 -516.5693 -516.5693 0.015559549 -0.024696431 0.00019539163 0.071179686 -516.5693 0 521200 -516.5693 -516.5693 0.042655774 0.019036924 0.08654292 0.022387479 -516.5693 0 521281 -516.5693 -516.5693 -0.016296107 -0.074260659 0.017563407 0.0078089302 -516.5693 0 Loop time of 0.962975 on 1 procs for 858 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 = -516.567118289 -516.569302769 -516.569302769 Force two-norm initial, final = 0.887795 6.54609e-05 Force max component initial, final = 0.636407 5.90025e-05 Final line search alpha, max atom move = 1 5.90025e-05 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79967 | 0.79967 | 0.79967 | 0.0 | 83.04 Neigh | 0.021249 | 0.021249 | 0.021249 | 0.0 | 2.21 Comm | 0.041933 | 0.041933 | 0.041933 | 0.0 | 4.35 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.08 Other | | 0.0992 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 521281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521281 -516.60845 -516.60845 226.68258 1055.2915 232.99544 -608.23922 -516.60845 0 521300 -516.60992 -516.60992 -110.41163 -11.360419 -169.43602 -150.43846 -516.60992 0 521400 -516.61019 -516.61019 -7.0556493 -33.91814 -1.8414976 14.59269 -516.61019 0 521500 -516.6102 -516.6102 -0.69205121 -2.8900674 0.011910186 0.80200357 -516.6102 0 521600 -516.6102 -516.6102 -0.18181702 0.39750361 -0.62792006 -0.31503462 -516.6102 0 521700 -516.6102 -516.6102 -0.00013143861 -0.093063463 0.017483556 0.075185591 -516.6102 0 521751 -516.6102 -516.6102 -0.00094141985 -0.0011152592 -0.00073042763 -0.00097857276 -516.6102 0 Loop time of 0.488512 on 1 procs for 470 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.608452817 -516.610204406 -516.610204406 Force two-norm initial, final = 0.998237 1.69486e-06 Force max component initial, final = 0.838684 8.86044e-07 Final line search alpha, max atom move = 1 8.86044e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38586 | 0.38586 | 0.38586 | 0.0 | 78.99 Neigh | 0.027524 | 0.027524 | 0.027524 | 0.0 | 5.63 Comm | 0.0098171 | 0.0098171 | 0.0098171 | 0.0 | 2.01 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.09 Other | | 0.0648 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 521751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521751 -516.65021 -516.65021 105.81093 804.0794 192.78446 -679.43107 -516.65021 0 521800 -516.65225 -516.65225 -21.998044 -65.488484 29.532424 -30.038071 -516.65225 0 521900 -516.65238 -516.65238 -10.923698 1.6174209 -15.197275 -19.19124 -516.65238 0 522000 -516.65238 -516.65238 -0.57335909 -0.99243257 -1.7303295 1.0026848 -516.65238 0 522100 -516.65238 -516.65238 1.276705 2.6047618 1.3692568 -0.14390371 -516.65238 0 522200 -516.65238 -516.65238 -0.012811561 -0.01650193 -0.01406489 -0.0078678627 -516.65238 0 522300 -516.65238 -516.65238 -0.00040211742 -0.00029807911 -0.0017343379 0.00082606478 -516.65238 0 522400 -516.65238 -516.65238 -4.7216328e-06 2.1394338e-05 -2.9895104e-05 -5.6641323e-06 -516.65238 0 522500 -516.65238 -516.65238 4.8909646e-07 4.5423104e-07 4.6476048e-07 5.4829787e-07 -516.65238 0 522575 -516.65238 -516.65238 2.6759134e-08 1.184288e-08 4.9767151e-08 1.8667371e-08 -516.65238 0 Loop time of 0.972176 on 1 procs for 824 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 = -516.650212968 -516.652380378 -516.652380378 Force two-norm initial, final = 0.868765 4.85063e-11 Force max component initial, final = 0.639054 3.95506e-11 Final line search alpha, max atom move = 1 3.95506e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77603 | 0.77603 | 0.77603 | 0.0 | 79.82 Neigh | 0.062783 | 0.062783 | 0.062783 | 0.0 | 6.46 Comm | 0.019199 | 0.019199 | 0.019199 | 0.0 | 1.97 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.09 Other | | 0.1132 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522575 -516.69506 -516.69506 -92.798982 434.5098 89.321997 -802.22875 -516.69506 0 522600 -516.69764 -516.69764 18.935252 29.248053 5.5820114 21.975693 -516.69764 0 522700 -516.69807 -516.69807 7.5031073 3.8204819 -0.27456099 18.963401 -516.69807 0 522800 -516.69809 -516.69809 0.15998419 0.082153816 1.4090806 -1.0112818 -516.69809 0 522900 -516.69809 -516.69809 0.31197071 -0.16367097 0.53016183 0.56942126 -516.69809 0 523000 -516.69809 -516.69809 0.50339775 0.33307064 0.73579554 0.44132708 -516.69809 0 523100 -516.69809 -516.69809 0.00013390337 0.0027187812 -0.00014306008 -0.002174011 -516.69809 0 523200 -516.69809 -516.69809 -8.4849714e-07 2.1716373e-05 -7.3224329e-06 -1.6939431e-05 -516.69809 0 523300 -516.69809 -516.69809 4.0904616e-08 -1.2942655e-07 3.8728887e-08 2.1341151e-07 -516.69809 0 523400 -516.69809 -516.69809 1.044512e-08 1.4753436e-08 5.1782144e-09 1.1403708e-08 -516.69809 0 523426 -516.69809 -516.69809 3.607391e-09 4.8013573e-09 6.3429718e-10 5.3865185e-09 -516.69809 0 Loop time of 0.910472 on 1 procs for 851 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 = -516.695063107 -516.69808619 -516.69808619 Force two-norm initial, final = 0.757847 7.87602e-12 Force max component initial, final = 0.637545 4.2815e-12 Final line search alpha, max atom move = 1 4.2815e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73063 | 0.73063 | 0.73063 | 0.0 | 80.25 Neigh | 0.06056 | 0.06056 | 0.06056 | 0.0 | 6.65 Comm | 0.033496 | 0.033496 | 0.033496 | 0.0 | 3.68 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.09 Other | | 0.0848 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 523426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523426 -516.74362 -516.74362 -389.48111 -141.16719 -21.755263 -1005.5209 -516.74362 0 523500 -516.7482 -516.7482 -11.441158 -21.480825 -12.666304 -0.17634599 -516.7482 0 523600 -516.74831 -516.74831 -4.8566667 -2.2391731 -4.6527936 -7.6780333 -516.74831 0 523700 -516.74832 -516.74832 -0.94621873 -0.86066591 -0.16340746 -1.8145828 -516.74832 0 523800 -516.74832 -516.74832 0.88203789 0.1239677 1.2850779 1.2370681 -516.74832 0 523900 -516.74832 -516.74832 -0.47026603 -0.19866814 -0.52127372 -0.69085623 -516.74832 0 524000 -516.74832 -516.74832 -0.053561741 0.26269055 -0.056483237 -0.36689254 -516.74832 0 524100 -516.74832 -516.74832 -0.038410394 -0.16167206 0.052693984 -0.0062531037 -516.74832 0 524200 -516.74832 -516.74832 0.0060579012 0.010217505 0.0086107321 -0.00065453381 -516.74832 0 524300 -516.74832 -516.74832 0.059725683 0.08484992 0.03493092 0.059396207 -516.74832 0 524400 -516.74832 -516.74832 0.0026076994 0.0090730423 -0.0061310432 0.0048810993 -516.74832 0 524416 -516.74832 -516.74832 0.0024463674 0.0069480037 -0.0041446749 0.0045357733 -516.74832 0 Loop time of 0.750572 on 1 procs for 990 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.743621318 -516.748316452 -516.748316452 Force two-norm initial, final = 0.848096 7.52489e-06 Force max component initial, final = 0.798945 5.51846e-06 Final line search alpha, max atom move = 1 5.51846e-06 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58689 | 0.58689 | 0.58689 | 0.0 | 78.19 Neigh | 0.057007 | 0.057007 | 0.057007 | 0.0 | 7.60 Comm | 0.045266 | 0.045266 | 0.045266 | 0.0 | 6.03 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.11 Other | | 0.06042 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 524416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524416 -516.79648 -516.79648 -663.85687 -693.59325 -113.35993 -1184.6174 -516.79648 0 524500 -516.80265 -516.80265 -10.323342 -15.470949 -6.0514589 -9.447617 -516.80265 0 524600 -516.80269 -516.80269 1.1728744 4.2692616 0.46589455 -1.216533 -516.80269 0 524700 -516.80269 -516.80269 -0.22974076 0.013628322 -0.20980803 -0.49304257 -516.80269 0 524800 -516.80269 -516.80269 -0.045389316 -0.074197776 -0.034002664 -0.027967508 -516.80269 0 524900 -516.80269 -516.80269 3.3390812e-05 2.4099499e-05 6.0902673e-05 1.5170264e-05 -516.80269 0 525000 -516.80269 -516.80269 -7.6653846e-08 -9.123301e-08 -1.7056154e-07 3.1833016e-08 -516.80269 0 525096 -516.80269 -516.80269 3.1106914e-09 4.0129211e-08 -9.5871989e-09 -2.1209937e-08 -516.80269 0 Loop time of 0.426131 on 1 procs for 680 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 = -516.796478545 -516.802693843 -516.802693843 Force two-norm initial, final = 1.13572 3.8576e-11 Force max component initial, final = 0.940875 3.18607e-11 Final line search alpha, max atom move = 1 3.18607e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33068 | 0.33068 | 0.33068 | 0.0 | 77.60 Neigh | 0.036388 | 0.036388 | 0.036388 | 0.0 | 8.54 Comm | 0.014573 | 0.014573 | 0.014573 | 0.0 | 3.42 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.14 Other | | 0.04378 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 525096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525096 -516.84951 -516.84951 -535.2179 -656.7721 -27.744219 -921.13738 -516.84951 0 525100 -516.85047 -516.85047 -760.31203 -106.34348 -433.96031 -1740.6323 -516.85047 0 525200 -516.85272 -516.85272 42.504693 109.41137 -10.680943 28.783652 -516.85272 0 525300 -516.85272 -516.85272 -1.6290366 -2.4066543 -1.7410633 -0.73939217 -516.85272 0 525400 -516.85272 -516.85272 0.068925075 -0.16586491 0.0058448736 0.36679526 -516.85272 0 525500 -516.85272 -516.85272 0.0012403776 0.00068548965 0.00070682904 0.0023288142 -516.85272 0 525567 -516.85272 -516.85272 1.3979179e-07 -4.9493291e-06 -6.1945284e-06 1.1563233e-05 -516.85272 0 Loop time of 0.297364 on 1 procs for 471 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 = -516.849514855 -516.852721005 -516.852721005 Force two-norm initial, final = 0.927707 2.66544e-08 Force max component initial, final = 0.731208 9.17798e-09 Final line search alpha, max atom move = 1 9.17798e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23713 | 0.23713 | 0.23713 | 0.0 | 79.75 Neigh | 0.01516 | 0.01516 | 0.01516 | 0.0 | 5.10 Comm | 0.010422 | 0.010422 | 0.010422 | 0.0 | 3.50 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.15 Other | | 0.03413 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525567 -516.88249 -516.88249 -292.45973 -498.36129 149.89541 -528.9133 -516.88249 0 525600 -516.88333 -516.88333 -29.602657 -23.543542 32.735013 -97.999442 -516.88333 0 525700 -516.88339 -516.88339 -3.9336089 -3.3792586 -4.1647074 -4.2568605 -516.88339 0 525800 -516.88339 -516.88339 -0.084852928 -0.17847406 0.06287682 -0.13896154 -516.88339 0 525900 -516.88339 -516.88339 -0.23098046 -0.12401927 -0.45507482 -0.1138473 -516.88339 0 526000 -516.88339 -516.88339 -0.010811526 -0.01055985 -0.047412109 0.025537382 -516.88339 0 526100 -516.88339 -516.88339 -0.025125431 -0.050887413 -0.051347889 0.026859007 -516.88339 0 526200 -516.88339 -516.88339 -0.0023477797 0.001960831 -0.0021277726 -0.0068763973 -516.88339 0 526296 -516.88339 -516.88339 9.3043854e-06 -0.00016299613 0.00014502967 4.5879618e-05 -516.88339 0 Loop time of 0.525864 on 1 procs for 729 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.882489813 -516.883394602 -516.883394602 Force two-norm initial, final = 0.601623 1.80617e-07 Force max component initial, final = 0.419697 1.29334e-07 Final line search alpha, max atom move = 1 1.29334e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.452 | 0.452 | 0.452 | 0.0 | 85.95 Neigh | 0.014666 | 0.014666 | 0.014666 | 0.0 | 2.79 Comm | 0.0143 | 0.0143 | 0.0143 | 0.0 | 2.72 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.12 Other | | 0.04412 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 526296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526296 -516.88318 -516.88318 -245.38518 -688.53972 219.73376 -267.34957 -516.88318 0 526300 -516.88327 -516.88327 64.95515 36.680517 97.155078 61.029853 -516.88327 0 526400 -516.88343 -516.88343 0.20811877 1.0191365 -0.20034765 -0.19443256 -516.88343 0 526500 -516.88343 -516.88343 -0.70998124 -0.35151486 -0.98527335 -0.79315552 -516.88343 0 526600 -516.88343 -516.88343 -0.0010376877 0.0010065634 -0.0020803908 -0.0020392356 -516.88343 0 526613 -516.88343 -516.88343 -0.0085954071 -0.028318443 0.01025883 -0.007726608 -516.88343 0 Loop time of 0.173728 on 1 procs for 317 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 = -516.883175073 -516.883429616 -516.883429616 Force two-norm initial, final = 0.613619 2.5884e-05 Force max component initial, final = 0.546259 2.24691e-05 Final line search alpha, max atom move = 1 2.24691e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14053 | 0.14053 | 0.14053 | 0.0 | 80.89 Neigh | 0.006011 | 0.006011 | 0.006011 | 0.0 | 3.46 Comm | 0.0064456 | 0.0064456 | 0.0064456 | 0.0 | 3.71 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.04 Modify | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.16 Other | | 0.0204 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 526613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526613 -516.85139 -516.85139 -170.8231 -757.80765 237.22971 8.1086359 -516.85139 0 526700 -516.85151 -516.85151 -0.24819063 0.19673303 -1.1343567 0.19305174 -516.85151 0 526800 -516.85151 -516.85151 -0.08994766 0.11243074 -0.10657891 -0.2756948 -516.85151 0 526900 -516.85151 -516.85151 -0.025325154 -0.094379344 -0.00016751364 0.018571396 -516.85151 0 527000 -516.85151 -516.85151 -0.0017396445 0.0046418662 -0.0062946133 -0.0035661863 -516.85151 0 527100 -516.85151 -516.85151 -0.00048321148 -0.00040619474 -0.00060007675 -0.00044336296 -516.85151 0 527134 -516.85151 -516.85151 -8.7277707e-05 2.5055821e-05 -0.000236039 -5.0849937e-05 -516.85151 0 Loop time of 0.510803 on 1 procs for 521 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 = -516.851392198 -516.851512916 -516.851512916 Force two-norm initial, final = 0.630268 1.98461e-07 Force max component initial, final = 0.601126 1.87188e-07 Final line search alpha, max atom move = 1 1.87188e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44888 | 0.44888 | 0.44888 | 0.0 | 87.88 Neigh | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.27 Comm | 0.0093992 | 0.0093992 | 0.0093992 | 0.0 | 1.84 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.10 Other | | 0.05058 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527134 -516.79674 -516.79674 36.480322 -509.77834 256.09649 363.12282 -516.79674 0 527200 -516.79739 -516.79739 -0.56119911 -8.6590821 4.5616534 2.4138314 -516.79739 0 527300 -516.79741 -516.79741 0.70287333 2.1008158 -2.7999038 2.8077079 -516.79741 0 527400 -516.79741 -516.79741 0.61671497 -0.66572064 0.87448452 1.641381 -516.79741 0 527500 -516.79741 -516.79741 -0.049316521 -0.055540834 -0.04753893 -0.044869798 -516.79741 0 527600 -516.79741 -516.79741 -0.001284741 -0.0020843208 -0.004477945 0.0027080427 -516.79741 0 527700 -516.79741 -516.79741 -0.0046371426 -0.0051890993 -0.0013856079 -0.0073367204 -516.79741 0 527800 -516.79741 -516.79741 -2.3432542e-05 -0.00014152034 -2.260895e-05 9.3831662e-05 -516.79741 0 527862 -516.79741 -516.79741 -7.2741691e-08 -3.7354174e-07 2.1478879e-06 -1.9925712e-06 -516.79741 0 Loop time of 0.455257 on 1 procs for 728 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.796736303 -516.797409172 -516.797409172 Force two-norm initial, final = 0.547226 9.28425e-09 Force max component initial, final = 0.404345 2.04008e-09 Final line search alpha, max atom move = 1 2.04008e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36682 | 0.36682 | 0.36682 | 0.0 | 80.57 Neigh | 0.012716 | 0.012716 | 0.012716 | 0.0 | 2.79 Comm | 0.022098 | 0.022098 | 0.022098 | 0.0 | 4.85 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.13 Other | | 0.05292 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 527862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527862 -516.7311 -516.7311 133.92323 -405.64108 198.6134 608.79739 -516.7311 0 527900 -516.73255 -516.73255 101.34561 28.41074 145.89324 129.73284 -516.73255 0 528000 -516.7327 -516.7327 -7.9405312 -4.3806397 -4.1151646 -15.325789 -516.7327 0 528100 -516.7327 -516.7327 -0.70796389 0.24675432 -1.3508301 -1.0198159 -516.7327 0 528200 -516.7327 -516.7327 -0.082116563 -0.22618915 -0.063631244 0.04347071 -516.7327 0 528300 -516.7327 -516.7327 -0.014043691 -0.082751498 0.018252181 0.022368244 -516.7327 0 528400 -516.7327 -516.7327 -0.0081850024 -0.020339406 -0.0014379042 -0.0027776967 -516.7327 0 528491 -516.7327 -516.7327 0.0024309312 0.0042366827 0.001237633 0.0018184779 -516.7327 0 Loop time of 0.480026 on 1 procs for 629 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 = -516.731098197 -516.732702181 -516.732702181 Force two-norm initial, final = 0.623435 4.82591e-06 Force max component initial, final = 0.482919 3.36186e-06 Final line search alpha, max atom move = 1 3.36186e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33955 | 0.33955 | 0.33955 | 0.0 | 70.74 Neigh | 0.026401 | 0.026401 | 0.026401 | 0.0 | 5.50 Comm | 0.023826 | 0.023826 | 0.023826 | 0.0 | 4.96 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.11 Other | | 0.0896 | | | 18.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 528491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528491 -516.66603 -516.66603 228.64095 -225.9106 121.4887 790.34474 -516.66603 0 528500 -516.6679 -516.6679 -0.6428394 -8.1885623 -502.57971 508.83976 -516.6679 0 528596 -516.6688 -516.6688 -3.1493164 -3.3263858 -3.2535893 -2.867974 -516.6688 0 Loop time of 0.104735 on 1 procs for 105 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.666034775 -516.668801124 -516.668801124 Force two-norm initial, final = 0.692366 0.00613966 Force max component initial, final = 0.627034 0.00264001 Final line search alpha, max atom move = 0.000244141 6.44535e-07 Iterations, force evaluations = 105 233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068158 | 0.068158 | 0.068158 | 0.0 | 65.08 Neigh | 0.025965 | 0.025965 | 0.025965 | 0.0 | 24.79 Comm | 0.003557 | 0.003557 | 0.003557 | 0.0 | 3.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.09 Other | | 0.006944 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 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 : 528596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528596 -516.61455 -516.61455 349.01399 43.474512 35.835971 967.73149 -516.61455 0 528600 -516.61573 -516.61573 -1090.7142 -1741.8755 -1559.7979 29.530814 -516.61573 0 528700 -516.61927 -516.61927 -5.9885171 -5.4762609 -5.1942413 -7.295049 -516.61927 0 528800 -516.61936 -516.61936 -1.6056225 -3.3183755 -0.83644158 -0.66205042 -516.61936 0 528900 -516.61936 -516.61936 -0.7370248 -0.477996 -0.72354504 -1.0095334 -516.61936 0 529000 -516.61936 -516.61936 0.42190631 0.75968072 0.2470701 0.25896812 -516.61936 0 529100 -516.61936 -516.61936 -0.17857906 -0.17056036 -0.27898264 -0.086194181 -516.61936 0 529200 -516.61936 -516.61936 -0.00096134366 -0.0029920044 0.0082614689 -0.0081534955 -516.61936 0 529300 -516.61936 -516.61936 -0.00038616636 0.0034021718 -0.00035686108 -0.0042038098 -516.61936 0 529400 -516.61936 -516.61936 5.8951383e-07 -1.7803008e-08 3.2056749e-06 -1.4193304e-06 -516.61936 0 529500 -516.61936 -516.61936 -5.4346539e-08 5.1728254e-07 -7.0279729e-07 2.2475125e-08 -516.61936 0 529600 -516.61936 -516.61936 5.0598174e-09 1.2834329e-08 -2.7865383e-09 5.1316618e-09 -516.61936 0 529620 -516.61936 -516.61936 -4.5008136e-09 7.3576147e-10 -4.8710002e-09 -9.3672021e-09 -516.61936 0 Loop time of 0.66316 on 1 procs for 1024 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 = -516.614547109 -516.619360229 -516.619360229 Force two-norm initial, final = 0.811014 1.16936e-11 Force max component initial, final = 0.767976 7.4338e-12 Final line search alpha, max atom move = 1 7.4338e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52678 | 0.52678 | 0.52678 | 0.0 | 79.43 Neigh | 0.027306 | 0.027306 | 0.027306 | 0.0 | 4.12 Comm | 0.021668 | 0.021668 | 0.021668 | 0.0 | 3.27 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.03 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.13 Other | | 0.08633 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 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 : 529620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529620 -516.59241 -516.59241 473.68304 374.38663 -31.543329 1078.2058 -516.59241 0 529700 -516.59784 -516.59784 10.931746 -42.105946 34.050975 40.850208 -516.59784 0 529800 -516.59803 -516.59803 0.30502898 4.252295 -2.398792 -0.93841613 -516.59803 0 529900 -516.59803 -516.59803 1.3521612 3.8163457 -0.20138222 0.4415202 -516.59803 0 530000 -516.59803 -516.59803 -0.039617236 -0.036944297 -0.061303897 -0.020603514 -516.59803 0 530100 -516.59803 -516.59803 -0.0041025023 -0.0046101495 -0.0098709283 0.0021735709 -516.59803 0 530200 -516.59803 -516.59803 -1.2105602e-05 -1.825455e-05 -1.0480197e-05 -7.5820594e-06 -516.59803 0 530300 -516.59803 -516.59803 -4.6664637e-07 -5.2335328e-07 2.8325353e-07 -1.1598394e-06 -516.59803 0 530358 -516.59803 -516.59803 6.2393152e-09 6.1237106e-09 3.0635169e-09 9.5307181e-09 -516.59803 0 Loop time of 0.579934 on 1 procs for 738 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.592407391 -516.598029233 -516.598029233 Force two-norm initial, final = 0.949203 1.52759e-11 Force max component initial, final = 0.856021 7.56727e-12 Final line search alpha, max atom move = 1 7.56727e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48013 | 0.48013 | 0.48013 | 0.0 | 82.79 Neigh | 0.024111 | 0.024111 | 0.024111 | 0.0 | 4.16 Comm | 0.015901 | 0.015901 | 0.015901 | 0.0 | 2.74 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.11 Other | | 0.05903 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530358 -516.59555 -516.59555 371.05934 396.60592 -46.459688 763.03178 -516.59555 0 530400 -516.5979 -516.5979 3.9091482 23.888642 -68.476969 56.315772 -516.5979 0 530500 -516.59809 -516.59809 2.2097102 2.3121801 0.00036791078 4.3165827 -516.59809 0 530600 -516.5981 -516.5981 -0.6159944 -0.082556011 -0.07117673 -1.6942504 -516.5981 0 530700 -516.5981 -516.5981 -0.24726988 -0.20409795 0.10953466 -0.64724634 -516.5981 0 530800 -516.5981 -516.5981 0.20199637 0.25265781 0.1567032 0.19662809 -516.5981 0 530900 -516.5981 -516.5981 0.00014208773 -0.00037679478 0.00019878425 0.00060427373 -516.5981 0 530925 -516.5981 -516.5981 -0.00040812211 -0.00041393608 -0.00064119603 -0.00016923422 -516.5981 0 Loop time of 0.350339 on 1 procs for 567 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.595553491 -516.59809682 -516.59809682 Force two-norm initial, final = 0.711816 6.76913e-07 Force max component initial, final = 0.60611 5.09545e-07 Final line search alpha, max atom move = 1 5.09545e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2764 | 0.2764 | 0.2764 | 0.0 | 78.89 Neigh | 0.018217 | 0.018217 | 0.018217 | 0.0 | 5.20 Comm | 0.011779 | 0.011779 | 0.011779 | 0.0 | 3.36 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.14 Other | | 0.04335 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 530925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530925 -516.60253 -516.60253 270.76083 339.40694 -7.1504251 480.02598 -516.60253 0 531000 -516.60344 -516.60344 1.5695763 23.795038 -5.6478896 -13.43842 -516.60344 0 531100 -516.60348 -516.60348 0.47752648 1.4512352 -0.82383124 0.8051755 -516.60348 0 531200 -516.60348 -516.60348 0.65321389 3.0021191 0.66679348 -1.7092709 -516.60348 0 531300 -516.60348 -516.60348 0.063437425 0.023119578 0.026209974 0.14098272 -516.60348 0 531400 -516.60348 -516.60348 -0.00387106 -0.020860176 -0.015252867 0.024499864 -516.60348 0 531500 -516.60348 -516.60348 0.00011502038 0.00024285749 0.00014560065 -4.3396997e-05 -516.60348 0 531578 -516.60348 -516.60348 3.247574e-05 3.8418163e-05 2.2750224e-05 3.6258833e-05 -516.60348 0 Loop time of 0.47612 on 1 procs for 653 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 = -516.602531275 -516.603481143 -516.603481143 Force two-norm initial, final = 0.483015 4.57667e-08 Force max component initial, final = 0.381435 3.05309e-08 Final line search alpha, max atom move = 1 3.05309e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38293 | 0.38293 | 0.38293 | 0.0 | 80.43 Neigh | 0.02982 | 0.02982 | 0.02982 | 0.0 | 6.26 Comm | 0.013975 | 0.013975 | 0.013975 | 0.0 | 2.94 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.12 Other | | 0.04872 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 531578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531578 -516.60341 -516.60341 -3.3640089 -4.3325752 -0.12210199 -5.6373495 -516.60341 0 531600 -516.60341 -516.60341 0.016078485 0.065926267 0.0010218688 -0.018712681 -516.60341 0 531700 -516.60341 -516.60341 0.010535278 -0.012366555 0.011126453 0.032845937 -516.60341 0 Loop time of 0.0620968 on 1 procs for 122 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.603406291 -516.603406422 -516.603406422 Force two-norm initial, final = 0.00583052 3.33405e-05 Force max component initial, final = 0.00448047 2.61054e-05 Final line search alpha, max atom move = 1 2.61054e-05 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052582 | 0.052582 | 0.052582 | 0.0 | 84.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021889 | 0.0021889 | 0.0021889 | 0.0 | 3.53 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.17 Other | | 0.007205 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531700 -516.59709 -516.59709 -239.59901 -309.07174 28.420987 -438.14627 -516.59709 0 531800 -516.59795 -516.59795 -16.339623 -0.58402678 -31.274307 -17.160534 -516.59795 0 531900 -516.59796 -516.59796 -0.25009687 -0.99526535 0.61890361 -0.37392887 -516.59796 0 532000 -516.59796 -516.59796 -0.23883705 0.75493391 -0.62381384 -0.84763123 -516.59796 0 532100 -516.59796 -516.59796 -1.2111934 -1.3562359 -1.062124 -1.2152202 -516.59796 0 532200 -516.59796 -516.59796 5.792836e-05 0.00053182207 -0.0013211382 0.00096310123 -516.59796 0 532300 -516.59796 -516.59796 -0.0010738251 -0.00093473198 -0.00079570678 -0.0014910364 -516.59796 0 532400 -516.59796 -516.59796 1.4359451e-05 1.0174615e-05 2.4997592e-05 7.9061454e-06 -516.59796 0 532500 -516.59796 -516.59796 -7.7263025e-09 -6.464081e-10 -1.1963905e-08 -1.0568594e-08 -516.59796 0 532503 -516.59796 -516.59796 -4.206563e-09 -8.8972105e-09 -6.4615568e-09 2.7390783e-09 -516.59796 0 Loop time of 0.483055 on 1 procs for 803 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 = -516.597092962 -516.59796033 -516.59796033 Force two-norm initial, final = 0.441288 1.60086e-11 Force max component initial, final = 0.34823 7.07061e-12 Final line search alpha, max atom move = 1 7.07061e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38831 | 0.38831 | 0.38831 | 0.0 | 80.39 Neigh | 0.022633 | 0.022633 | 0.022633 | 0.0 | 4.69 Comm | 0.015376 | 0.015376 | 0.015376 | 0.0 | 3.18 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.14 Other | | 0.05595 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 532503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532503 -516.59576 -516.59576 -281.64517 -312.36838 79.883546 -612.45067 -516.59576 0 532600 -516.59769 -516.59769 -22.667751 -15.360719 -57.23588 4.5933449 -516.59769 0 532700 -516.59771 -516.59771 0.94861726 2.2680403 2.0932296 -1.5154181 -516.59771 0 532800 -516.59771 -516.59771 0.9493247 2.7866906 0.56804035 -0.50675685 -516.59771 0 532900 -516.59771 -516.59771 0.0083544849 -0.14151722 -0.051636961 0.21821763 -516.59771 0 533000 -516.59771 -516.59771 0.0021906457 0.014356743 -0.00028413562 -0.0075006707 -516.59771 0 533100 -516.59771 -516.59771 3.9824358e-05 -6.5999312e-05 5.7528633e-05 0.00012794375 -516.59771 0 533200 -516.59771 -516.59771 -2.973802e-08 -4.3947049e-07 -4.047404e-07 7.5499683e-07 -516.59771 0 533283 -516.59771 -516.59771 4.5529317e-09 9.4683387e-09 9.288362e-10 3.2616202e-09 -516.59771 0 Loop time of 0.497144 on 1 procs for 780 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.595761249 -516.597706567 -516.597706567 Force two-norm initial, final = 0.574163 1.9062e-11 Force max component initial, final = 0.486662 7.52247e-12 Final line search alpha, max atom move = 1 7.52247e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40671 | 0.40671 | 0.40671 | 0.0 | 81.81 Neigh | 0.024996 | 0.024996 | 0.024996 | 0.0 | 5.03 Comm | 0.016623 | 0.016623 | 0.016623 | 0.0 | 3.34 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.14 Other | | 0.04802 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 533283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533283 -516.61332 -516.61332 -378.92874 -312.43636 50.943715 -875.29359 -516.61332 0 533300 -516.6169 -516.6169 -0.027482988 -87.467602 64.566072 22.819081 -516.6169 0 533400 -516.61747 -516.61747 -8.9573322 -4.1150061 -12.933127 -9.8238634 -516.61747 0 533500 -516.61749 -516.61749 2.344815 -5.072607 4.9233291 7.183723 -516.61749 0 533600 -516.61749 -516.61749 0.38591028 0.33709884 0.50868708 0.31194492 -516.61749 0 533700 -516.61749 -516.61749 0.0063782684 -0.077134756 0.0078980049 0.088371557 -516.61749 0 533800 -516.61749 -516.61749 9.375243e-05 8.4402477e-05 0.00015828622 3.8568595e-05 -516.61749 0 533900 -516.61749 -516.61749 7.3124424e-08 3.8654924e-06 -1.5242304e-06 -2.1218888e-06 -516.61749 0 534000 -516.61749 -516.61749 7.0074454e-09 5.1653346e-09 4.3167578e-09 1.1540244e-08 -516.61749 0 534025 -516.61749 -516.61749 -7.5418193e-09 3.7260864e-08 -2.9052345e-08 -3.0833977e-08 -516.61749 0 Loop time of 0.669484 on 1 procs for 742 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.613322836 -516.617487561 -516.617487561 Force two-norm initial, final = 0.777439 4.61692e-11 Force max component initial, final = 0.695313 2.95916e-11 Final line search alpha, max atom move = 1 2.95916e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53598 | 0.53598 | 0.53598 | 0.0 | 80.06 Neigh | 0.03609 | 0.03609 | 0.03609 | 0.0 | 5.39 Comm | 0.016384 | 0.016384 | 0.016384 | 0.0 | 2.45 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.11 Other | | 0.08018 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 534025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534025 -516.65932 -516.65932 -361.50973 -139.90003 -32.539048 -912.09012 -516.65932 0 534100 -516.66328 -516.66328 -31.244621 -8.3918928 -62.720314 -22.621656 -516.66328 0 534200 -516.66334 -516.66334 3.1506296 3.5541597 2.5704722 3.3272569 -516.66334 0 534300 -516.66334 -516.66334 0.47124509 4.834957 -2.6293316 -0.79189014 -516.66334 0 534400 -516.66334 -516.66334 0.33095176 0.046416224 0.54576206 0.40067699 -516.66334 0 534500 -516.66334 -516.66334 -0.01079403 -0.032569842 -0.062415323 0.062603075 -516.66334 0 534600 -516.66334 -516.66334 -0.000330822 -0.0013149812 0.00066098439 -0.00033846922 -516.66334 0 534700 -516.66334 -516.66334 -1.2468379e-05 -7.6233933e-06 -2.0402888e-05 -9.3788562e-06 -516.66334 0 534800 -516.66334 -516.66334 -6.5851962e-08 -8.1893466e-08 -6.6756285e-08 -4.8906136e-08 -516.66334 0 534843 -516.66334 -516.66334 5.1710425e-09 4.0108745e-09 4.2819515e-09 7.2203014e-09 -516.66334 0 Loop time of 0.796788 on 1 procs for 818 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.659316346 -516.663342824 -516.663342824 Force two-norm initial, final = 0.777002 8.17982e-12 Force max component initial, final = 0.724239 5.73296e-12 Final line search alpha, max atom move = 1 5.73296e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63445 | 0.63445 | 0.63445 | 0.0 | 79.63 Neigh | 0.038907 | 0.038907 | 0.038907 | 0.0 | 4.88 Comm | 0.032027 | 0.032027 | 0.032027 | 0.0 | 4.02 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.11 Other | | 0.09038 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 534843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534843 -516.72057 -516.72057 -239.36203 148.87868 -111.62924 -755.33554 -516.72057 0 534900 -516.72308 -516.72308 4.4074127 11.039963 7.1704618 -4.9881866 -516.72308 0 535000 -516.72315 -516.72315 0.41690523 -1.2038617 1.9900405 0.46453693 -516.72315 0 535100 -516.72315 -516.72315 -0.210334 0.1128559 -1.8928743 1.1490164 -516.72315 0 535200 -516.72315 -516.72315 -0.30302537 -0.47050528 -0.12535232 -0.31321851 -516.72315 0 535300 -516.72315 -516.72315 -0.00032232271 -0.0033288757 0.0022236556 0.00013825194 -516.72315 0 535400 -516.72315 -516.72315 6.6152653e-06 1.6922623e-05 1.9975695e-05 -1.7052523e-05 -516.72315 0 535500 -516.72315 -516.72315 -5.8113095e-07 -6.5962099e-07 -5.2098651e-07 -5.6278533e-07 -516.72315 0 535600 -516.72315 -516.72315 -7.5904779e-09 -9.1976014e-09 -1.5562964e-08 1.9891319e-09 -516.72315 0 535622 -516.72315 -516.72315 -1.4818065e-08 -2.4799793e-08 -1.3661403e-08 -5.9929978e-09 -516.72315 0 Loop time of 0.474309 on 1 procs for 779 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.720574478 -516.723148128 -516.723148128 Force two-norm initial, final = 0.65257 3.04719e-11 Force max component initial, final = 0.599556 1.96789e-11 Final line search alpha, max atom move = 1 1.96789e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36971 | 0.36971 | 0.36971 | 0.0 | 77.95 Neigh | 0.025654 | 0.025654 | 0.025654 | 0.0 | 5.41 Comm | 0.019288 | 0.019288 | 0.019288 | 0.0 | 4.07 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.17 Other | | 0.05871 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 535622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535622 -516.78275 -516.78275 -143.55216 344.64276 -186.81621 -588.48302 -516.78275 0 535700 -516.78426 -516.78426 -0.026491597 -19.481543 21.889289 -2.4872211 -516.78426 0 535800 -516.78427 -516.78427 -1.3205916 -2.0079123 -0.74165516 -1.2122073 -516.78427 0 535900 -516.78427 -516.78427 0.09646049 0.064561407 0.015030216 0.20978985 -516.78427 0 535943 -516.78427 -516.78427 -0.041054926 -0.0068364709 -0.022947097 -0.093381212 -516.78427 0 Loop time of 0.262848 on 1 procs for 321 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.782752505 -516.784271486 -516.784271486 Force two-norm initial, final = 0.584345 8.24167e-05 Force max component initial, final = 0.467002 7.4109e-05 Final line search alpha, max atom move = 1 7.4109e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20208 | 0.20208 | 0.20208 | 0.0 | 76.88 Neigh | 0.017169 | 0.017169 | 0.017169 | 0.0 | 6.53 Comm | 0.0087786 | 0.0087786 | 0.0087786 | 0.0 | 3.34 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.13 Other | | 0.03441 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9467 ave 9467 max 9467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9467 Ave neighs/atom = 81.6121 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 : 535943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535943 -516.83511 -516.83511 -65.238669 458.26126 -253.43786 -400.53941 -516.83511 0 536000 -516.83581 -516.83581 -4.0630612 0.99574376 -5.7067029 -7.4782245 -516.83581 0 536100 -516.83583 -516.83583 -0.2109097 -0.42110889 -0.18722971 -0.024390508 -516.83583 0 536200 -516.83583 -516.83583 -0.022343917 -0.04933197 -0.016301526 -0.0013982561 -516.83583 0 536300 -516.83583 -516.83583 -0.00016126401 -0.0017339275 -0.0024766322 0.0037267677 -516.83583 0 536400 -516.83583 -516.83583 -2.170423e-06 5.0057594e-05 -5.8873227e-05 2.3043639e-06 -516.83583 0 536500 -516.83583 -516.83583 -4.884586e-08 -6.5420376e-08 -3.0120215e-08 -5.099699e-08 -516.83583 0 536580 -516.83583 -516.83583 1.5819136e-09 1.1155677e-08 -2.6872954e-09 -3.7226404e-09 -516.83583 0 Loop time of 0.736893 on 1 procs for 637 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 = -516.835108502 -516.835834401 -516.835834401 Force two-norm initial, final = 0.534646 1.85095e-11 Force max component initial, final = 0.363606 8.84878e-12 Final line search alpha, max atom move = 1 8.84878e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53962 | 0.53962 | 0.53962 | 0.0 | 73.23 Neigh | 0.040468 | 0.040468 | 0.040468 | 0.0 | 5.49 Comm | 0.052243 | 0.052243 | 0.052243 | 0.0 | 7.09 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.09 Other | | 0.1038 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 536580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536580 -516.86683 -516.86683 127.59859 717.76002 -245.62968 -89.334561 -516.86683 0 536600 -516.86696 -516.86696 19.385031 3.244568 22.65539 32.255134 -516.86696 0 536700 -516.86696 -516.86696 -0.58895438 -0.68584462 -0.063991745 -1.0170268 -516.86696 0 536800 -516.86696 -516.86696 -0.01199846 -0.022789598 0.02134002 -0.034545804 -516.86696 0 536900 -516.86696 -516.86696 -0.0054389411 -0.0078102817 -0.00080558373 -0.007700958 -516.86696 0 537000 -516.86696 -516.86696 -0.0018211629 -0.001650881 -0.0016554658 -0.0021571419 -516.86696 0 537098 -516.86696 -516.86696 -3.4267326e-06 -2.8253552e-06 -2.7388727e-06 -4.7159697e-06 -516.86696 0 Loop time of 0.480021 on 1 procs for 518 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 = -516.866826879 -516.866963269 -516.866963269 Force two-norm initial, final = 0.60658 4.95828e-09 Force max component initial, final = 0.569457 3.74201e-09 Final line search alpha, max atom move = 1 3.74201e-09 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42771 | 0.42771 | 0.42771 | 0.0 | 89.10 Neigh | 0.002286 | 0.002286 | 0.002286 | 0.0 | 0.48 Comm | 0.0087228 | 0.0087228 | 0.0087228 | 0.0 | 1.82 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.08 Other | | 0.04082 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 537098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537098 -516.86745 -516.86745 209.54823 679.22321 -226.11305 175.53453 -516.86745 0 537100 -516.86754 -516.86754 -34.654499 -35.7157 -37.292854 -30.954942 -516.86754 0 537200 -516.86765 -516.86765 0.23963752 4.1216702 -2.0085537 -1.394204 -516.86765 0 537300 -516.86765 -516.86765 -0.43674129 -0.19910891 -0.40936651 -0.70174844 -516.86765 0 537400 -516.86765 -516.86765 0.07915507 0.17459763 0.032436875 0.030430701 -516.86765 0 537500 -516.86765 -516.86765 0.0018009237 -0.0036778031 0.0066884407 0.0023921337 -516.86765 0 537600 -516.86765 -516.86765 -9.5097122e-07 3.1514472e-07 -2.1776946e-06 -9.9036382e-07 -516.86765 0 537638 -516.86765 -516.86765 -7.7038699e-07 6.5338665e-07 -7.9080481e-07 -2.1737428e-06 -516.86765 0 Loop time of 0.547202 on 1 procs for 540 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 = -516.867447206 -516.867645798 -516.867645798 Force two-norm initial, final = 0.586698 2.27894e-09 Force max component initial, final = 0.538913 1.72487e-09 Final line search alpha, max atom move = 1 1.72487e-09 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46669 | 0.46669 | 0.46669 | 0.0 | 85.29 Neigh | 0.022671 | 0.022671 | 0.022671 | 0.0 | 4.14 Comm | 0.010091 | 0.010091 | 0.010091 | 0.0 | 1.84 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.08 Other | | 0.0472 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 537638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537638 -516.83837 -516.83837 259.65264 495.94785 -151.28072 434.29079 -516.83837 0 537700 -516.83914 -516.83914 33.528396 77.615742 17.6434 5.3260466 -516.83914 0 537800 -516.83918 -516.83918 4.0604961 2.25077 2.9607318 6.9699865 -516.83918 0 537900 -516.83918 -516.83918 0.74803271 -0.54804262 1.1239333 1.6682074 -516.83918 0 538000 -516.83918 -516.83918 0.24769582 0.1023219 -0.32160803 0.9623736 -516.83918 0 538100 -516.83918 -516.83918 -0.017427042 -0.036178344 0.01249706 -0.028599842 -516.83918 0 538196 -516.83918 -516.83918 -0.0001073971 -0.00045753231 9.2485205e-05 4.2855807e-05 -516.83918 0 Loop time of 0.420632 on 1 procs for 558 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.838367465 -516.839178574 -516.839178574 Force two-norm initial, final = 0.549618 4.02732e-07 Force max component initial, final = 0.393547 3.63071e-07 Final line search alpha, max atom move = 1 3.63071e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31253 | 0.31253 | 0.31253 | 0.0 | 74.30 Neigh | 0.033282 | 0.033282 | 0.033282 | 0.0 | 7.91 Comm | 0.012237 | 0.012237 | 0.012237 | 0.0 | 2.91 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.12 Other | | 0.06199 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 538196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538196 -516.79025 -516.79025 501.52669 647.45014 30.145028 826.98489 -516.79025 0 538200 -516.79094 -516.79094 -596.66898 -871.04128 -1282.5631 363.59746 -516.79094 0 538300 -516.79321 -516.79321 -14.584745 -13.964488 -28.512382 -1.2773645 -516.79321 0 538400 -516.79322 -516.79322 -0.61492492 1.1731644 -2.054122 -0.96381717 -516.79322 0 538500 -516.79322 -516.79322 -0.041406945 -0.033148108 -0.063685714 -0.027387014 -516.79322 0 538552 -516.79322 -516.79322 -0.0026609986 0.011156487 0.031287185 -0.050426667 -516.79322 0 Loop time of 0.251861 on 1 procs for 356 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.790245361 -516.793215453 -516.793215453 Force two-norm initial, final = 0.864112 5.78125e-05 Force max component initial, final = 0.656357 4.00276e-05 Final line search alpha, max atom move = 1 4.00276e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18436 | 0.18436 | 0.18436 | 0.0 | 73.20 Neigh | 0.026606 | 0.026606 | 0.026606 | 0.0 | 10.56 Comm | 0.0086403 | 0.0086403 | 0.0086403 | 0.0 | 3.43 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.13 Other | | 0.03186 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 538552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538552 -516.73809 -516.73809 638.14254 665.81342 134.25577 1114.3584 -516.73809 0 538600 -516.74327 -516.74327 127.49585 47.74244 100.88768 233.85744 -516.74327 0 538700 -516.74356 -516.74356 -2.5187067 0.57426261 -0.73734394 -7.3930388 -516.74356 0 538800 -516.74357 -516.74357 -0.85684211 -0.36201712 -1.2210539 -0.98745528 -516.74357 0 538900 -516.74357 -516.74357 0.11498909 0.12725638 0.12733127 0.090379623 -516.74357 0 538962 -516.74357 -516.74357 -0.068849397 -0.077446277 -0.20836212 0.079260204 -516.74357 0 Loop time of 0.319497 on 1 procs for 410 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.738093226 -516.743569716 -516.743569716 Force two-norm initial, final = 1.08086 0.000193509 Force max component initial, final = 0.884773 0.000165521 Final line search alpha, max atom move = 1 0.000165521 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22377 | 0.22377 | 0.22377 | 0.0 | 70.04 Neigh | 0.037038 | 0.037038 | 0.037038 | 0.0 | 11.59 Comm | 0.015185 | 0.015185 | 0.015185 | 0.0 | 4.75 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.12 Other | | 0.04306 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 538962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538962 -516.69212 -516.69212 359.08894 104.17201 47.500497 925.59431 -516.69212 0 539000 -516.69578 -516.69578 -169.08438 -313.56553 -167.77663 -25.910976 -516.69578 0 539100 -516.69598 -516.69598 8.7672442 -20.214543 15.823699 30.692576 -516.69598 0 539200 -516.69598 -516.69598 -0.40780092 2.3453618 -2.13489 -1.4338745 -516.69598 0 539300 -516.69598 -516.69598 -0.33286582 1.5345891 -2.3195888 -0.21359773 -516.69598 0 539400 -516.69598 -516.69598 -0.075903043 -0.020038941 -0.15099819 -0.056671996 -516.69598 0 539500 -516.69598 -516.69598 -0.00048306084 0.00031178405 -0.0016992141 -6.1752431e-05 -516.69598 0 539600 -516.69598 -516.69598 -0.00049136283 -0.00092633951 -5.2779574e-05 -0.0004949694 -516.69598 0 539700 -516.69598 -516.69598 -8.3886665e-07 -9.3743018e-08 -1.4080514e-06 -1.0148056e-06 -516.69598 0 539779 -516.69598 -516.69598 2.0346599e-08 2.8667457e-08 3.083113e-09 2.9289227e-08 -516.69598 0 Loop time of 0.571315 on 1 procs for 817 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.692121696 -516.695984246 -516.695984246 Force two-norm initial, final = 0.787046 3.5078e-11 Force max component initial, final = 0.735263 2.32667e-11 Final line search alpha, max atom move = 1 2.32667e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44061 | 0.44061 | 0.44061 | 0.0 | 77.12 Neigh | 0.030713 | 0.030713 | 0.030713 | 0.0 | 5.38 Comm | 0.018859 | 0.018859 | 0.018859 | 0.0 | 3.30 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.14 Other | | 0.08015 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 539779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539779 -516.64865 -516.64865 77.888471 -453.34836 -68.88431 755.89808 -516.64865 0 539800 -516.65092 -516.65092 -43.184112 -84.204989 -27.15358 -18.193768 -516.65092 0 539900 -516.65127 -516.65127 2.7610422 6.9614852 2.4905726 -1.1689311 -516.65127 0 540000 -516.65128 -516.65128 -0.99269556 -0.92302003 1.7577508 -3.8128175 -516.65128 0 540100 -516.65128 -516.65128 -0.19647136 -1.0786295 1.1195262 -0.63031076 -516.65128 0 540200 -516.65128 -516.65128 0.0037399856 0.024967173 0.024527361 -0.038274577 -516.65128 0 540264 -516.65128 -516.65128 0.0012743397 0.0012538861 0.001507278 0.0010618549 -516.65128 0 Loop time of 0.349488 on 1 procs for 485 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.648647935 -516.651276129 -516.651276129 Force two-norm initial, final = 0.734818 1.77487e-06 Force max component initial, final = 0.600651 1.19788e-06 Final line search alpha, max atom move = 1 1.19788e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28433 | 0.28433 | 0.28433 | 0.0 | 81.36 Neigh | 0.020756 | 0.020756 | 0.020756 | 0.0 | 5.94 Comm | 0.011487 | 0.011487 | 0.011487 | 0.0 | 3.29 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.14 Other | | 0.03235 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540264 -516.60723 -516.60723 -107.59668 -803.08375 -188.94412 669.23782 -516.60723 0 540300 -516.60918 -516.60918 11.720737 40.366001 23.091263 -28.295052 -516.60918 0 540400 -516.60929 -516.60929 -0.86799556 -0.054570159 -0.47551444 -2.0739021 -516.60929 0 540500 -516.6093 -516.6093 -0.073438001 -0.0027856958 -0.10122146 -0.11630684 -516.6093 0 540600 -516.6093 -516.6093 0.050902586 0.15155588 -0.033185076 0.034336951 -516.6093 0 540625 -516.6093 -516.6093 -0.021937279 0.092468464 0.13508461 -0.29336492 -516.6093 0 Loop time of 0.278413 on 1 procs for 361 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.607226172 -516.609296337 -516.609296337 Force two-norm initial, final = 0.864158 0.000269361 Force max component initial, final = 0.638238 0.000233081 Final line search alpha, max atom move = 1 0.000233081 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21659 | 0.21659 | 0.21659 | 0.0 | 77.79 Neigh | 0.016858 | 0.016858 | 0.016858 | 0.0 | 6.06 Comm | 0.0089269 | 0.0089269 | 0.0089269 | 0.0 | 3.21 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.13 Other | | 0.0356 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 540625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540625 -516.56666 -516.56666 -233.29591 -1072.64 -248.69683 621.44907 -516.56666 0 540700 -516.56839 -516.56839 -5.8033362 -2.362232 -5.7455029 -9.3022736 -516.56839 0 540800 -516.56844 -516.56844 0.0070478433 -0.31149181 1.5662781 -1.2336428 -516.56844 0 540900 -516.56844 -516.56844 -0.31745385 -1.4641018 0.45693801 0.054802253 -516.56844 0 541000 -516.56844 -516.56844 -0.00022037204 0.022255467 -0.031050054 0.0081334703 -516.56844 0 541026 -516.56844 -516.56844 -0.031145484 -0.035937239 -0.031710524 -0.025788688 -516.56844 0 Loop time of 0.3097 on 1 procs for 401 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.566655712 -516.568436718 -516.568436718 Force two-norm initial, final = 1.018 4.81874e-05 Force max component initial, final = 0.852496 2.85712e-05 Final line search alpha, max atom move = 1 2.85712e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21818 | 0.21818 | 0.21818 | 0.0 | 70.45 Neigh | 0.026288 | 0.026288 | 0.026288 | 0.0 | 8.49 Comm | 0.010021 | 0.010021 | 0.010021 | 0.0 | 3.24 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.13 Other | | 0.05472 | | | 17.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 541026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541026 -516.55264 -516.55264 -102.12056 28.014247 -452.80164 118.4257 -516.55264 0 541100 -516.55273 -516.55273 -3.2129829 -5.5621041 -0.85680751 -3.2200371 -516.55273 0 541173 -516.55274 -516.55274 0.14933531 0.067072736 0.22481814 0.15611506 -516.55274 0 Loop time of 0.185393 on 1 procs for 147 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 = -516.552641616 -516.552736009 -516.552736009 Force two-norm initial, final = 0.373961 0.000291747 Force max component initial, final = 0.35986 0.000178697 Final line search alpha, max atom move = 1 0.000178697 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16263 | 0.16263 | 0.16263 | 0.0 | 87.72 Neigh | 0.0097556 | 0.0097556 | 0.0097556 | 0.0 | 5.26 Comm | 0.0032589 | 0.0032589 | 0.0032589 | 0.0 | 1.76 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.08 Other | | 0.009583 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 541173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541173 -516.52242 -516.52242 -48.438078 -832.87861 -168.28608 855.85046 -516.52242 0 541200 -516.52516 -516.52516 -24.388806 -93.274588 155.22225 -135.11408 -516.52516 0 541300 -516.52559 -516.52559 -5.3846295 -7.5835516 8.5985436 -17.168881 -516.52559 0 541400 -516.52559 -516.52559 -0.17153059 0.37477278 -0.3943537 -0.49501085 -516.52559 0 541500 -516.5256 -516.5256 0.28034019 0.089197807 0.2428743 0.50894847 -516.5256 0 541541 -516.5256 -516.5256 0.0033365151 0.0067611426 0.017532341 -0.014283938 -516.5256 0 Loop time of 0.347194 on 1 procs for 368 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.522418659 -516.525595164 -516.525595164 Force two-norm initial, final = 0.983686 5.90441e-05 Force max component initial, final = 0.680158 1.39352e-05 Final line search alpha, max atom move = 1 1.39352e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27294 | 0.27294 | 0.27294 | 0.0 | 78.61 Neigh | 0.029541 | 0.029541 | 0.029541 | 0.0 | 8.51 Comm | 0.0091739 | 0.0091739 | 0.0091739 | 0.0 | 2.64 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.12 Other | | 0.03507 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 541541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541541 -516.5161 -516.5161 -37.916293 -655.99651 -229.54166 771.78929 -516.5161 0 541600 -516.51839 -516.51839 -6.0439602 8.6170322 -14.779814 -11.969099 -516.51839 0 541700 -516.51847 -516.51847 -1.375572 -1.8652247 -1.723432 -0.53805921 -516.51847 0 541800 -516.51847 -516.51847 0.44574044 0.80497458 0.12321273 0.40903401 -516.51847 0 541900 -516.51847 -516.51847 0.0057292691 -0.13742474 0.15401346 0.00059909256 -516.51847 0 541903 -516.51847 -516.51847 -0.0075312713 0.021539617 0.079035634 -0.12316906 -516.51847 0 Loop time of 0.217998 on 1 procs for 362 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 = -516.516097008 -516.518468498 -516.518468498 Force two-norm initial, final = 0.849098 0.000128941 Force max component initial, final = 0.613437 9.78754e-05 Final line search alpha, max atom move = 1 9.78754e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16518 | 0.16518 | 0.16518 | 0.0 | 75.77 Neigh | 0.019078 | 0.019078 | 0.019078 | 0.0 | 8.75 Comm | 0.0089777 | 0.0089777 | 0.0089777 | 0.0 | 4.12 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.16 Other | | 0.02436 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 541903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541903 -516.52689 -516.52689 -59.969135 -538.94035 -212.46733 571.50027 -516.52689 0 542000 -516.52809 -516.52809 -5.9558417 -12.707663 4.1287918 -9.2886544 -516.52809 0 542100 -516.5281 -516.5281 1.1152281 1.5124737 1.7095301 0.12368046 -516.5281 0 542200 -516.5281 -516.5281 1.0628454 2.036601 0.50910258 0.64283249 -516.5281 0 542300 -516.5281 -516.5281 0.17979173 -0.14977209 0.42974616 0.25940113 -516.5281 0 542400 -516.5281 -516.5281 0.0048122009 0.0069125066 0.0058243255 0.0016997705 -516.5281 0 542500 -516.5281 -516.5281 0.0020057941 -0.0041685473 0.0024298682 0.0077560615 -516.5281 0 542600 -516.5281 -516.5281 -0.00013823937 -0.00026897717 0.00024742313 -0.00039316407 -516.5281 0 542700 -516.5281 -516.5281 -3.7080752e-06 -3.3287616e-06 -4.4324604e-06 -3.3630037e-06 -516.5281 0 542800 -516.5281 -516.5281 -3.9828999e-09 1.2664944e-11 -1.4081613e-08 2.1202482e-09 -516.5281 0 542828 -516.5281 -516.5281 -3.9820577e-09 -6.0307611e-08 -1.7263383e-08 6.5624821e-08 -516.5281 0 Loop time of 0.50651 on 1 procs for 925 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 = -516.526892203 -516.528103518 -516.528103518 Force two-norm initial, final = 0.663515 7.29002e-11 Force max component initial, final = 0.454289 5.21554e-11 Final line search alpha, max atom move = 1 5.21554e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40684 | 0.40684 | 0.40684 | 0.0 | 80.32 Neigh | 0.016825 | 0.016825 | 0.016825 | 0.0 | 3.32 Comm | 0.019683 | 0.019683 | 0.019683 | 0.0 | 3.89 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.04 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.17 Other | | 0.06212 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 542828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542828 -516.54795 -516.54795 -73.23532 -429.0279 -182.98581 392.30774 -516.54795 0 542900 -516.54849 -516.54849 -25.522215 -4.4895732 -72.074246 -0.0028273817 -516.54849 0 543000 -516.5485 -516.5485 -0.34023463 -0.20049049 -0.53005432 -0.29015908 -516.5485 0 543100 -516.5485 -516.5485 0.61843921 1.4609468 -0.5997191 0.99408988 -516.5485 0 543200 -516.5485 -516.5485 0.038593452 0.091260835 -0.32351481 0.34803433 -516.5485 0 543300 -516.5485 -516.5485 0.0065014426 0.0040107671 0.012252132 0.0032414288 -516.5485 0 543355 -516.5485 -516.5485 -8.1854602e-05 -6.8136372e-05 -0.00012547203 -5.19554e-05 -516.5485 0 Loop time of 0.59735 on 1 procs for 527 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 = -516.547954708 -516.548495839 -516.548495839 Force two-norm initial, final = 0.495177 1.25506e-07 Force max component initial, final = 0.34105 9.97451e-08 Final line search alpha, max atom move = 1 9.97451e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48926 | 0.48926 | 0.48926 | 0.0 | 81.91 Neigh | 0.032969 | 0.032969 | 0.032969 | 0.0 | 5.52 Comm | 0.012841 | 0.012841 | 0.012841 | 0.0 | 2.15 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.10 Other | | 0.06157 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 543355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543355 -516.57296 -516.57296 -121.83924 -376.25782 -167.50535 178.24546 -516.57296 0 543400 -516.57308 -516.57308 -11.032761 -7.6877348 -17.900472 -7.5100776 -516.57308 0 543500 -516.57308 -516.57308 0.11576574 -0.39097642 1.116953 -0.37867938 -516.57308 0 543600 -516.57308 -516.57308 0.033672733 0.069633643 0.090497561 -0.059113007 -516.57308 0 543631 -516.57308 -516.57308 0.013710688 0.028146081 0.011874624 0.001111359 -516.57308 0 Loop time of 0.185593 on 1 procs for 276 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 = -516.57295784 -516.573082109 -516.573082109 Force two-norm initial, final = 0.360049 2.80933e-05 Force max component initial, final = 0.299101 2.23758e-05 Final line search alpha, max atom move = 1 2.23758e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15129 | 0.15129 | 0.15129 | 0.0 | 81.52 Neigh | 0.007411 | 0.007411 | 0.007411 | 0.0 | 3.99 Comm | 0.0064802 | 0.0064802 | 0.0064802 | 0.0 | 3.49 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.15 Other | | 0.02007 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 543631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543631 -516.59503 -516.59503 -184.33706 -366.70693 -149.59345 -36.710809 -516.59503 0 543700 -516.59505 -516.59505 0.074196209 0.076854692 0.021895102 0.12383883 -516.59505 0 543748 -516.59505 -516.59505 0.069516687 0.0028432768 0.098926876 0.10677991 -516.59505 0 Loop time of 0.06721 on 1 procs for 117 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 = -516.595032666 -516.595051127 -516.595051127 Force two-norm initial, final = 0.31621 0.000118738 Force max component initial, final = 0.291494 8.48686e-05 Final line search alpha, max atom move = 1 8.48686e-05 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053575 | 0.053575 | 0.053575 | 0.0 | 79.71 Neigh | 0.0022058 | 0.0022058 | 0.0022058 | 0.0 | 3.28 Comm | 0.0029593 | 0.0029593 | 0.0029593 | 0.0 | 4.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.18 Other | | 0.008336 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543748 -516.60845 -516.60845 -179.07711 -301.33905 -108.51998 -127.37231 -516.60845 0 543800 -516.6085 -516.6085 4.8194281 -1.9734121 4.0656731 12.366023 -516.6085 0 543900 -516.6085 -516.6085 0.63434564 0.80902991 0.25454601 0.83946099 -516.6085 0 544000 -516.6085 -516.6085 -0.27944 0.069289854 -0.13716745 -0.7704424 -516.6085 0 544100 -516.6085 -516.6085 0.021294874 0.16313352 -0.20289493 0.10364603 -516.6085 0 544200 -516.6085 -516.6085 -0.0051162862 -0.0052957107 -0.0046961036 -0.0053570444 -516.6085 0 544234 -516.6085 -516.6085 2.8320304e-05 3.3251834e-05 3.4610395e-05 1.7098682e-05 -516.6085 0 Loop time of 0.319953 on 1 procs for 486 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.608454469 -516.608503715 -516.608503715 Force two-norm initial, final = 0.275472 5.18061e-08 Force max component initial, final = 0.23951 2.75063e-08 Final line search alpha, max atom move = 1 2.75063e-08 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27069 | 0.27069 | 0.27069 | 0.0 | 84.60 Neigh | 0.0072951 | 0.0072951 | 0.0072951 | 0.0 | 2.28 Comm | 0.0099628 | 0.0099628 | 0.0099628 | 0.0 | 3.11 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.15 Other | | 0.03145 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544234 -516.61262 -516.61262 -60.495994 -102.48134 -36.26171 -42.744933 -516.61262 0 544300 -516.61262 -516.61262 2.2147499 3.9672567 0.67394098 2.0030519 -516.61262 0 544400 -516.61262 -516.61262 -0.024496969 -0.0320684 -0.00745798 -0.033964528 -516.61262 0 544500 -516.61262 -516.61262 0.0014913878 0.0039303827 -0.0033036696 0.0038474501 -516.61262 0 544600 -516.61262 -516.61262 -2.4096533e-05 -2.4822468e-05 -2.503007e-05 -2.2437061e-05 -516.61262 0 544700 -516.61262 -516.61262 -4.4191148e-09 -1.5553923e-08 -7.2536793e-09 9.5502575e-09 -516.61262 0 544765 -516.61262 -516.61262 5.5673053e-09 1.5303847e-09 1.1719657e-08 3.4518744e-09 -516.61262 0 Loop time of 0.563513 on 1 procs for 531 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 = -516.612617647 -516.612623241 -516.612623241 Force two-norm initial, final = 0.0933332 1.1405e-11 Force max component initial, final = 0.081446 9.31377e-12 Final line search alpha, max atom move = 1 9.31377e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44376 | 0.44376 | 0.44376 | 0.0 | 78.75 Neigh | 0.00267 | 0.00267 | 0.00267 | 0.0 | 0.47 Comm | 0.035173 | 0.035173 | 0.035173 | 0.0 | 6.24 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.09 Other | | 0.08132 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544765 -516.60823 -516.60823 64.56314 109.24442 38.658676 45.78632 -516.60823 0 544800 -516.60823 -516.60823 -0.74707814 -0.96357821 -0.37893958 -0.89871664 -516.60823 0 544900 -516.60823 -516.60823 -0.028714393 0.084597612 0.29575194 -0.46649273 -516.60823 0 545000 -516.60823 -516.60823 -0.26989894 -0.24658974 -0.44421865 -0.11888843 -516.60823 0 545100 -516.60823 -516.60823 -0.063459942 -0.0656263 0.044533728 -0.16928725 -516.60823 0 545130 -516.60823 -516.60823 0.19684436 0.15058018 0.20404732 0.23590559 -516.60823 0 Loop time of 0.383238 on 1 procs for 365 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.608228397 -516.608234755 -516.608234755 Force two-norm initial, final = 0.0995604 0.000283399 Force max component initial, final = 0.086818 0.000187484 Final line search alpha, max atom move = 1 0.000187484 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30623 | 0.30623 | 0.30623 | 0.0 | 79.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007046 | 0.007046 | 0.007046 | 0.0 | 1.84 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.09 Other | | 0.06954 | | | 18.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545130 -516.59443 -516.59443 181.98072 306.37063 111.15858 128.41294 -516.59443 0 545200 -516.59448 -516.59448 -8.426299 -10.572811 -7.4463359 -7.25975 -516.59448 0 545300 -516.59448 -516.59448 -0.11359234 -0.10322266 -0.12866247 -0.10889189 -516.59448 0 545400 -516.59448 -516.59448 -0.0036249857 -0.0083841216 -0.0088020562 0.0063112208 -516.59448 0 545500 -516.59448 -516.59448 -3.6522994e-06 0.00049532444 -0.00054650987 4.0228532e-05 -516.59448 0 545557 -516.59448 -516.59448 1.0344623e-07 5.6377017e-07 -2.7118839e-07 1.7756918e-08 -516.59448 0 Loop time of 0.448691 on 1 procs for 427 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 = -516.594428651 -516.594478939 -516.594478939 Force two-norm initial, final = 0.279898 1.16492e-09 Force max component initial, final = 0.243485 4.48056e-10 Final line search alpha, max atom move = 1 4.48056e-10 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31387 | 0.31387 | 0.31387 | 0.0 | 69.95 Neigh | 0.0039923 | 0.0039923 | 0.0039923 | 0.0 | 0.89 Comm | 0.0084321 | 0.0084321 | 0.0084321 | 0.0 | 1.88 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.08 Other | | 0.1219 | | | 27.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 545557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545557 -516.57231 -516.57231 181.02839 364.85796 150.0051 28.222094 -516.57231 0 545600 -516.57233 -516.57233 -0.065499515 -0.1828712 -0.1120654 0.098438057 -516.57233 0 545700 -516.57233 -516.57233 0.011031646 0.0097155426 0.0099234144 0.013455981 -516.57233 0 545800 -516.57233 -516.57233 0.00045218627 0.00062425902 -6.6373673e-05 0.00079867346 -516.57233 0 545900 -516.57233 -516.57233 2.0345531e-05 0.00010246464 -2.8689596e-06 -3.8559092e-05 -516.57233 0 546000 -516.57233 -516.57233 3.9251893e-08 4.6943963e-07 1.6473983e-07 -5.1642378e-07 -516.57233 0 546049 -516.57233 -516.57233 6.1299693e-09 6.9204341e-09 1.8906594e-09 9.5788143e-09 -516.57233 0 Loop time of 0.542007 on 1 procs for 492 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 = -516.572307689 -516.572325191 -516.572325191 Force two-norm initial, final = 0.314369 1.07033e-11 Force max component initial, final = 0.289997 7.61436e-12 Final line search alpha, max atom move = 1 7.61436e-12 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46296 | 0.46296 | 0.46296 | 0.0 | 85.42 Neigh | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.20 Comm | 0.026439 | 0.026439 | 0.026439 | 0.0 | 4.88 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.10 Other | | 0.05087 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 546049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546049 -516.54764 -516.54764 127.48122 384.21062 168.59877 -170.36575 -516.54764 0 546100 -516.54776 -516.54776 -0.42319801 1.6174669 0.0050430063 -2.892104 -516.54776 0 546200 -516.54776 -516.54776 0.42654167 0.336716 0.95840886 -0.015499864 -516.54776 0 546300 -516.54776 -516.54776 0.21587498 0.46202393 0.16504459 0.020556411 -516.54776 0 546400 -516.54776 -516.54776 0.022567462 0.040828466 -0.0083278864 0.035201807 -516.54776 0 546414 -516.54776 -516.54776 0.0016992286 0.0054419865 0.0088991155 -0.0092434163 -516.54776 0 Loop time of 0.418305 on 1 procs for 365 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 = -516.54763929 -516.54776344 -516.54776344 Force two-norm initial, final = 0.362977 2.51874e-05 Force max component initial, final = 0.305408 7.34857e-06 Final line search alpha, max atom move = 1 7.34857e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31059 | 0.31059 | 0.31059 | 0.0 | 74.25 Neigh | 0.0078001 | 0.0078001 | 0.0078001 | 0.0 | 1.86 Comm | 0.0078065 | 0.0078065 | 0.0078065 | 0.0 | 1.87 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.08 Other | | 0.0917 | | | 21.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546414 -516.5271 -516.5271 90.409807 446.24925 186.37864 -361.39847 -516.5271 0 546500 -516.5276 -516.5276 5.466056 7.3899162 10.353568 -1.3453164 -516.5276 0 546600 -516.52761 -516.52761 -1.4403491 0.72259675 -1.7916722 -3.2519719 -516.52761 0 546700 -516.52761 -516.52761 0.39685135 0.40257198 0.4479377 0.34004437 -516.52761 0 546800 -516.52761 -516.52761 -0.1185463 -0.12327232 -0.10011224 -0.13225434 -516.52761 0 546900 -516.52761 -516.52761 -0.057479719 0.041405144 -0.12444683 -0.089397471 -516.52761 0 547000 -516.52761 -516.52761 -0.00060358081 0.00016133315 -0.00060073483 -0.0013713408 -516.52761 0 547100 -516.52761 -516.52761 -0.00033052984 6.8045958e-05 -0.00018318681 -0.00087644866 -516.52761 0 547200 -516.52761 -516.52761 2.6449097e-07 2.5583288e-07 2.4876072e-08 5.1276396e-07 -516.52761 0 547289 -516.52761 -516.52761 5.1151646e-09 4.9995055e-09 -7.6630861e-09 1.8009074e-08 -516.52761 0 Loop time of 0.929873 on 1 procs for 875 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.527096421 -516.527608613 -516.527608613 Force two-norm initial, final = 0.489125 1.61447e-11 Force max component initial, final = 0.35474 1.43184e-11 Final line search alpha, max atom move = 1 1.43184e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77504 | 0.77504 | 0.77504 | 0.0 | 83.35 Neigh | 0.018898 | 0.018898 | 0.018898 | 0.0 | 2.03 Comm | 0.037686 | 0.037686 | 0.037686 | 0.0 | 4.05 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.08 Other | | 0.09733 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 547289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547289 -516.51729 -516.51729 89.280242 562.61789 219.78568 -514.56284 -516.51729 0 547300 -516.51816 -516.51816 -49.998602 -109.17115 -96.510499 55.685847 -516.51816 0 547400 -516.5184 -516.5184 -2.9931861 0.49246233 0.050072757 -9.5220935 -516.5184 0 547500 -516.51841 -516.51841 1.7101006 1.5017876 0.71816084 2.9103534 -516.51841 0 547600 -516.51841 -516.51841 -0.16400928 -0.10147525 -0.358897 -0.031655605 -516.51841 0 547624 -516.51841 -516.51841 -0.0047634652 0.022968351 -0.011291585 -0.025967162 -516.51841 0 Loop time of 0.38126 on 1 procs for 335 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 = -516.51729113 -516.518406247 -516.518406247 Force two-norm initial, final = 0.644631 3.65655e-05 Force max component initial, final = 0.447246 2.06463e-05 Final line search alpha, max atom move = 1 2.06463e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31496 | 0.31496 | 0.31496 | 0.0 | 82.61 Neigh | 0.024043 | 0.024043 | 0.024043 | 0.0 | 6.31 Comm | 0.0070684 | 0.0070684 | 0.0070684 | 0.0 | 1.85 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.08 Other | | 0.03481 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 547624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547624 -516.524 -516.524 76.187073 671.54534 241.26328 -684.24741 -516.524 0 547700 -516.52612 -516.52612 -23.51682 -45.542179 -28.950924 3.9426424 -516.52612 0 547800 -516.52616 -516.52616 0.21365503 0.92408932 -1.5225764 1.2394522 -516.52616 0 547900 -516.52616 -516.52616 -0.41823759 -1.220676 -0.55034363 0.51630688 -516.52616 0 548000 -516.52616 -516.52616 0.10960124 -1.1707733 1.139685 0.35989195 -516.52616 0 548100 -516.52616 -516.52616 -0.20644039 -0.36062004 -0.15471711 -0.10398402 -516.52616 0 548200 -516.52616 -516.52616 -0.0012258864 -0.00059633188 -0.0017867495 -0.0012945777 -516.52616 0 548300 -516.52616 -516.52616 -0.00021172842 -0.00031023844 0.00018201278 -0.00050695961 -516.52616 0 548400 -516.52616 -516.52616 1.8613633e-07 1.2522228e-07 1.3523763e-07 2.9794907e-07 -516.52616 0 548497 -516.52616 -516.52616 -1.8253506e-08 -1.6991635e-08 -2.9243722e-08 -8.5251624e-09 -516.52616 0 Loop time of 0.844447 on 1 procs for 873 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.523996878 -516.526156919 -516.526156919 Force two-norm initial, final = 0.805271 3.01535e-11 Force max component initial, final = 0.543911 2.32425e-11 Final line search alpha, max atom move = 1 2.32425e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69855 | 0.69855 | 0.69855 | 0.0 | 82.72 Neigh | 0.025012 | 0.025012 | 0.025012 | 0.0 | 2.96 Comm | 0.044955 | 0.044955 | 0.044955 | 0.0 | 5.32 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.11 Other | | 0.07488 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 548497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548497 -516.55077 -516.55077 48.454554 782.70532 182.4976 -819.83926 -516.55077 0 548500 -516.5513 -516.5513 -513.23444 -1035.9995 177.27158 -680.97543 -516.5513 0 548600 -516.55383 -516.55383 24.455231 11.988312 33.840118 27.537263 -516.55383 0 548700 -516.55385 -516.55385 -1.5350001 -0.66749907 -2.6934426 -1.2440587 -516.55385 0 548800 -516.55385 -516.55385 0.90759292 1.1786716 0.79167647 0.75243069 -516.55385 0 548900 -516.55385 -516.55385 0.099366769 0.049994356 0.10374336 0.14436259 -516.55385 0 549000 -516.55385 -516.55385 0.00014525882 -4.1376833e-05 0.00036599956 0.00011115372 -516.55385 0 549100 -516.55385 -516.55385 5.8497939e-05 7.1924287e-05 -0.00020825373 0.00031182326 -516.55385 0 549200 -516.55385 -516.55385 6.7296347e-07 5.9984146e-07 2.8282763e-06 -1.4092273e-06 -516.55385 0 549300 -516.55385 -516.55385 -3.3821266e-09 5.3596444e-08 -1.9839309e-08 -4.3903515e-08 -516.55385 0 549315 -516.55385 -516.55385 -2.1145578e-09 -7.9832352e-10 -1.5488275e-09 -3.9965224e-09 -516.55385 0 Loop time of 0.670849 on 1 procs for 818 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.550769223 -516.553851092 -516.553851092 Force two-norm initial, final = 0.936496 5.70387e-12 Force max component initial, final = 0.651625 3.17735e-12 Final line search alpha, max atom move = 1 3.17735e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52141 | 0.52141 | 0.52141 | 0.0 | 77.72 Neigh | 0.04401 | 0.04401 | 0.04401 | 0.0 | 6.56 Comm | 0.028324 | 0.028324 | 0.028324 | 0.0 | 4.22 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.13 Other | | 0.0761 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 73 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 : 549315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549315 -516.59025 -516.59025 142.77068 1044.4958 136.70806 -752.89177 -516.59025 0 549400 -516.59292 -516.59292 -3.1057942 27.243823 -21.780593 -14.780613 -516.59292 0 549500 -516.59299 -516.59299 0.037905891 -0.25910559 0.94502831 -0.57220504 -516.59299 0 549600 -516.59299 -516.59299 -0.80089772 -0.79099576 -0.83938058 -0.77231683 -516.59299 0 549700 -516.59299 -516.59299 0.013435819 -0.10575671 0.22601001 -0.079945842 -516.59299 0 549800 -516.59299 -516.59299 0.021166304 0.020025857 0.012237017 0.031236039 -516.59299 0 549900 -516.59299 -516.59299 8.9558139e-05 -6.1701741e-05 0.00024958688 8.0789279e-05 -516.59299 0 549902 -516.59299 -516.59299 0.00038868858 0.0010266814 0.00058967781 -0.00045029348 -516.59299 0 Loop time of 0.483028 on 1 procs for 587 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.590249158 -516.592988694 -516.592988694 Force two-norm initial, final = 1.04733 1.00854e-06 Force max component initial, final = 0.830076 8.15564e-07 Final line search alpha, max atom move = 1 8.15564e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35152 | 0.35152 | 0.35152 | 0.0 | 72.77 Neigh | 0.039374 | 0.039374 | 0.039374 | 0.0 | 8.15 Comm | 0.015914 | 0.015914 | 0.015914 | 0.0 | 3.29 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.13 Other | | 0.07547 | | | 15.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549902 -516.63671 -516.63671 36.722679 803.06297 133.95357 -826.84851 -516.63671 0 550000 -516.63998 -516.63998 52.582126 -8.715987 90.314 76.148364 -516.63998 0 550100 -516.64003 -516.64003 -0.61170449 -2.8358952 0.80544832 0.19533338 -516.64003 0 550200 -516.64004 -516.64004 0.51325022 -1.2089543 0.23524123 2.5134637 -516.64004 0 550300 -516.64004 -516.64004 -0.15089131 -0.12997809 -0.11108903 -0.21160683 -516.64004 0 550400 -516.64004 -516.64004 0.0040949789 0.0030980707 0.0083861953 0.00080067078 -516.64004 0 550500 -516.64004 -516.64004 0.017520989 -0.00029949845 0.050854777 0.0020076887 -516.64004 0 550600 -516.64004 -516.64004 0.0011498693 0.0019077207 0.0064573209 -0.0049154338 -516.64004 0 550700 -516.64004 -516.64004 -1.4831203e-06 7.8926482e-06 -9.9201038e-06 -2.4219051e-06 -516.64004 0 550800 -516.64004 -516.64004 1.4914649e-07 1.1402049e-07 2.1005282e-07 1.2336614e-07 -516.64004 0 550889 -516.64004 -516.64004 2.1976672e-09 3.4776884e-09 -8.1221639e-09 1.1237477e-08 -516.64004 0 Loop time of 0.77851 on 1 procs for 987 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.63671495 -516.64003514 -516.64003514 Force two-norm initial, final = 0.946814 1.21516e-11 Force max component initial, final = 0.657065 8.9324e-12 Final line search alpha, max atom move = 1 8.9324e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6251 | 0.6251 | 0.6251 | 0.0 | 80.29 Neigh | 0.027101 | 0.027101 | 0.027101 | 0.0 | 3.48 Comm | 0.025377 | 0.025377 | 0.025377 | 0.0 | 3.26 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.14 Other | | 0.0997 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 550889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550889 -516.69232 -516.69232 -137.36547 425.06565 113.19679 -950.35884 -516.69232 0 550900 -516.69558 -516.69558 -213.36861 -370.68731 -444.57312 175.15461 -516.69558 0 551000 -516.69668 -516.69668 5.7510479 38.997947 -36.327161 14.582357 -516.69668 0 551100 -516.6967 -516.6967 0.45256629 0.45037919 0.52336272 0.38395696 -516.6967 0 551200 -516.6967 -516.6967 -0.38243275 -0.56626376 -0.36121386 -0.21982064 -516.6967 0 551300 -516.6967 -516.6967 0.004545234 0.048421287 -0.030523768 -0.0042618166 -516.6967 0 551400 -516.6967 -516.6967 0.0010188454 -0.0045601376 -0.00042689736 0.0080435712 -516.6967 0 551432 -516.6967 -516.6967 0.00022453712 -0.00078226609 -1.57954e-05 0.0014716729 -516.6967 0 Loop time of 0.534986 on 1 procs for 543 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.69231882 -516.696704076 -516.696704076 Force two-norm initial, final = 0.868132 1.32673e-06 Force max component initial, final = 0.755104 1.16952e-06 Final line search alpha, max atom move = 1 1.16952e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36634 | 0.36634 | 0.36634 | 0.0 | 68.48 Neigh | 0.037333 | 0.037333 | 0.037333 | 0.0 | 6.98 Comm | 0.069278 | 0.069278 | 0.069278 | 0.0 | 12.95 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.11 Other | | 0.06132 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 551432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551432 -516.75721 -516.75721 -438.05056 -146.59301 5.6555001 -1173.2142 -516.75721 0 551500 -516.76364 -516.76364 -14.008811 -13.997175 -20.215573 -7.8136848 -516.76364 0 551600 -516.7638 -516.7638 -1.3846919 2.0114154 -2.9530021 -3.212489 -516.7638 0 551700 -516.7638 -516.7638 -0.041841367 -0.034701593 0.066235547 -0.15705805 -516.7638 0 551800 -516.7638 -516.7638 -0.01722651 -0.076858447 -0.1356903 0.16086921 -516.7638 0 551900 -516.7638 -516.7638 -0.0039192468 -0.0068721104 -0.0049010355 1.5405478e-05 -516.7638 0 551973 -516.7638 -516.7638 9.8660721e-05 -0.00041226536 0.00042741169 0.00028083583 -516.7638 0 Loop time of 0.569264 on 1 procs for 541 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 = -516.757212795 -516.763801905 -516.763801905 Force two-norm initial, final = 0.987755 5.24245e-07 Force max component initial, final = 0.931921 3.39338e-07 Final line search alpha, max atom move = 1 3.39338e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42096 | 0.42096 | 0.42096 | 0.0 | 73.95 Neigh | 0.057024 | 0.057024 | 0.057024 | 0.0 | 10.02 Comm | 0.012075 | 0.012075 | 0.012075 | 0.0 | 2.12 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.08 Other | | 0.07865 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 551973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551973 -516.83158 -516.83158 -647.64747 -675.76637 -25.214484 -1241.9616 -516.83158 0 552000 -516.83732 -516.83732 -346.18041 -276.52512 -488.7642 -273.2519 -516.83732 0 552100 -516.83784 -516.83784 0.82985689 0.771788 0.90065247 0.81713019 -516.83784 0 552200 -516.83784 -516.83784 0.4449626 -0.46120574 -1.0220489 2.8181425 -516.83784 0 552300 -516.83784 -516.83784 -0.0053290648 -0.02217175 -0.0058402087 0.012024764 -516.83784 0 552400 -516.83784 -516.83784 2.1284058e-06 0.00011784113 0.0001523585 -0.00026381441 -516.83784 0 552500 -516.83784 -516.83784 4.8593895e-08 -3.6157237e-08 4.3872278e-08 1.3806665e-07 -516.83784 0 552525 -516.83784 -516.83784 2.2042182e-09 -1.4773514e-08 -2.4807429e-09 2.3866911e-08 -516.83784 0 Loop time of 0.626799 on 1 procs for 552 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 = -516.83158427 -516.837841796 -516.837841796 Force two-norm initial, final = 1.1679 2.86479e-11 Force max component initial, final = 0.986073 1.89477e-11 Final line search alpha, max atom move = 1 1.89477e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48308 | 0.48308 | 0.48308 | 0.0 | 77.07 Neigh | 0.033934 | 0.033934 | 0.033934 | 0.0 | 5.41 Comm | 0.036472 | 0.036472 | 0.036472 | 0.0 | 5.82 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.08 Other | | 0.0727 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 552525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552525 -516.89979 -516.89979 -542.31383 -720.0643 55.538095 -962.41528 -516.89979 0 552600 -516.90302 -516.90302 -16.880209 -15.024608 -0.54878889 -35.067231 -516.90302 0 552700 -516.9031 -516.9031 -2.0545106 -3.0183149 -0.87555504 -2.2696618 -516.9031 0 552800 -516.9031 -516.9031 1.0322819 0.91651496 2.6797822 -0.49945145 -516.9031 0 552900 -516.9031 -516.9031 0.044594205 0.012981979 0.094798646 0.026001991 -516.9031 0 553000 -516.9031 -516.9031 -0.00090831515 -0.0024764341 0.00017351567 -0.00042202702 -516.9031 0 553100 -516.9031 -516.9031 -1.1815694e-06 6.2508615e-06 -8.583466e-06 -1.2121037e-06 -516.9031 0 553200 -516.9031 -516.9031 2.4162738e-08 -4.955099e-07 6.9378415e-07 -1.2578604e-07 -516.9031 0 553257 -516.9031 -516.9031 1.7494975e-08 3.6083014e-08 9.884206e-09 6.517705e-09 -516.9031 0 Loop time of 0.500227 on 1 procs for 732 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 = -516.899791058 -516.903096898 -516.903096898 Force two-norm initial, final = 0.985476 3.7122e-11 Force max component initial, final = 0.76375 2.86303e-11 Final line search alpha, max atom move = 1 2.86303e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40058 | 0.40058 | 0.40058 | 0.0 | 80.08 Neigh | 0.017025 | 0.017025 | 0.017025 | 0.0 | 3.40 Comm | 0.016322 | 0.016322 | 0.016322 | 0.0 | 3.26 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.15 Other | | 0.06545 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 553257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553257 -516.94394 -516.94394 -298.98854 -550.88289 222.14959 -568.23233 -516.94394 0 553300 -516.94491 -516.94491 -62.209505 -38.476402 -11.759803 -136.39231 -516.94491 0 553400 -516.94495 -516.94495 -3.8255205 -6.6407949 0.20217193 -5.0379386 -516.94495 0 553500 -516.94495 -516.94495 0.16311606 0.29017118 0.11314976 0.086027248 -516.94495 0 553600 -516.94495 -516.94495 0.077933279 0.022775928 0.14885993 0.06216398 -516.94495 0 553700 -516.94495 -516.94495 0.017258869 0.013110335 0.014770791 0.023895482 -516.94495 0 553800 -516.94495 -516.94495 1.3944979e-06 4.5732427e-06 5.6259289e-06 -6.015678e-06 -516.94495 0 553900 -516.94495 -516.94495 9.6316915e-08 4.2103201e-08 1.4918453e-07 9.7663013e-08 -516.94495 0 553948 -516.94495 -516.94495 -4.8091049e-09 -4.3742536e-08 4.1993669e-08 -1.2678447e-08 -516.94495 0 Loop time of 0.417358 on 1 procs for 691 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.943941878 -516.944952814 -516.944952814 Force two-norm initial, final = 0.665813 5.06034e-11 Force max component initial, final = 0.450774 3.47006e-11 Final line search alpha, max atom move = 1 3.47006e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33499 | 0.33499 | 0.33499 | 0.0 | 80.26 Neigh | 0.014888 | 0.014888 | 0.014888 | 0.0 | 3.57 Comm | 0.016104 | 0.016104 | 0.016104 | 0.0 | 3.86 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.16 Other | | 0.05055 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 553948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553948 -516.95212 -516.95212 -203.69548 -657.92389 319.01557 -272.17811 -516.95212 0 554000 -516.95238 -516.95238 -10.709127 -41.479277 12.832727 -3.4808291 -516.95238 0 554100 -516.95238 -516.95238 -0.2149075 -0.1955798 -0.19895301 -0.25018968 -516.95238 0 554200 -516.95238 -516.95238 -0.084049073 -0.11143881 -0.040283195 -0.10042521 -516.95238 0 554300 -516.95238 -516.95238 0.088201155 0.083630885 0.19012102 -0.0091484394 -516.95238 0 554400 -516.95238 -516.95238 0.056551551 0.20121602 0.049886772 -0.081448134 -516.95238 0 554500 -516.95238 -516.95238 0.0017751395 -0.0088414623 -0.0065814135 0.020748294 -516.95238 0 554600 -516.95238 -516.95238 0.0044945394 0.0010409191 0.012492054 -4.935439e-05 -516.95238 0 554700 -516.95238 -516.95238 9.2236711e-05 0.0003772697 4.4068106e-05 -0.00014462768 -516.95238 0 554800 -516.95238 -516.95238 7.169329e-08 2.4731558e-06 5.414869e-06 -7.6729449e-06 -516.95238 0 554900 -516.95238 -516.95238 2.0339685e-07 1.3828475e-07 2.3187424e-07 2.4003156e-07 -516.95238 0 555000 -516.95238 -516.95238 -2.2107768e-08 -2.8181083e-08 -3.5466507e-08 -2.6757147e-09 -516.95238 0 555001 -516.95238 -516.95238 4.5248572e-09 2.7148077e-09 -1.6611448e-09 1.2520909e-08 -516.95238 0 Loop time of 1.13833 on 1 procs for 1053 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 = -516.95212402 -516.952383026 -516.952383026 Force two-norm initial, final = 0.621121 1.14043e-11 Force max component initial, final = 0.521832 9.93041e-12 Final line search alpha, max atom move = 1 9.93041e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91657 | 0.91657 | 0.91657 | 0.0 | 80.52 Neigh | 0.0059195 | 0.0059195 | 0.0059195 | 0.0 | 0.52 Comm | 0.022028 | 0.022028 | 0.022028 | 0.0 | 1.94 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.09 Other | | 0.1926 | | | 16.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 555001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555001 -516.92329 -516.92329 -125.75386 -710.99244 324.29039 9.4404802 -516.92329 0 555100 -516.92341 -516.92341 -0.075551913 -0.15084307 0.11074488 -0.18655755 -516.92341 0 555200 -516.92341 -516.92341 -0.02232781 -0.025557166 -0.035881115 -0.0055451502 -516.92341 0 555300 -516.92341 -516.92341 -0.0010859287 0.00030038273 -0.00083084129 -0.0027273275 -516.92341 0 555400 -516.92341 -516.92341 -2.4553637e-06 -2.5019583e-06 -2.4592766e-06 -2.4048561e-06 -516.92341 0 555420 -516.92341 -516.92341 -4.2964952e-07 -5.7746939e-06 5.1283967e-06 -6.4265135e-07 -516.92341 0 Loop time of 0.359207 on 1 procs for 419 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.923286701 -516.923410033 -516.923410033 Force two-norm initial, final = 0.620177 6.94161e-09 Force max component initial, final = 0.563858 4.58073e-09 Final line search alpha, max atom move = 1 4.58073e-09 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30815 | 0.30815 | 0.30815 | 0.0 | 85.79 Neigh | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 0.40 Comm | 0.01507 | 0.01507 | 0.01507 | 0.0 | 4.20 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.13 Other | | 0.03404 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 555420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555420 -516.86748 -516.86748 71.066552 -488.74743 340.70304 361.24405 -516.86748 0 555500 -516.86812 -516.86812 9.2831931 5.2683064 14.118281 8.4629924 -516.86812 0 555600 -516.86813 -516.86813 -0.24577598 0.12330362 -0.3673435 -0.49328806 -516.86813 0 555700 -516.86813 -516.86813 -0.031074284 -0.10838043 -0.060487482 0.075645062 -516.86813 0 555800 -516.86813 -516.86813 0.051733471 0.13052723 0.014221034 0.010452148 -516.86813 0 555900 -516.86813 -516.86813 -0.00055322756 3.706022e-05 -0.00046654141 -0.0012302015 -516.86813 0 555992 -516.86813 -516.86813 -4.9495915e-06 -6.6319501e-06 -4.2482652e-06 -3.9685593e-06 -516.86813 0 Loop time of 0.348408 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.867477082 -516.868126867 -516.868126867 Force two-norm initial, final = 0.563272 9.82514e-09 Force max component initial, final = 0.387581 5.26081e-09 Final line search alpha, max atom move = 1 5.26081e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28103 | 0.28103 | 0.28103 | 0.0 | 80.66 Neigh | 0.0085459 | 0.0085459 | 0.0085459 | 0.0 | 2.45 Comm | 0.013371 | 0.013371 | 0.013371 | 0.0 | 3.84 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.17 Other | | 0.04476 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 555992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555992 -516.79695 -516.79695 203.72438 -378.78461 338.79976 651.15799 -516.79695 0 556000 -516.79812 -516.79812 -80.913734 -66.194705 -125.12373 -51.422764 -516.79812 0 556100 -516.79868 -516.79868 -2.4147712 -4.447201 0.98856744 -3.78568 -516.79868 0 556200 -516.79869 -516.79869 0.067696456 0.00033990411 0.095450993 0.10729847 -516.79869 0 556300 -516.79869 -516.79869 -0.0019980771 -0.0077123929 0.00030044152 0.0014177202 -516.79869 0 556400 -516.79869 -516.79869 -0.0027306852 -0.0018797891 -0.00098869134 -0.0053235752 -516.79869 0 556500 -516.79869 -516.79869 -3.8382199e-06 -1.8234104e-06 -6.064304e-06 -3.6269453e-06 -516.79869 0 556600 -516.79869 -516.79869 1.7004769e-07 1.2527425e-07 -6.4331562e-08 4.492004e-07 -516.79869 0 556675 -516.79869 -516.79869 1.190293e-08 -1.413562e-09 1.498785e-08 2.2134503e-08 -516.79869 0 Loop time of 0.445204 on 1 procs for 683 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.796951304 -516.798686234 -516.798686234 Force two-norm initial, final = 0.678289 2.53142e-11 Force max component initial, final = 0.516415 1.75534e-11 Final line search alpha, max atom move = 1 1.75534e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34193 | 0.34193 | 0.34193 | 0.0 | 76.80 Neigh | 0.028176 | 0.028176 | 0.028176 | 0.0 | 6.33 Comm | 0.018263 | 0.018263 | 0.018263 | 0.0 | 4.10 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.16 Other | | 0.05598 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 556675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556675 -516.72456 -516.72456 308.10855 -199.56388 261.54064 862.34888 -516.72456 0 556700 -516.72715 -516.72715 24.329823 -2.5371555 41.726046 33.800577 -516.72715 0 556800 -516.72755 -516.72755 -1.32309 -1.4944624 -1.7775027 -0.69730499 -516.72755 0 556900 -516.72755 -516.72755 2.1665944 0.93841408 2.2129154 3.3484538 -516.72755 0 557000 -516.72755 -516.72755 -0.97208466 -0.043924438 -1.6344001 -1.2379295 -516.72755 0 557100 -516.72755 -516.72755 0.0072017755 0.67111834 -0.39755342 -0.25195959 -516.72755 0 557200 -516.72755 -516.72755 0.02113675 0.070097264 -0.11287134 0.10618432 -516.72755 0 557300 -516.72755 -516.72755 0.0012025507 -0.02223146 0.024689781 0.0011493315 -516.72755 0 557400 -516.72755 -516.72755 0.0001405115 -0.00072074715 0.0019900977 -0.00084781604 -516.72755 0 557426 -516.72755 -516.72755 1.7479372e-05 0.00038120173 0.00020622256 -0.00053498617 -516.72755 0 Loop time of 0.691247 on 1 procs for 751 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.724560485 -516.727554659 -516.727554659 Force two-norm initial, final = 0.766287 1.55564e-06 Force max component initial, final = 0.684035 4.24355e-07 Final line search alpha, max atom move = 1 4.24355e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51216 | 0.51216 | 0.51216 | 0.0 | 74.09 Neigh | 0.049781 | 0.049781 | 0.049781 | 0.0 | 7.20 Comm | 0.045112 | 0.045112 | 0.045112 | 0.0 | 6.53 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.10 Other | | 0.08337 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 557426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557426 -516.66374 -516.66374 430.61075 71.759529 166.74082 1053.3319 -516.66374 0 557500 -516.66833 -516.66833 -2.4160808 -59.895661 60.27167 -7.6242511 -516.66833 0 557600 -516.6685 -516.6685 1.5032715 3.8443614 0.83316412 -0.167711 -516.6685 0 557700 -516.6685 -516.6685 -0.20087424 1.5390844 -0.18649601 -1.9552111 -516.6685 0 557800 -516.6685 -516.6685 -0.0031163007 -0.0087707723 -0.0089713749 0.0083932451 -516.6685 0 557900 -516.6685 -516.6685 0.0065610614 0.0059850641 0.0091792902 0.0045188298 -516.6685 0 558000 -516.6685 -516.6685 4.5875394e-06 1.8871599e-05 3.3980901e-05 -3.9089882e-05 -516.6685 0 558100 -516.6685 -516.6685 1.1271005e-06 1.0550777e-06 -1.6518625e-05 1.8844849e-05 -516.6685 0 558200 -516.6685 -516.6685 -8.7448296e-07 -8.7282495e-07 -9.0007576e-07 -8.5054817e-07 -516.6685 0 558247 -516.6685 -516.6685 -6.4948274e-09 1.96799e-09 2.1711349e-09 -2.3623607e-08 -516.6685 0 Loop time of 0.455443 on 1 procs for 821 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 = -516.663737733 -516.668497534 -516.668497534 Force two-norm initial, final = 0.890615 2.25642e-11 Force max component initial, final = 0.835772 1.87449e-11 Final line search alpha, max atom move = 1 1.87449e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36374 | 0.36374 | 0.36374 | 0.0 | 79.87 Neigh | 0.018901 | 0.018901 | 0.018901 | 0.0 | 4.15 Comm | 0.017756 | 0.017756 | 0.017756 | 0.0 | 3.90 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.17 Other | | 0.05413 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 Neighbor list builds = 70 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 : 558247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558247 -516.6298 -516.6298 608.11715 474.53595 109.01808 1240.7974 -516.6298 0 558300 -516.63643 -516.63643 11.987061 49.494773 40.276995 -53.810586 -516.63643 0 558400 -516.63677 -516.63677 3.1017403 4.3105001 2.2687958 2.7259249 -516.63677 0 558500 -516.63677 -516.63677 -0.17816443 1.076808 1.0129578 -2.6242591 -516.63677 0 558600 -516.63678 -516.63678 -0.025653798 0.031867347 -0.043691889 -0.065136851 -516.63678 0 558700 -516.63678 -516.63678 0.0027317839 0.0018359165 0.0027043127 0.0036551227 -516.63678 0 558729 -516.63678 -516.63678 -0.010957465 -0.025638172 -0.0069589649 -0.00027525923 -516.63678 0 Loop time of 0.369531 on 1 procs for 482 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.629797022 -516.636775196 -516.636775196 Force two-norm initial, final = 1.10538 2.12139e-05 Force max component initial, final = 0.984948 2.03597e-05 Final line search alpha, max atom move = 1 2.03597e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2887 | 0.2887 | 0.2887 | 0.0 | 78.13 Neigh | 0.027688 | 0.027688 | 0.027688 | 0.0 | 7.49 Comm | 0.011024 | 0.011024 | 0.011024 | 0.0 | 2.98 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.12 Other | | 0.04159 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 558729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558729 -516.62613 -516.62613 527.1422 540.65696 94.249804 946.51984 -516.62613 0 558800 -516.62979 -516.62979 -26.129678 -52.054166 -7.9492731 -18.385595 -516.62979 0 558900 -516.62994 -516.62994 -0.86203266 -0.29703773 -0.39737854 -1.8916817 -516.62994 0 559000 -516.62994 -516.62994 -0.43117624 4.0550359 -3.6746722 -1.6738924 -516.62994 0 559100 -516.62994 -516.62994 -0.1203612 0.23769775 -0.17476304 -0.4240183 -516.62994 0 559200 -516.62994 -516.62994 -0.0034976948 -0.021156766 -0.0062251174 0.016888799 -516.62994 0 559300 -516.62994 -516.62994 -0.00017883561 -0.00029107677 0.00070380444 -0.0009492345 -516.62994 0 559400 -516.62994 -516.62994 -8.9243999e-06 -2.5536665e-05 2.4015155e-06 -3.6380498e-06 -516.62994 0 559500 -516.62994 -516.62994 -1.3358939e-08 4.0002404e-09 -2.7574895e-08 -1.6502162e-08 -516.62994 0 559531 -516.62994 -516.62994 -1.582004e-08 -1.7782075e-08 -1.6478866e-08 -1.319918e-08 -516.62994 0 Loop time of 0.674867 on 1 procs for 802 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.626126736 -516.629939758 -516.629939758 Force two-norm initial, final = 0.902653 3.03091e-11 Force max component initial, final = 0.751795 1.41275e-11 Final line search alpha, max atom move = 1 1.41275e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53343 | 0.53343 | 0.53343 | 0.0 | 79.04 Neigh | 0.031272 | 0.031272 | 0.031272 | 0.0 | 4.63 Comm | 0.030346 | 0.030346 | 0.030346 | 0.0 | 4.50 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.12 Other | | 0.07885 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 559531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559531 -516.62983 -516.62983 349.70312 403.1935 80.427082 565.48878 -516.62983 0 559600 -516.63113 -516.63113 2.7049917 -3.8749129 12.521307 -0.53141915 -516.63113 0 559700 -516.63118 -516.63118 1.5572071 1.8081638 2.0716652 0.79179231 -516.63118 0 559800 -516.63118 -516.63118 -1.4444337 -1.9306816 -2.529702 0.1270827 -516.63118 0 559900 -516.63118 -516.63118 -0.00018676993 -0.0019579569 0.023004651 -0.021607004 -516.63118 0 560000 -516.63118 -516.63118 9.135425e-05 0.00011360816 9.6097189e-05 6.4357407e-05 -516.63118 0 560100 -516.63118 -516.63118 5.7259762e-09 2.0376478e-08 4.8356744e-08 -5.1555294e-08 -516.63118 0 560139 -516.63118 -516.63118 -3.812861e-09 3.2088892e-08 -1.497724e-08 -2.8550236e-08 -516.63118 0 Loop time of 0.467522 on 1 procs for 608 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.629833383 -516.631176043 -516.631176043 Force two-norm initial, final = 0.574109 3.69386e-11 Force max component initial, final = 0.44935 2.55023e-11 Final line search alpha, max atom move = 1 2.55023e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37143 | 0.37143 | 0.37143 | 0.0 | 79.45 Neigh | 0.015543 | 0.015543 | 0.015543 | 0.0 | 3.32 Comm | 0.013488 | 0.013488 | 0.013488 | 0.0 | 2.89 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.13 Other | | 0.06634 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 560139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560139 -516.63113 -516.63113 -6.8305079 -8.8321308 -1.7250674 -9.9343256 -516.63113 0 560200 -516.63113 -516.63113 0.018767953 -0.16235401 0.19716425 0.021493623 -516.63113 0 560300 -516.63113 -516.63113 0.074890274 0.05383916 0.060549416 0.11028224 -516.63113 0 560400 -516.63113 -516.63113 0.006169938 0.023059329 -8.993807e-05 -0.004459577 -516.63113 0 560500 -516.63113 -516.63113 0.0048605318 -0.0028444743 -0.0032776318 0.020703701 -516.63113 0 560549 -516.63113 -516.63113 -0.0012792846 -0.0004555266 -0.0020419782 -0.001340349 -516.63113 0 Loop time of 0.224367 on 1 procs for 410 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.631126591 -516.631127093 -516.631127093 Force two-norm initial, final = 0.0110443 2.01367e-06 Force max component initial, final = 0.0078962 1.62304e-06 Final line search alpha, max atom move = 1 1.62304e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18396 | 0.18396 | 0.18396 | 0.0 | 81.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008738 | 0.008738 | 0.008738 | 0.0 | 3.89 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.20 Other | | 0.03115 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560549 -516.62857 -516.62857 -328.25186 -390.99703 -71.052891 -522.70566 -516.62857 0 560600 -516.62976 -516.62976 -4.4201869 -2.6323518 10.225271 -20.85348 -516.62976 0 560700 -516.62981 -516.62981 -0.44073251 -0.051488383 1.231444 -2.5021531 -516.62981 0 560800 -516.62981 -516.62981 -0.675249 -0.80621932 -0.56165461 -0.65787306 -516.62981 0 560898 -516.62981 -516.62981 -0.013102359 -0.045422274 0.11039491 -0.10427971 -516.62981 0 Loop time of 0.206361 on 1 procs for 349 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 = -516.628567397 -516.629808553 -516.629808553 Force two-norm initial, final = 0.539803 0.000126316 Force max component initial, final = 0.415465 8.77193e-05 Final line search alpha, max atom move = 1 8.77193e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16071 | 0.16071 | 0.16071 | 0.0 | 77.88 Neigh | 0.010016 | 0.010016 | 0.010016 | 0.0 | 4.85 Comm | 0.0083685 | 0.0083685 | 0.0083685 | 0.0 | 4.06 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.19 Other | | 0.02682 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 560898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560898 -516.6334 -516.6334 -413.75119 -439.18924 -51.483874 -750.58044 -516.6334 0 560900 -516.63351 -516.63351 -128.82706 -146.40931 -273.17282 33.100952 -516.63351 0 561000 -516.63621 -516.63621 23.357594 45.597092 9.6908004 14.784891 -516.63621 0 561100 -516.63625 -516.63625 1.3517096 1.1422958 1.3744802 1.5383527 -516.63625 0 561200 -516.63625 -516.63625 -0.089835577 -0.16965728 -0.086585733 -0.013263717 -516.63625 0 561300 -516.63625 -516.63625 -0.010025975 0.0057067078 -0.0070244305 -0.028760202 -516.63625 0 561400 -516.63625 -516.63625 -0.00013472664 4.8032249e-06 -0.00021778807 -0.00019119508 -516.63625 0 561417 -516.63625 -516.63625 6.6629666e-06 2.7570049e-05 9.0925457e-05 -9.8506606e-05 -516.63625 0 Loop time of 0.29966 on 1 procs for 519 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 = -516.633396881 -516.636245365 -516.636245365 Force two-norm initial, final = 0.721938 1.89768e-07 Force max component initial, final = 0.596431 7.82666e-08 Final line search alpha, max atom move = 1 7.82666e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22536 | 0.22536 | 0.22536 | 0.0 | 75.21 Neigh | 0.02272 | 0.02272 | 0.02272 | 0.0 | 7.58 Comm | 0.012969 | 0.012969 | 0.012969 | 0.0 | 4.33 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.04 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.17 Other | | 0.03796 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 561417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561417 -516.66031 -516.66031 -511.20988 -435.12588 -76.110688 -1022.3931 -516.66031 0 561500 -516.66555 -516.66555 0.93643596 1.8693117 -8.4717349 9.411731 -516.66555 0 561600 -516.6656 -516.6656 -1.6790392 -1.6672496 -3.6820271 0.31215917 -516.6656 0 561700 -516.6656 -516.6656 0.068928418 0.12220643 0.1845833 -0.10000448 -516.6656 0 561800 -516.6656 -516.6656 -0.0017477565 -0.010248923 -0.00093573616 0.0059413899 -516.6656 0 561900 -516.6656 -516.6656 0.0024600959 0.0095113228 -0.021430369 0.019299334 -516.6656 0 562000 -516.6656 -516.6656 0.00093932808 0.0012314207 0.0010662365 0.00052032707 -516.6656 0 562100 -516.6656 -516.6656 1.0224922e-05 -1.0158198e-06 4.9886525e-05 -1.8195941e-05 -516.6656 0 562200 -516.6656 -516.6656 7.9326359e-10 1.0294799e-08 -4.722307e-09 -3.1927016e-09 -516.6656 0 562300 -516.6656 -516.6656 2.095851e-08 2.0193373e-08 4.0875126e-08 1.8070313e-09 -516.6656 0 562350 -516.6656 -516.6656 -3.4714842e-09 -2.8482504e-09 -1.6734765e-09 -5.8927258e-09 -516.6656 0 Loop time of 0.560485 on 1 procs for 933 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.660311547 -516.665600195 -516.665600195 Force two-norm initial, final = 0.929025 6.02702e-12 Force max component initial, final = 0.812112 4.68009e-12 Final line search alpha, max atom move = 1 4.68009e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44859 | 0.44859 | 0.44859 | 0.0 | 80.04 Neigh | 0.023165 | 0.023165 | 0.023165 | 0.0 | 4.13 Comm | 0.021141 | 0.021141 | 0.021141 | 0.0 | 3.77 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.16 Other | | 0.06655 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562350 -516.71604 -516.71604 -426.90683 -158.48565 -157.78992 -964.4449 -516.71604 0 562400 -516.72015 -516.72015 22.563995 -14.831988 -128.44274 210.96671 -516.72015 0 562500 -516.72032 -516.72032 -4.1657699 -7.3890893 -0.56079598 -4.5474245 -516.72032 0 562600 -516.72032 -516.72032 -1.0172486 -1.5127993 -1.8675244 0.32857789 -516.72032 0 562700 -516.72032 -516.72032 -0.17267176 -0.29918992 -0.0022141857 -0.21661119 -516.72032 0 562800 -516.72032 -516.72032 0.076231726 0.086856342 0.068198601 0.073640235 -516.72032 0 562900 -516.72032 -516.72032 0.0010304137 0.0044369712 0.0028971385 -0.0042428687 -516.72032 0 562942 -516.72032 -516.72032 0.00091256678 0.0016663689 -0.0010756968 0.0021470283 -516.72032 0 Loop time of 0.352937 on 1 procs for 592 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.71603754 -516.720324618 -516.720324618 Force two-norm initial, final = 0.831059 2.82189e-06 Force max component initial, final = 0.765717 1.70452e-06 Final line search alpha, max atom move = 1 1.70452e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26994 | 0.26994 | 0.26994 | 0.0 | 76.48 Neigh | 0.022702 | 0.022702 | 0.022702 | 0.0 | 6.43 Comm | 0.014112 | 0.014112 | 0.014112 | 0.0 | 4.00 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.16 Other | | 0.04551 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 562942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562942 -516.78401 -516.78401 -312.028 124.59781 -250.68669 -809.99514 -516.78401 0 563000 -516.78671 -516.78671 71.805669 110.1773 24.651482 80.588226 -516.78671 0 563100 -516.78683 -516.78683 -11.338477 0.14521615 -25.219286 -8.9413598 -516.78683 0 563200 -516.78684 -516.78684 -0.71832547 -0.057109875 -0.96631453 -1.131552 -516.78684 0 563300 -516.78684 -516.78684 0.063272449 0.0465317 0.071212003 0.072073644 -516.78684 0 563400 -516.78684 -516.78684 -0.00010378967 -0.00015007036 -0.00013077345 -3.0525208e-05 -516.78684 0 563500 -516.78684 -516.78684 -1.7036813e-06 -1.7531848e-06 -1.9114241e-06 -1.446435e-06 -516.78684 0 563562 -516.78684 -516.78684 -4.0067047e-08 -2.8116151e-07 5.8596324e-09 1.5510074e-07 -516.78684 0 Loop time of 0.355611 on 1 procs for 620 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 = -516.784012935 -516.786839666 -516.786839666 Force two-norm initial, final = 0.716093 2.61991e-10 Force max component initial, final = 0.64285 2.23063e-10 Final line search alpha, max atom move = 1 2.23063e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27946 | 0.27946 | 0.27946 | 0.0 | 78.59 Neigh | 0.016346 | 0.016346 | 0.016346 | 0.0 | 4.60 Comm | 0.014488 | 0.014488 | 0.014488 | 0.0 | 4.07 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.18 Other | | 0.04456 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 563562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563562 -516.85046 -516.85046 -220.42944 314.79935 -336.77029 -639.31738 -516.85046 0 563600 -516.85205 -516.85205 4.3831401 7.5157685 5.457766 0.17588584 -516.85205 0 563700 -516.85217 -516.85217 -2.5971198 2.0688255 -5.8751832 -3.9850017 -516.85217 0 563800 -516.85218 -516.85218 -0.48123364 -0.62235577 0.17676747 -0.99811261 -516.85218 0 563900 -516.85218 -516.85218 -0.4377056 -0.43340301 -0.77764829 -0.10206549 -516.85218 0 564000 -516.85218 -516.85218 -0.10809341 -0.12051398 -0.13091522 -0.072851047 -516.85218 0 564100 -516.85218 -516.85218 -0.090770951 -0.027186023 -0.1604096 -0.084717236 -516.85218 0 564200 -516.85218 -516.85218 -0.00045244926 -0.0011852924 0.00067027917 -0.00084233453 -516.85218 0 564300 -516.85218 -516.85218 0.00015782402 0.00016214268 0.00012595366 0.00018537573 -516.85218 0 564328 -516.85218 -516.85218 -2.0420201e-06 -1.535508e-06 -2.6591346e-06 -1.9314176e-06 -516.85218 0 Loop time of 0.428149 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 = -516.850461361 -516.852176181 -516.852176181 Force two-norm initial, final = 0.64952 9.2322e-09 Force max component initial, final = 0.507254 2.10974e-09 Final line search alpha, max atom move = 1 2.10974e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33866 | 0.33866 | 0.33866 | 0.0 | 79.10 Neigh | 0.018624 | 0.018624 | 0.018624 | 0.0 | 4.35 Comm | 0.017441 | 0.017441 | 0.017441 | 0.0 | 4.07 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.16 Other | | 0.05257 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 564328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564328 -516.90373 -516.90373 -108.42782 437.4592 -350.49183 -412.25084 -516.90373 0 564400 -516.90446 -516.90446 10.550051 -2.5576307 21.022063 13.18572 -516.90446 0 564500 -516.90447 -516.90447 -0.61550479 -0.81115272 -0.39676081 -0.63860083 -516.90447 0 564600 -516.90447 -516.90447 -0.027575829 -0.045488946 -0.022945894 -0.014292648 -516.90447 0 564700 -516.90447 -516.90447 -0.0094178646 -0.012519823 -0.0099997326 -0.0057340385 -516.90447 0 564800 -516.90447 -516.90447 -2.5137063e-07 4.5194449e-06 -6.650022e-06 1.3764652e-06 -516.90447 0 564827 -516.90447 -516.90447 1.9400306e-06 -3.8815549e-06 -1.2084674e-06 1.0910114e-05 -516.90447 0 Loop time of 0.359504 on 1 procs for 499 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.903731519 -516.904467724 -516.904467724 Force two-norm initial, final = 0.563424 9.3564e-09 Force max component initial, final = 0.347027 8.65522e-09 Final line search alpha, max atom move = 1 8.65522e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30475 | 0.30475 | 0.30475 | 0.0 | 84.77 Neigh | 0.0069828 | 0.0069828 | 0.0069828 | 0.0 | 1.94 Comm | 0.010864 | 0.010864 | 0.010864 | 0.0 | 3.02 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.15 Other | | 0.0363 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 564827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564827 -516.93186 -516.93186 84.632683 676.47184 -332.17632 -90.397471 -516.93186 0 564900 -516.93199 -516.93199 0.15701756 3.7210561 0.18302663 -3.43303 -516.93199 0 565000 -516.93199 -516.93199 0.090603596 0.10698071 0.1276828 0.037147272 -516.93199 0 565100 -516.93199 -516.93199 0.017185854 0.030190601 0.013987424 0.0073795369 -516.93199 0 565127 -516.93199 -516.93199 0.0033693495 0.0030397315 0.0054685977 0.0015997192 -516.93199 0 Loop time of 0.187322 on 1 procs for 300 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.931857308 -516.931994958 -516.931994958 Force two-norm initial, final = 0.602608 5.90593e-06 Force max component initial, final = 0.536579 4.33871e-06 Final line search alpha, max atom move = 1 4.33871e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15378 | 0.15378 | 0.15378 | 0.0 | 82.09 Neigh | 0.004885 | 0.004885 | 0.004885 | 0.0 | 2.61 Comm | 0.0066724 | 0.0066724 | 0.0066724 | 0.0 | 3.56 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.17 Other | | 0.02162 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 565127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565127 -516.92432 -516.92432 168.37061 644.65451 -323.7705 184.22781 -516.92432 0 565200 -516.92453 -516.92453 -2.599737 -5.7146768 4.1740568 -6.2585911 -516.92453 0 565300 -516.92453 -516.92453 0.020552478 0.11905819 0.65299436 -0.71039511 -516.92453 0 565400 -516.92453 -516.92453 -0.11580995 0.012964374 -0.11992453 -0.24046969 -516.92453 0 565500 -516.92453 -516.92453 0.0068538925 -0.013875201 0.01826092 0.016175958 -516.92453 0 565600 -516.92453 -516.92453 -3.1423063e-07 1.0900499e-05 3.2160118e-05 -4.4003309e-05 -516.92453 0 565700 -516.92453 -516.92453 7.6610777e-08 7.4528556e-08 8.3031649e-09 1.4700061e-07 -516.92453 0 565729 -516.92453 -516.92453 -2.7563875e-09 9.0196423e-11 -2.6762496e-09 -5.6831094e-09 -516.92453 0 Loop time of 0.339236 on 1 procs for 602 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 = -516.924320117 -516.924532885 -516.924532885 Force two-norm initial, final = 0.592646 6.88974e-12 Force max component initial, final = 0.51136 4.50829e-12 Final line search alpha, max atom move = 1 4.50829e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27418 | 0.27418 | 0.27418 | 0.0 | 80.82 Neigh | 0.0086129 | 0.0086129 | 0.0086129 | 0.0 | 2.54 Comm | 0.01294 | 0.01294 | 0.01294 | 0.0 | 3.81 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.17 Other | | 0.04281 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 565729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565729 -516.88351 -516.88351 272.38342 552.07799 -220.49934 485.57161 -516.88351 0 565800 -516.88446 -516.88446 -22.924851 -27.966623 -4.7978642 -36.010065 -516.88446 0 565900 -516.88448 -516.88448 1.9750072 4.1669027 1.9573086 -0.19918973 -516.88448 0 566000 -516.88448 -516.88448 1.0935069 -1.604762 2.3369356 2.548347 -516.88448 0 566100 -516.88448 -516.88448 0.25012728 0.33182988 0.12271497 0.29583698 -516.88448 0 566200 -516.88448 -516.88448 0.062927738 0.17830566 0.10248445 -0.0920069 -516.88448 0 566300 -516.88448 -516.88448 0.0066232495 0.0022803692 0.021974793 -0.0043854141 -516.88448 0 566400 -516.88448 -516.88448 0.014676843 0.011353852 0.028645151 0.0040315252 -516.88448 0 566500 -516.88448 -516.88448 -0.00082336687 0.002003337 -0.00072539732 -0.0037480403 -516.88448 0 566600 -516.88448 -516.88448 -1.2663805e-06 -1.2577916e-06 -1.2864902e-06 -1.2548596e-06 -516.88448 0 566700 -516.88448 -516.88448 -4.2033701e-08 7.1226581e-09 -2.9277312e-07 1.5954936e-07 -516.88448 0 566770 -516.88448 -516.88448 -1.1524348e-09 1.1671158e-09 -7.5762247e-09 2.9518045e-09 -516.88448 0 Loop time of 0.693766 on 1 procs for 1041 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.883511243 -516.88448454 -516.88448454 Force two-norm initial, final = 0.623028 6.72712e-12 Force max component initial, final = 0.43797 6.01235e-12 Final line search alpha, max atom move = 1 6.01235e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54003 | 0.54003 | 0.54003 | 0.0 | 77.84 Neigh | 0.018526 | 0.018526 | 0.018526 | 0.0 | 2.67 Comm | 0.024347 | 0.024347 | 0.024347 | 0.0 | 3.51 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.16 Other | | 0.1096 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 566770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566770 -516.82002 -516.82002 513.31556 710.12918 -52.978305 882.79581 -516.82002 0 566800 -516.82293 -516.82293 4.6203624 -9.4706376 33.334579 -10.002854 -516.82293 0 566900 -516.82324 -516.82324 0.78072113 -3.7073649 6.1595878 -0.11005951 -516.82324 0 567000 -516.82325 -516.82325 0.70193959 0.77163377 -1.56963 2.903815 -516.82325 0 567100 -516.82325 -516.82325 0.17177211 -0.095926619 0.50225884 0.1089841 -516.82325 0 567200 -516.82325 -516.82325 0.021397959 0.026505912 0.020664362 0.017023602 -516.82325 0 567300 -516.82325 -516.82325 -0.0054040871 -0.0054891296 -0.011763965 0.0010408327 -516.82325 0 567400 -516.82325 -516.82325 0.00015332349 0.00096658325 0.00023089549 -0.00073750828 -516.82325 0 567500 -516.82325 -516.82325 -8.6044276e-07 -3.0225482e-05 2.8557943e-05 -9.1378894e-07 -516.82325 0 567577 -516.82325 -516.82325 -1.1344903e-08 -8.5778056e-09 -1.7892521e-08 -7.5643828e-09 -516.82325 0 Loop time of 0.556623 on 1 procs for 807 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.820021979 -516.82324595 -516.82324595 Force two-norm initial, final = 0.931596 2.78929e-11 Force max component initial, final = 0.700465 1.42039e-11 Final line search alpha, max atom move = 1 1.42039e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42156 | 0.42156 | 0.42156 | 0.0 | 75.74 Neigh | 0.049199 | 0.049199 | 0.049199 | 0.0 | 8.84 Comm | 0.025755 | 0.025755 | 0.025755 | 0.0 | 4.63 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.14 Other | | 0.05915 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567577 -516.74914 -516.74914 586.16263 603.70125 17.450111 1137.3365 -516.74914 0 567600 -516.75412 -516.75412 -184.2134 -124.15595 -146.18665 -282.2976 -516.75412 0 567700 -516.75484 -516.75484 -8.9454898 17.923964 -25.717202 -19.043231 -516.75484 0 567800 -516.75484 -516.75484 -0.50131809 -1.6770122 -3.0155421 3.1886001 -516.75484 0 567900 -516.75484 -516.75484 -0.47506986 -1.7042982 0.18506856 0.094020044 -516.75484 0 568000 -516.75484 -516.75484 0.36245344 0.74128067 0.16794384 0.17813581 -516.75484 0 568100 -516.75484 -516.75484 0.15543266 0.29285111 0.20840488 -0.034958012 -516.75484 0 568200 -516.75484 -516.75484 0.32455628 0.087352623 0.12907567 0.75724054 -516.75484 0 568300 -516.75484 -516.75484 -0.52957451 -0.48213178 -0.60933745 -0.4972543 -516.75484 0 568400 -516.75484 -516.75484 -0.11941825 0.026802272 -0.20079196 -0.18426508 -516.75484 0 568446 -516.75484 -516.75484 -0.0070022904 0.013765711 -0.065460421 0.030687839 -516.75484 0 Loop time of 0.606171 on 1 procs for 869 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.749139425 -516.754841122 -516.754841122 Force two-norm initial, final = 1.06897 5.87779e-05 Force max component initial, final = 0.902767 5.19883e-05 Final line search alpha, max atom move = 1 5.19883e-05 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4791 | 0.4791 | 0.4791 | 0.0 | 79.04 Neigh | 0.022101 | 0.022101 | 0.022101 | 0.0 | 3.65 Comm | 0.020265 | 0.020265 | 0.020265 | 0.0 | 3.34 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.14 Other | | 0.08372 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 568446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568446 -516.68678 -516.68678 408.08575 94.240298 19.521324 1110.4956 -516.68678 0 568500 -516.69207 -516.69207 -21.126926 -58.637136 -58.464787 53.721146 -516.69207 0 568600 -516.69226 -516.69226 -0.65169797 0.89329938 -1.9163144 -0.93207889 -516.69226 0 568700 -516.69226 -516.69226 1.5687281 2.437787 2.9529133 -0.68451592 -516.69226 0 568800 -516.69226 -516.69226 -0.4796219 -0.26886866 -0.55129384 -0.61870322 -516.69226 0 568900 -516.69226 -516.69226 -0.17747186 -0.23267758 0.35014326 -0.64988127 -516.69226 0 569000 -516.69226 -516.69226 -0.063805626 -0.26002854 0.14813186 -0.0795202 -516.69226 0 569100 -516.69226 -516.69226 -0.0083012408 -0.011229044 -0.0028466061 -0.010828072 -516.69226 0 569103 -516.69226 -516.69226 0.021098358 0.033690741 0.019451929 0.010152403 -516.69226 0 Loop time of 0.375214 on 1 procs for 657 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.686776549 -516.692258408 -516.692258408 Force two-norm initial, final = 0.938918 3.21893e-05 Force max component initial, final = 0.881883 2.67641e-05 Final line search alpha, max atom move = 1 2.67641e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28851 | 0.28851 | 0.28851 | 0.0 | 76.89 Neigh | 0.023821 | 0.023821 | 0.023821 | 0.0 | 6.35 Comm | 0.015542 | 0.015542 | 0.015542 | 0.0 | 4.14 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.17 Other | | 0.04659 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 569103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569103 -516.63392 -516.63392 111.0079 -461.2579 -94.319383 888.60097 -516.63392 0 569200 -516.63756 -516.63756 -19.183285 -58.34363 35.078628 -34.284853 -516.63756 0 569300 -516.63759 -516.63759 -0.65516845 2.6313409 -3.4630309 -1.1338154 -516.63759 0 569400 -516.63759 -516.63759 -0.20224688 -0.055736439 -0.36338633 -0.18761788 -516.63759 0 569477 -516.63759 -516.63759 0.00050889775 -0.00098724995 0.0011839897 0.0013299536 -516.63759 0 Loop time of 0.217935 on 1 procs for 374 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 = -516.633917406 -516.637589759 -516.637589759 Force two-norm initial, final = 0.838593 1.51851e-05 Force max component initial, final = 0.705929 4.29959e-06 Final line search alpha, max atom move = 1 4.29959e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16068 | 0.16068 | 0.16068 | 0.0 | 73.73 Neigh | 0.022173 | 0.022173 | 0.022173 | 0.0 | 10.17 Comm | 0.0093377 | 0.0093377 | 0.0093377 | 0.0 | 4.28 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.17 Other | | 0.02533 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 569477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569477 -516.5881 -516.5881 -37.904811 -806.1743 -128.77215 821.23202 -516.5881 0 569500 -516.59089 -516.59089 -159.44829 -261.08001 -46.524714 -170.74015 -516.59089 0 569600 -516.59122 -516.59122 -3.0002745 -4.3233284 -2.685295 -1.9922 -516.59122 0 569700 -516.59122 -516.59122 -0.43281661 -0.011744658 -0.70086128 -0.58584388 -516.59122 0 569800 -516.59122 -516.59122 -0.24015047 -0.35322725 -0.18321221 -0.18401195 -516.59122 0 569854 -516.59122 -516.59122 -0.0001609186 0.00042341761 8.3786359e-05 -0.00098995977 -516.59122 0 Loop time of 0.247692 on 1 procs for 377 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.588099395 -516.591223901 -516.591223901 Force two-norm initial, final = 0.947806 2.91384e-06 Force max component initial, final = 0.652533 7.86395e-07 Final line search alpha, max atom move = 1 7.86395e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18143 | 0.18143 | 0.18143 | 0.0 | 73.25 Neigh | 0.018724 | 0.018724 | 0.018724 | 0.0 | 7.56 Comm | 0.022137 | 0.022137 | 0.022137 | 0.0 | 8.94 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.14 Other | | 0.02499 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 569854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569854 -516.54957 -516.54957 -133.12266 -1063.2553 -132.28952 796.17686 -516.54957 0 569900 -516.55229 -516.55229 -63.058332 -42.33397 -102.78011 -44.060917 -516.55229 0 570000 -516.55241 -516.55241 -6.5867666 1.6631347 -12.291818 -9.1316168 -516.55241 0 570100 -516.55242 -516.55242 -1.9543205 -5.8208252 1.1459954 -1.1881316 -516.55242 0 570200 -516.55242 -516.55242 0.62132223 1.1975588 0.018716028 0.64769184 -516.55242 0 570300 -516.55242 -516.55242 0.0083775208 0.0066283816 0.029677137 -0.011172956 -516.55242 0 570400 -516.55242 -516.55242 0.00036170536 0.0010950181 -0.0023314683 0.0023215662 -516.55242 0 570454 -516.55242 -516.55242 0.00075768997 0.0011001418 0.00015559672 0.0010173314 -516.55242 0 Loop time of 0.367393 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 = -516.549569254 -516.552417669 -516.552417669 Force two-norm initial, final = 1.08106 1.2074e-06 Force max component initial, final = 0.844933 8.74625e-07 Final line search alpha, max atom move = 1 8.74625e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29194 | 0.29194 | 0.29194 | 0.0 | 79.46 Neigh | 0.016721 | 0.016721 | 0.016721 | 0.0 | 4.55 Comm | 0.014065 | 0.014065 | 0.014065 | 0.0 | 3.83 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.17 Other | | 0.04392 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 570454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570454 -516.53575 -516.53575 -80.423208 26.60956 -390.21326 122.33408 -516.53575 0 570500 -516.53584 -516.53584 -3.3174512 -3.3707942 -4.5342823 -2.0472771 -516.53584 0 570600 -516.53584 -516.53584 0.11875752 0.1029615 -0.11195379 0.36526485 -516.53584 0 570700 -516.53584 -516.53584 -0.22310598 -0.25245085 -0.27633231 -0.14053478 -516.53584 0 570800 -516.53584 -516.53584 0.037154274 0.071723493 0.059955306 -0.020215979 -516.53584 0 570900 -516.53584 -516.53584 7.5855378e-05 -0.00017612812 0.0002899387 0.00011375556 -516.53584 0 571000 -516.53584 -516.53584 0.00010391103 0.00014319608 7.6904841e-05 9.1632167e-05 -516.53584 0 571100 -516.53584 -516.53584 -2.2754682e-08 1.6517148e-08 5.0710445e-08 -1.3549164e-07 -516.53584 0 571117 -516.53584 -516.53584 8.2263279e-08 8.5213374e-08 9.6832519e-08 6.4743946e-08 -516.53584 0 Loop time of 0.430292 on 1 procs for 663 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.53574775 -516.535841839 -516.535841839 Force two-norm initial, final = 0.327277 1.30084e-10 Force max component initial, final = 0.310109 7.69645e-11 Final line search alpha, max atom move = 1 7.69645e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36336 | 0.36336 | 0.36336 | 0.0 | 84.44 Neigh | 0.0053339 | 0.0053339 | 0.0053339 | 0.0 | 1.24 Comm | 0.013928 | 0.013928 | 0.013928 | 0.0 | 3.24 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.16 Other | | 0.04685 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571117 -516.51324 -516.51324 -7.3269212 -823.11653 -141.89826 943.03402 -516.51324 0 571200 -516.51719 -516.51719 -145.55558 -144.45987 -82.701945 -209.50492 -516.51719 0 571300 -516.51727 -516.51727 -0.83694571 -1.3928813 0.028840501 -1.1467964 -516.51727 0 571400 -516.51727 -516.51727 0.16336201 -0.3902326 1.2294577 -0.34913908 -516.51727 0 571500 -516.51727 -516.51727 -0.067615643 0.060129636 -0.17569469 -0.087281874 -516.51727 0 571591 -516.51727 -516.51727 -0.0060368401 -0.0031326627 -0.0086668811 -0.0063109763 -516.51727 0 Loop time of 0.296418 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.513239144 -516.517274112 -516.517274112 Force two-norm initial, final = 1.03027 9.26315e-06 Force max component initial, final = 0.749435 6.889e-06 Final line search alpha, max atom move = 1 6.889e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22013 | 0.22013 | 0.22013 | 0.0 | 74.26 Neigh | 0.030827 | 0.030827 | 0.030827 | 0.0 | 10.40 Comm | 0.012203 | 0.012203 | 0.012203 | 0.0 | 4.12 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.15 Other | | 0.03274 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 571591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571591 -516.51921 -516.51921 -75.711684 -682.61944 -228.2087 683.69309 -516.51921 0 571600 -516.52045 -516.52045 41.034679 42.716256 5.4765494 74.91123 -516.52045 0 571700 -516.52103 -516.52103 3.1374904 -10.156385 0.67261804 18.896238 -516.52103 0 571800 -516.52104 -516.52104 0.49165837 0.65632975 -0.10546746 0.92411283 -516.52104 0 571900 -516.52104 -516.52104 0.094890395 0.56368381 0.22529694 -0.50430957 -516.52104 0 572000 -516.52104 -516.52104 -0.34409921 -0.30784998 -0.043022036 -0.6814256 -516.52104 0 572100 -516.52104 -516.52104 -0.060868274 0.016442737 -0.088857677 -0.11018988 -516.52104 0 572200 -516.52104 -516.52104 -0.14719532 -0.1668523 -0.00061511858 -0.27411855 -516.52104 0 572300 -516.52104 -516.52104 -0.075769898 -0.087699342 -0.08059106 -0.059019292 -516.52104 0 572400 -516.52104 -516.52104 0.00031293669 0.0001599788 0.0011933327 -0.00041450142 -516.52104 0 572500 -516.52104 -516.52104 0.00027224213 0.0011512523 -0.00045124992 0.00011672401 -516.52104 0 572600 -516.52104 -516.52104 -1.6817987e-05 -4.3628792e-05 6.9306728e-06 -1.3755843e-05 -516.52104 0 Loop time of 0.601333 on 1 procs for 1009 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.519211363 -516.521037262 -516.521037262 Force two-norm initial, final = 0.808616 5.03277e-08 Force max component initial, final = 0.543446 3.46883e-08 Final line search alpha, max atom move = 1 3.46883e-08 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48181 | 0.48181 | 0.48181 | 0.0 | 80.12 Neigh | 0.023183 | 0.023183 | 0.023183 | 0.0 | 3.86 Comm | 0.022857 | 0.022857 | 0.022857 | 0.0 | 3.80 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.03 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.16 Other | | 0.07231 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572600 -516.53778 -516.53778 -119.1888 -581.22255 -231.16585 454.822 -516.53778 0 572700 -516.53855 -516.53855 -0.17902315 -2.3161991 0.71465906 1.0644706 -516.53855 0 572800 -516.53855 -516.53855 -0.50992368 -0.73277864 -0.63517577 -0.16181662 -516.53855 0 572900 -516.53855 -516.53855 0.030079959 0.06737982 0.031596949 -0.0087368918 -516.53855 0 573000 -516.53855 -516.53855 7.5763273e-05 0.00014448399 -1.0256338e-05 9.3062164e-05 -516.53855 0 573100 -516.53855 -516.53855 1.5212474e-08 2.6282078e-07 8.3167215e-08 -3.0035057e-07 -516.53855 0 573126 -516.53855 -516.53855 2.4380997e-08 2.321443e-08 2.7409926e-08 2.2518634e-08 -516.53855 0 Loop time of 0.317185 on 1 procs for 526 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 = -516.537778255 -516.538550684 -516.538550684 Force two-norm initial, final = 0.62617 4.37164e-11 Force max component initial, final = 0.462022 2.1789e-11 Final line search alpha, max atom move = 1 2.1789e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24731 | 0.24731 | 0.24731 | 0.0 | 77.97 Neigh | 0.017854 | 0.017854 | 0.017854 | 0.0 | 5.63 Comm | 0.012779 | 0.012779 | 0.012779 | 0.0 | 4.03 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.03 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.16 Other | | 0.03865 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 573126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573126 -516.5635 -516.5635 -121.25658 -471.29157 -197.08659 304.60842 -516.5635 0 573200 -516.56383 -516.56383 -13.085291 -1.8959416 -23.369449 -13.990481 -516.56383 0 573300 -516.56384 -516.56384 -3.0948187 -5.8006063 -1.101743 -2.3821069 -516.56384 0 573400 -516.56384 -516.56384 -0.12585315 -0.13180454 -0.29890988 0.053154974 -516.56384 0 573464 -516.56384 -516.56384 -0.00097845412 0.04690497 -0.067160797 0.017320465 -516.56384 0 Loop time of 0.212507 on 1 procs for 338 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 = -516.563502038 -516.563839854 -516.563839854 Force two-norm initial, final = 0.479666 6.76831e-05 Force max component initial, final = 0.374632 5.33857e-05 Final line search alpha, max atom move = 1 5.33857e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15422 | 0.15422 | 0.15422 | 0.0 | 72.57 Neigh | 0.017068 | 0.017068 | 0.017068 | 0.0 | 8.03 Comm | 0.0085683 | 0.0085683 | 0.0085683 | 0.0 | 4.03 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.15 Other | | 0.03228 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 573464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573464 -516.59096 -516.59096 -158.22677 -416.08018 -175.16644 116.56633 -516.59096 0 573500 -516.59103 -516.59103 -0.48210572 3.7963566 -12.460288 7.2176143 -516.59103 0 573600 -516.59103 -516.59103 2.27792 3.8280115 -0.016899683 3.0226482 -516.59103 0 573700 -516.59103 -516.59103 -0.24379692 0.030585541 0.2516286 -1.0136049 -516.59103 0 573800 -516.59103 -516.59103 -0.073657844 0.12206193 -0.39358022 0.050544765 -516.59103 0 573816 -516.59103 -516.59103 -0.050775586 -0.11318367 -0.013884242 -0.025258843 -516.59103 0 Loop time of 0.20675 on 1 procs for 352 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.59096401 -516.591033682 -516.591033682 Force two-norm initial, final = 0.372148 0.000138743 Force max component initial, final = 0.330731 8.99714e-05 Final line search alpha, max atom move = 1 8.99714e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16707 | 0.16707 | 0.16707 | 0.0 | 80.81 Neigh | 0.0039127 | 0.0039127 | 0.0039127 | 0.0 | 1.89 Comm | 0.0072474 | 0.0072474 | 0.0072474 | 0.0 | 3.51 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.04 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.17 Other | | 0.02809 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 573816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573816 -516.61356 -516.61356 -216.72239 -408.02163 -156.74733 -85.398199 -516.61356 0 573900 -516.6136 -516.6136 -2.1608135 -4.4331076 -0.52233278 -1.5270003 -516.6136 0 574000 -516.6136 -516.6136 -0.33425421 -0.72220971 0.27938586 -0.55993877 -516.6136 0 574100 -516.6136 -516.6136 -0.0057789105 0.081200348 -0.14977767 0.051240588 -516.6136 0 574200 -516.6136 -516.6136 0.0067683006 -0.028241852 0.038086417 0.010460337 -516.6136 0 574300 -516.6136 -516.6136 -9.1648371e-05 6.0170478e-05 0.00095135378 -0.0012864694 -516.6136 0 574322 -516.6136 -516.6136 -4.2312449e-05 0.00022224075 -9.6404115e-05 -0.00025277399 -516.6136 0 Loop time of 0.281963 on 1 procs for 506 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.613564504 -516.613598917 -516.613598917 Force two-norm initial, final = 0.354388 3.00468e-07 Force max component initial, final = 0.324301 2.00882e-07 Final line search alpha, max atom move = 1 2.00882e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23279 | 0.23279 | 0.23279 | 0.0 | 82.56 Neigh | 0.0037317 | 0.0037317 | 0.0037317 | 0.0 | 1.32 Comm | 0.01055 | 0.01055 | 0.01055 | 0.0 | 3.74 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.18 Other | | 0.0343 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 574322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574322 -516.62674 -516.62674 -165.57403 -289.76045 -103.90591 -103.05575 -516.62674 0 574400 -516.62677 -516.62677 4.5898173 1.8638751 7.8637233 4.0418534 -516.62677 0 574500 -516.62677 -516.62677 -0.29286089 -0.43273163 -0.26483547 -0.18101557 -516.62677 0 574600 -516.62677 -516.62677 -0.08045278 -0.15051145 -0.042996592 -0.047850295 -516.62677 0 574609 -516.62677 -516.62677 0.074161395 0.084881003 0.022892349 0.11471083 -516.62677 0 Loop time of 0.158371 on 1 procs for 287 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 = -516.626740639 -516.626774249 -516.626774249 Force two-norm initial, final = 0.258986 0.000128206 Force max component initial, final = 0.230279 9.11552e-05 Final line search alpha, max atom move = 1 9.11552e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12786 | 0.12786 | 0.12786 | 0.0 | 80.73 Neigh | 0.0043514 | 0.0043514 | 0.0043514 | 0.0 | 2.75 Comm | 0.0061092 | 0.0061092 | 0.0061092 | 0.0 | 3.86 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.17 Other | | 0.01974 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574609 -516.63076 -516.63076 -49.446447 -90.17785 -32.453365 -25.708125 -516.63076 0 574700 -516.63076 -516.63076 -0.00019743961 0.0058585565 0.0057193906 -0.012170266 -516.63076 0 574800 -516.63076 -516.63076 -3.4267736e-07 2.1007343e-05 6.3805797e-06 -2.8415955e-05 -516.63076 0 574881 -516.63076 -516.63076 3.8107305e-08 2.9272256e-07 -5.910412e-07 4.1264055e-07 -516.63076 0 Loop time of 0.141735 on 1 procs for 272 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 = -516.630760807 -516.630763202 -516.630763202 Force two-norm initial, final = 0.0790423 8.08268e-10 Force max component initial, final = 0.07166 4.6966e-10 Final line search alpha, max atom move = 1 4.6966e-10 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11808 | 0.11808 | 0.11808 | 0.0 | 83.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052288 | 0.0052288 | 0.0052288 | 0.0 | 3.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.19 Other | | 0.01813 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574881 -516.62635 -516.62635 54.997483 99.983338 35.90822 29.100892 -516.62635 0 574900 -516.62636 -516.62636 -5.4213426 -10.437726 -1.5150863 -4.3112154 -516.62636 0 575000 -516.62636 -516.62636 0.31933701 0.52260684 0.23517063 0.20023358 -516.62636 0 575100 -516.62636 -516.62636 -0.010499448 0.019436361 -0.02524475 -0.025689954 -516.62636 0 575200 -516.62636 -516.62636 -0.0041532955 0.0088984774 -0.0073027867 -0.014055577 -516.62636 0 575300 -516.62636 -516.62636 0.0001819028 -5.2228322e-05 -8.6792426e-05 0.00068472915 -516.62636 0 575400 -516.62636 -516.62636 3.3745744e-09 4.2231063e-08 -4.3183619e-08 1.1076279e-08 -516.62636 0 575431 -516.62636 -516.62636 1.4304717e-09 1.1064234e-08 -1.6172743e-09 -5.1555444e-09 -516.62636 0 Loop time of 0.381716 on 1 procs for 550 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 = -516.626352685 -516.62635567 -516.62635567 Force two-norm initial, final = 0.0877481 1.01018e-11 Force max component initial, final = 0.0794498 8.79197e-12 Final line search alpha, max atom move = 1 8.79197e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33094 | 0.33094 | 0.33094 | 0.0 | 86.70 Neigh | 0.0016577 | 0.0016577 | 0.0016577 | 0.0 | 0.43 Comm | 0.010989 | 0.010989 | 0.010989 | 0.0 | 2.88 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.14 Other | | 0.03749 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 575431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575431 -516.61267 -516.61267 171.35853 299.71931 107.4592 106.89707 -516.61267 0 575500 -516.6127 -516.6127 4.1010921 0.057449857 6.4560969 5.7897297 -516.6127 0 575600 -516.6127 -516.6127 -0.22780769 -0.19478682 -0.20289413 -0.28574213 -516.6127 0 575700 -516.6127 -516.6127 0.094079489 0.2174915 0.13503879 -0.070291819 -516.6127 0 575746 -516.6127 -516.6127 0.028500273 0.024052007 0.01778255 0.043666261 -516.6127 0 Loop time of 0.176792 on 1 procs for 315 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.612667807 -516.612703927 -516.612703927 Force two-norm initial, final = 0.267944 5.19457e-05 Force max component initial, final = 0.238173 3.47027e-05 Final line search alpha, max atom move = 1 3.47027e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14421 | 0.14421 | 0.14421 | 0.0 | 81.57 Neigh | 0.0027142 | 0.0027142 | 0.0027142 | 0.0 | 1.54 Comm | 0.0068338 | 0.0068338 | 0.0068338 | 0.0 | 3.87 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.06 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.18 Other | | 0.02262 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575746 -516.58973 -516.58973 211.87856 405.77591 157.24571 72.614044 -516.58973 0 575800 -516.58976 -516.58976 -0.20297575 0.57478722 -1.2233927 0.039678206 -516.58976 0 575900 -516.58976 -516.58976 0.013563239 0.023283255 0.013940824 0.0034656388 -516.58976 0 576000 -516.58976 -516.58976 0.00065179434 -0.0009349947 0.0016714197 0.001218958 -516.58976 0 576100 -516.58976 -516.58976 -3.2905389e-06 3.3305818e-05 5.5639153e-05 -9.8816587e-05 -516.58976 0 576200 -516.58976 -516.58976 -1.1756499e-07 -1.0096236e-07 -1.4269925e-07 -1.0903334e-07 -516.58976 0 576264 -516.58976 -516.58976 1.4201136e-08 5.1099049e-09 2.1303964e-08 1.6189538e-08 -516.58976 0 Loop time of 0.306185 on 1 procs for 518 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.589728854 -516.589759401 -516.589759401 Force two-norm initial, final = 0.350904 2.30278e-11 Force max component initial, final = 0.322481 1.69326e-11 Final line search alpha, max atom move = 1 1.69326e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25306 | 0.25306 | 0.25306 | 0.0 | 82.65 Neigh | 0.0025132 | 0.0025132 | 0.0025132 | 0.0 | 0.82 Comm | 0.011328 | 0.011328 | 0.011328 | 0.0 | 3.70 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.18 Other | | 0.03862 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 576264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576264 -516.56243 -516.56243 161.3301 421.86922 177.58363 -115.46254 -516.56243 0 576300 -516.5625 -516.5625 -0.6364923 -0.98202655 -1.6054258 0.67797548 -516.5625 0 576400 -516.56251 -516.56251 -0.018885591 -0.048123993 0.067571895 -0.076104676 -516.56251 0 576500 -516.56251 -516.56251 0.033201822 0.018982512 0.043333109 0.037289844 -516.56251 0 576600 -516.56251 -516.56251 -0.0017156928 -0.0016054282 -0.0019231695 -0.0016184806 -516.56251 0 576700 -516.56251 -516.56251 1.0785021e-07 -9.57268e-07 -1.5868217e-06 2.8676404e-06 -516.56251 0 576729 -516.56251 -516.56251 1.224733e-08 2.4300589e-08 2.1232117e-08 -8.7907154e-09 -516.56251 0 Loop time of 0.275382 on 1 procs for 465 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 = -516.562431497 -516.562505033 -516.562505033 Force two-norm initial, final = 0.376695 4.28078e-11 Force max component initial, final = 0.335309 1.93135e-11 Final line search alpha, max atom move = 1 1.93135e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22615 | 0.22615 | 0.22615 | 0.0 | 82.12 Neigh | 0.0034325 | 0.0034325 | 0.0034325 | 0.0 | 1.25 Comm | 0.0103 | 0.0103 | 0.0103 | 0.0 | 3.74 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.17 Other | | 0.03494 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 576729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576729 -516.53714 -516.53714 134.91463 485.70432 202.40658 -283.36702 -516.53714 0 576800 -516.53746 -516.53746 -4.3824209 -4.5706644 -5.9829799 -2.5936182 -516.53746 0 576900 -516.53746 -516.53746 0.80952226 0.577309 0.89940704 0.95185075 -516.53746 0 577000 -516.53746 -516.53746 0.039495944 0.046082427 0.0084880189 0.063917386 -516.53746 0 577100 -516.53746 -516.53746 -2.3251646e-05 -0.013733877 -0.091563058 0.10522718 -516.53746 0 577200 -516.53746 -516.53746 -0.025031052 -0.01555306 -0.024314158 -0.035225938 -516.53746 0 577300 -516.53746 -516.53746 -0.0027528944 -0.0080807436 -0.0021545134 0.001976574 -516.53746 0 577400 -516.53746 -516.53746 -0.00055888774 0.00096437346 0.00024310104 -0.0028841377 -516.53746 0 577500 -516.53746 -516.53746 -5.3506658e-09 1.0711394e-06 -1.0649945e-06 -2.2196845e-08 -516.53746 0 577600 -516.53746 -516.53746 1.6085621e-09 -5.3187519e-08 5.0255326e-08 7.7578793e-09 -516.53746 0 577665 -516.53746 -516.53746 -1.0717068e-08 -2.6180624e-08 -1.209328e-08 6.1227013e-09 -516.53746 0 Loop time of 0.52996 on 1 procs for 936 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 = -516.537136345 -516.537463825 -516.537463825 Force two-norm initial, final = 0.481029 2.54203e-11 Force max component initial, final = 0.386075 2.08081e-11 Final line search alpha, max atom move = 1 2.08081e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42699 | 0.42699 | 0.42699 | 0.0 | 80.57 Neigh | 0.014673 | 0.014673 | 0.014673 | 0.0 | 2.77 Comm | 0.020497 | 0.020497 | 0.020497 | 0.0 | 3.87 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.04 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.17 Other | | 0.06673 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577665 -516.51975 -516.51975 143.10271 602.47638 239.17663 -412.34487 -516.51975 0 577700 -516.52042 -516.52042 -16.930447 13.403091 -26.722333 -37.472098 -516.52042 0 577800 -516.52047 -516.52047 -20.123078 -9.0030224 -15.146293 -36.219918 -516.52047 0 577900 -516.52047 -516.52047 2.0952491 1.5145662 0.28358563 4.4875956 -516.52047 0 578000 -516.52047 -516.52047 0.22715472 -1.1502424 0.74861657 1.08309 -516.52047 0 578100 -516.52047 -516.52047 -0.049643681 -0.063991472 -0.16018776 0.075248186 -516.52047 0 578200 -516.52047 -516.52047 0.013039029 0.023499461 -0.012289355 0.027906981 -516.52047 0 578300 -516.52047 -516.52047 -0.016491369 -0.016267948 -0.028049571 -0.0051565875 -516.52047 0 578389 -516.52047 -516.52047 0.0016126337 0.0030877331 0.0026660369 -0.00091586874 -516.52047 0 Loop time of 0.618737 on 1 procs for 724 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.519748455 -516.520472817 -516.520472817 Force two-norm initial, final = 0.620173 3.43494e-06 Force max component initial, final = 0.478912 2.45405e-06 Final line search alpha, max atom move = 1 2.45405e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5224 | 0.5224 | 0.5224 | 0.0 | 84.43 Neigh | 0.013678 | 0.013678 | 0.013678 | 0.0 | 2.21 Comm | 0.016255 | 0.016255 | 0.016255 | 0.0 | 2.63 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.12 Other | | 0.06557 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 51 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578389 -516.51597 -516.51597 127.18947 716.52085 250.19088 -585.14333 -516.51597 0 578400 -516.5172 -516.5172 -55.087018 -221.47948 -118.64791 174.86634 -516.5172 0 578500 -516.51759 -516.51759 -23.931001 -10.771618 -32.666569 -28.354816 -516.51759 0 578600 -516.51761 -516.51761 1.7934016 1.8655662 2.5446407 0.96999802 -516.51761 0 578700 -516.51761 -516.51761 0.25474256 -0.092113555 0.45515706 0.40118417 -516.51761 0 578800 -516.51761 -516.51761 0.26183833 0.508641 0.55320689 -0.2763329 -516.51761 0 578900 -516.51761 -516.51761 0.014634898 0.012978303 0.016261376 0.014665017 -516.51761 0 579000 -516.51761 -516.51761 0.0019792738 0.00014351361 0.0019208264 0.0038734813 -516.51761 0 579100 -516.51761 -516.51761 4.764871e-05 4.756659e-05 4.8704839e-05 4.6674701e-05 -516.51761 0 579191 -516.51761 -516.51761 7.6939031e-09 -3.9826276e-09 1.5441439e-08 1.1622898e-08 -516.51761 0 Loop time of 0.817152 on 1 procs for 802 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 = -516.515970423 -516.517609452 -516.517609452 Force two-norm initial, final = 0.776667 2.48889e-11 Force max component initial, final = 0.569573 1.22734e-11 Final line search alpha, max atom move = 1 1.22734e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66052 | 0.66052 | 0.66052 | 0.0 | 80.83 Neigh | 0.024409 | 0.024409 | 0.024409 | 0.0 | 2.99 Comm | 0.017135 | 0.017135 | 0.017135 | 0.0 | 2.10 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.10 Other | | 0.1142 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579191 -516.53346 -516.53346 13.657936 772.38555 158.61403 -890.02577 -516.53346 0 579200 -516.53629 -516.53629 -131.1736 -182.40433 -492.61678 281.50032 -516.53629 0 579300 -516.53728 -516.53728 -5.050591 -7.8232217 -2.2579161 -5.0706351 -516.53728 0 579400 -516.53732 -516.53732 -0.89943857 0.55823603 0.54985922 -3.806411 -516.53732 0 579500 -516.53732 -516.53732 -0.83147061 -1.1439949 1.3343023 -2.6847192 -516.53732 0 579600 -516.53732 -516.53732 -0.31448825 -0.48836038 -0.29019389 -0.16491049 -516.53732 0 579683 -516.53732 -516.53732 -0.052323994 -0.053948927 -0.090068853 -0.012954204 -516.53732 0 Loop time of 0.280898 on 1 procs for 492 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 = -516.533455295 -516.537321466 -516.537321466 Force two-norm initial, final = 0.972218 9.03725e-05 Force max component initial, final = 0.707447 7.15783e-05 Final line search alpha, max atom move = 1 7.15783e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21176 | 0.21176 | 0.21176 | 0.0 | 75.39 Neigh | 0.027893 | 0.027893 | 0.027893 | 0.0 | 9.93 Comm | 0.011078 | 0.011078 | 0.011078 | 0.0 | 3.94 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.15 Other | | 0.02968 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 579683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579683 -516.57075 -516.57075 98.52214 1043.2512 106.7196 -854.40436 -516.57075 0 579700 -516.57378 -516.57378 -52.921359 -46.785504 -108.41703 -3.5615432 -516.57378 0 579800 -516.57446 -516.57446 -25.645 -8.8395575 -30.039773 -38.055669 -516.57446 0 579900 -516.57447 -516.57447 1.6639588 -0.8472817 0.21338092 5.6257773 -516.57447 0 580000 -516.57447 -516.57447 -0.0056120198 -0.8091271 0.13711818 0.65517286 -516.57447 0 580100 -516.57447 -516.57447 0.011889289 0.014011439 0.014247565 0.0074088635 -516.57447 0 580200 -516.57447 -516.57447 2.3443407e-05 1.9502939e-05 2.2012814e-05 2.8814467e-05 -516.57447 0 580300 -516.57447 -516.57447 4.0327961e-07 4.7492769e-07 3.193294e-07 4.1558172e-07 -516.57447 0 580400 -516.57447 -516.57447 -4.8868816e-08 -5.1113886e-08 -4.4913664e-08 -5.0578898e-08 -516.57447 0 580494 -516.57447 -516.57447 1.2769048e-09 1.8276246e-09 -3.3248876e-09 5.3279774e-09 -516.57447 0 Loop time of 0.510068 on 1 procs for 811 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 = -516.570745853 -516.574471071 -516.574471071 Force two-norm initial, final = 1.09741 5.71239e-12 Force max component initial, final = 0.829072 4.23542e-12 Final line search alpha, max atom move = 1 4.23542e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39771 | 0.39771 | 0.39771 | 0.0 | 77.97 Neigh | 0.024237 | 0.024237 | 0.024237 | 0.0 | 4.75 Comm | 0.017195 | 0.017195 | 0.017195 | 0.0 | 3.37 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.14 Other | | 0.07009 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9436 ave 9436 max 9436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9436 Ave neighs/atom = 81.3448 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580494 -516.62189 -516.62189 -34.186622 801.54733 68.211952 -972.31915 -516.62189 0 580500 -516.62485 -516.62485 40.783957 291.1721 55.073593 -223.89382 -516.62485 0 580600 -516.62672 -516.62672 -14.211366 -18.497101 -9.2906418 -14.846355 -516.62672 0 580700 -516.62676 -516.62676 -1.4406364 1.8253039 -0.89644324 -5.2507699 -516.62676 0 580800 -516.62676 -516.62676 -4.8792039 -6.3990284 -5.6309738 -2.6076095 -516.62676 0 580900 -516.62676 -516.62676 -0.12433254 -0.16715223 -0.10484033 -0.10100506 -516.62676 0 581000 -516.62676 -516.62676 -0.005367947 -0.0085739476 -0.011864295 0.0043344018 -516.62676 0 581100 -516.62676 -516.62676 -0.0071972819 -0.0051513707 0.0085305515 -0.024971026 -516.62676 0 581200 -516.62676 -516.62676 -0.038634185 -0.036275735 -0.042648947 -0.036977872 -516.62676 0 581256 -516.62676 -516.62676 -5.285026e-05 6.6935151e-05 -7.2470509e-05 -0.00015301542 -516.62676 0 Loop time of 0.509595 on 1 procs for 762 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.621891183 -516.626757231 -516.626757231 Force two-norm initial, final = 1.03395 6.78182e-07 Force max component initial, final = 0.772588 1.63705e-07 Final line search alpha, max atom move = 1 1.63705e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.423 | 0.423 | 0.423 | 0.0 | 83.01 Neigh | 0.021417 | 0.021417 | 0.021417 | 0.0 | 4.20 Comm | 0.016201 | 0.016201 | 0.016201 | 0.0 | 3.18 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.14 Other | | 0.04816 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 581256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581256 -516.68994 -516.68994 -222.60857 403.94159 62.398559 -1134.1659 -516.68994 0 581300 -516.69607 -516.69607 -86.857414 -54.705541 -85.130847 -120.73585 -516.69607 0 581400 -516.69647 -516.69647 -3.0463966 -0.68878759 0.073491864 -8.5238942 -516.69647 0 581500 -516.69647 -516.69647 0.6189274 0.8594753 -1.5790571 2.576364 -516.69647 0 581600 -516.69647 -516.69647 0.0030011838 -0.0076047567 -0.028884936 0.045493244 -516.69647 0 581700 -516.69647 -516.69647 0.010115954 0.011065942 0.0058203539 0.013461566 -516.69647 0 581763 -516.69647 -516.69647 -1.1915289e-06 3.9898137e-06 1.7663239e-05 -2.522764e-05 -516.69647 0 Loop time of 0.276036 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.689935561 -516.696472693 -516.696472693 Force two-norm initial, final = 1.00233 4.08136e-08 Force max component initial, final = 0.900957 2.00435e-08 Final line search alpha, max atom move = 1 2.00435e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20633 | 0.20633 | 0.20633 | 0.0 | 74.75 Neigh | 0.025698 | 0.025698 | 0.025698 | 0.0 | 9.31 Comm | 0.011875 | 0.011875 | 0.011875 | 0.0 | 4.30 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.18 Other | | 0.03157 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 581763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581763 -516.77475 -516.77475 -453.13729 -129.32069 60.816773 -1290.908 -516.77475 0 581800 -516.7816 -516.7816 -19.144544 15.250511 -44.234166 -28.449977 -516.7816 0 581900 -516.78228 -516.78228 11.652992 12.464291 0.67979671 21.814887 -516.78228 0 582000 -516.78229 -516.78229 0.7623898 1.9372723 -1.0281145 1.3780116 -516.78229 0 582100 -516.78229 -516.78229 0.84907679 -0.59160149 1.3801897 1.7586421 -516.78229 0 582200 -516.78229 -516.78229 -0.18066968 -0.29616009 -0.15659024 -0.089258713 -516.78229 0 582300 -516.78229 -516.78229 -0.00061737215 0.0027164533 -0.0017421856 -0.0028263841 -516.78229 0 582400 -516.78229 -516.78229 -5.6797514e-06 -1.5398136e-07 -6.296392e-05 4.6078647e-05 -516.78229 0 582500 -516.78229 -516.78229 -7.7426638e-06 -9.1980913e-06 -1.0972201e-05 -3.0576993e-06 -516.78229 0 582564 -516.78229 -516.78229 4.6235463e-09 -4.9481078e-10 8.6603587e-09 5.7050908e-09 -516.78229 0 Loop time of 0.396846 on 1 procs for 801 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 = -516.774752089 -516.782286161 -516.782286161 Force two-norm initial, final = 1.08544 2.65825e-11 Force max component initial, final = 1.02508 6.87335e-12 Final line search alpha, max atom move = 1 6.87335e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31163 | 0.31163 | 0.31163 | 0.0 | 78.53 Neigh | 0.022597 | 0.022597 | 0.022597 | 0.0 | 5.69 Comm | 0.015792 | 0.015792 | 0.015792 | 0.0 | 3.98 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.16 Other | | 0.04605 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 582564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582564 -516.86816 -516.86816 -573.39293 -595.80404 98.454214 -1222.829 -516.86816 0 582600 -516.87367 -516.87367 3.4508434 18.423815 0.24757868 -8.3188633 -516.87367 0 582700 -516.87391 -516.87391 -0.58194919 1.1876025 -3.0604994 0.12704939 -516.87391 0 582800 -516.87391 -516.87391 -0.35284732 -0.24314469 -0.67969204 -0.13570522 -516.87391 0 582900 -516.87391 -516.87391 -0.25646033 -0.24231311 -0.10805644 -0.41901143 -516.87391 0 583000 -516.87391 -516.87391 0.14705839 0.054886416 0.088290171 0.29799859 -516.87391 0 583100 -516.87391 -516.87391 -0.0013417215 0.0075448956 -0.015606958 0.0040368983 -516.87391 0 583200 -516.87391 -516.87391 -0.00017449914 -0.00040947636 -0.00042818366 0.0003141626 -516.87391 0 583300 -516.87391 -516.87391 2.5703486e-07 3.063273e-05 7.1847319e-06 -3.7046357e-05 -516.87391 0 583400 -516.87391 -516.87391 -1.9211076e-08 -2.8826997e-08 -1.6197621e-08 -1.260861e-08 -516.87391 0 583476 -516.87391 -516.87391 -1.5811828e-09 1.2492464e-09 -5.2612262e-09 -7.3156868e-10 -516.87391 0 Loop time of 0.455681 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 = -516.868163647 -516.87391243 -516.87391243 Force two-norm initial, final = 1.12832 6.59012e-12 Force max component initial, final = 0.970577 4.17362e-12 Final line search alpha, max atom move = 1 4.17362e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35885 | 0.35885 | 0.35885 | 0.0 | 78.75 Neigh | 0.024375 | 0.024375 | 0.024375 | 0.0 | 5.35 Comm | 0.018302 | 0.018302 | 0.018302 | 0.0 | 4.02 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.17 Other | | 0.05324 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 583476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583476 -516.95012 -516.95012 -526.57343 -745.38507 148.76763 -983.10286 -516.95012 0 583500 -516.95307 -516.95307 10.847509 -190.45902 81.251352 141.75019 -516.95307 0 583600 -516.95343 -516.95343 -4.9056666 4.7797857 -2.7562173 -16.740568 -516.95343 0 583700 -516.95343 -516.95343 1.1094919 2.3542137 4.6167048 -3.642443 -516.95343 0 583800 -516.95344 -516.95344 -0.6229041 -1.3905436 -1.3751713 0.89700258 -516.95344 0 583900 -516.95344 -516.95344 -0.012325937 0.027591838 -0.075275852 0.010706201 -516.95344 0 584000 -516.95344 -516.95344 -0.00054777365 0.00077507228 -0.0019964157 -0.00042197753 -516.95344 0 584066 -516.95344 -516.95344 -5.2355025e-06 -1.3972782e-05 -6.0096609e-06 4.2759349e-06 -516.95344 0 Loop time of 0.562961 on 1 procs for 590 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.950119724 -516.9534351 -516.9534351 Force two-norm initial, final = 1.01734 1.43526e-08 Force max component initial, final = 0.77998 1.10846e-08 Final line search alpha, max atom move = 1 1.10846e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42681 | 0.42681 | 0.42681 | 0.0 | 75.81 Neigh | 0.023505 | 0.023505 | 0.023505 | 0.0 | 4.18 Comm | 0.013028 | 0.013028 | 0.013028 | 0.0 | 2.31 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.09 Other | | 0.09902 | | | 17.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9397 Ave neighs/atom = 81.0086 Neighbor list builds = 95 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 : 584066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584066 -517.0044 -517.0044 -333.05207 -648.48826 273.39962 -624.06756 -517.0044 0 584100 -517.00556 -517.00556 -8.572004 -0.24336832 -10.817746 -14.654898 -517.00556 0 584200 -517.00562 -517.00562 -2.6039037 -0.42468693 -3.456959 -3.9300652 -517.00562 0 584300 -517.00562 -517.00562 1.0277967 1.0773022 0.68225603 1.3238318 -517.00562 0 584400 -517.00562 -517.00562 0.10495495 0.22933521 0.12496441 -0.03943477 -517.00562 0 584500 -517.00562 -517.00562 -0.076637669 -0.23951331 0.072391655 -0.062791354 -517.00562 0 584600 -517.00562 -517.00562 -0.00028786543 -0.00023165507 -0.00032898956 -0.00030295166 -517.00562 0 584632 -517.00562 -517.00562 -0.00015051912 -0.00019826569 -0.00011510048 -0.0001381912 -517.00562 0 Loop time of 0.613143 on 1 procs for 566 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 = -517.004400684 -517.005615992 -517.005615992 Force two-norm initial, final = 0.761108 2.12543e-07 Force max component initial, final = 0.514333 1.57254e-07 Final line search alpha, max atom move = 1 1.57254e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47874 | 0.47874 | 0.47874 | 0.0 | 78.08 Neigh | 0.044367 | 0.044367 | 0.044367 | 0.0 | 7.24 Comm | 0.011572 | 0.011572 | 0.011572 | 0.0 | 1.89 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.08 Other | | 0.0779 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9397 Ave neighs/atom = 81.0086 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 : 584632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584632 -517.01996 -517.01996 -177.11529 -650.88595 403.8353 -284.29522 -517.01996 0 584700 -517.02024 -517.02024 -0.3065808 -0.99639922 -0.34852368 0.42518051 -517.02024 0 584800 -517.02025 -517.02025 0.52906347 -0.41210314 1.7405518 0.25874171 -517.02025 0 584900 -517.02025 -517.02025 0.027744101 0.023995028 0.044087702 0.015149572 -517.02025 0 585000 -517.02025 -517.02025 -0.00011927184 0.00073416755 0.00025593156 -0.0013479146 -517.02025 0 585100 -517.02025 -517.02025 -2.8649844e-07 9.7627618e-06 -1.195479e-06 -9.4267782e-06 -517.02025 0 585200 -517.02025 -517.02025 2.1342517e-09 7.5037118e-10 3.7660594e-09 1.8863245e-09 -517.02025 0 585244 -517.02025 -517.02025 6.3996748e-09 1.7858876e-08 -9.5831152e-09 1.0923263e-08 -517.02025 0 Loop time of 0.652016 on 1 procs for 612 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 = -517.019961549 -517.02024748 -517.02024748 Force two-norm initial, final = 0.650434 1.84962e-11 Force max component initial, final = 0.516137 1.41639e-11 Final line search alpha, max atom move = 1 1.41639e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54009 | 0.54009 | 0.54009 | 0.0 | 82.83 Neigh | 0.0044947 | 0.0044947 | 0.0044947 | 0.0 | 0.69 Comm | 0.036499 | 0.036499 | 0.036499 | 0.0 | 5.60 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.08 Other | | 0.0703 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9397 Ave neighs/atom = 81.0086 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 : 585244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585244 -516.99442 -516.99442 -72.036948 -650.90956 413.50329 21.295423 -516.99442 0 585300 -516.99455 -516.99455 -0.78464528 -1.201939 -1.4788537 0.32685689 -516.99455 0 585400 -516.99455 -516.99455 -0.13628408 0.06370188 -0.3240608 -0.14849333 -516.99455 0 585500 -516.99455 -516.99455 -0.022943808 0.099555798 -0.044062772 -0.12432445 -516.99455 0 585600 -516.99455 -516.99455 0.0012938961 -0.046371547 -0.025802948 0.076056184 -516.99455 0 585700 -516.99455 -516.99455 -6.6817896e-05 -6.0568363e-05 0.00019170249 -0.00033158781 -516.99455 0 585800 -516.99455 -516.99455 -1.8025798e-05 -5.9196989e-05 0.00012424599 -0.00011912639 -516.99455 0 585900 -516.99455 -516.99455 -2.6977645e-07 -1.1162979e-06 1.5275469e-06 -1.2205784e-06 -516.99455 0 585917 -516.99455 -516.99455 2.3163891e-07 -4.4758286e-08 4.4673504e-07 2.9293997e-07 -516.99455 0 Loop time of 0.342971 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 = -516.994418009 -516.994546563 -516.994546563 Force two-norm initial, final = 0.612179 4.34609e-10 Force max component initial, final = 0.516106 3.54124e-10 Final line search alpha, max atom move = 1 3.54124e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28819 | 0.28819 | 0.28819 | 0.0 | 84.03 Neigh | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.27 Comm | 0.011731 | 0.011731 | 0.011731 | 0.0 | 3.42 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.17 Other | | 0.04143 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9395 ave 9395 max 9395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9395 Ave neighs/atom = 80.9914 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 : 585917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585917 -516.93824 -516.93824 106.11709 -464.80025 417.80724 365.34429 -516.93824 0 586000 -516.93886 -516.93886 -10.608266 -34.549585 -1.2818554 4.0066425 -516.93886 0 586100 -516.93887 -516.93887 -0.053395618 0.052063969 -0.13619108 -0.076059739 -516.93887 0 586200 -516.93887 -516.93887 -0.010818497 -0.0010459769 0.0054004097 -0.036809925 -516.93887 0 586300 -516.93887 -516.93887 -0.0046944702 -0.0067995886 -0.00093805118 -0.0063457708 -516.93887 0 586400 -516.93887 -516.93887 -4.6558699e-05 -2.0091882e-05 -8.0953995e-05 -3.8630218e-05 -516.93887 0 586500 -516.93887 -516.93887 -3.6388721e-07 -5.6810164e-07 -1.4657909e-07 -3.769809e-07 -516.93887 0 586537 -516.93887 -516.93887 4.7406947e-09 -5.6149657e-09 2.0076193e-08 -2.3914324e-10 -516.93887 0 Loop time of 0.534418 on 1 procs for 620 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.938237774 -516.938872163 -516.938872163 Force two-norm initial, final = 0.584516 1.88916e-11 Force max component initial, final = 0.368527 1.59162e-11 Final line search alpha, max atom move = 1 1.59162e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42536 | 0.42536 | 0.42536 | 0.0 | 79.59 Neigh | 0.011216 | 0.011216 | 0.011216 | 0.0 | 2.10 Comm | 0.012781 | 0.012781 | 0.012781 | 0.0 | 2.39 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.10 Other | | 0.08441 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 586537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586537 -516.86332 -516.86332 244.8512 -366.33594 409.24809 691.64147 -516.86332 0 586600 -516.86501 -516.86501 -11.994062 -33.145009 -24.667974 21.830797 -516.86501 0 586700 -516.86506 -516.86506 2.1735848 3.1476347 1.4129741 1.9601455 -516.86506 0 586800 -516.86506 -516.86506 0.36200996 1.042108 -0.23625288 0.28017479 -516.86506 0 586900 -516.86506 -516.86506 -0.006742376 -0.05940899 0.016563333 0.022618529 -516.86506 0 587000 -516.86506 -516.86506 -5.9342576e-05 7.4322415e-05 -0.001308608 0.0010562579 -516.86506 0 587100 -516.86506 -516.86506 1.8543764e-07 3.0697377e-06 -3.9197182e-06 1.4062935e-06 -516.86506 0 587200 -516.86506 -516.86506 -2.0494244e-08 -1.3932239e-07 -9.7910843e-09 8.7630748e-08 -516.86506 0 587300 -516.86506 -516.86506 -4.7478468e-10 9.553612e-09 -1.6390589e-09 -9.3389072e-09 -516.86506 0 587307 -516.86506 -516.86506 -3.1555624e-09 -6.2191254e-09 -1.9981093e-09 -1.2494526e-09 -516.86506 0 Loop time of 0.641567 on 1 procs for 770 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.863317762 -516.865058069 -516.865058069 Force two-norm initial, final = 0.723088 6.14586e-12 Force max component initial, final = 0.54843 4.93329e-12 Final line search alpha, max atom move = 1 4.93329e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50574 | 0.50574 | 0.50574 | 0.0 | 78.83 Neigh | 0.019319 | 0.019319 | 0.019319 | 0.0 | 3.01 Comm | 0.019053 | 0.019053 | 0.019053 | 0.0 | 2.97 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.12 Other | | 0.09652 | | | 15.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 587307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587307 -516.78323 -516.78323 394.09516 -170.09377 391.92027 960.45897 -516.78323 0 587400 -516.78651 -516.78651 -23.467705 6.2615463 -32.013912 -44.650751 -516.78651 0 587500 -516.78653 -516.78653 -4.5822375 -5.1484461 -4.4914426 -4.1068238 -516.78653 0 587595 -516.78653 -516.78653 -0.0089154322 -0.0547664 0.0073441508 0.020675952 -516.78653 0 Loop time of 0.178365 on 1 procs for 288 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 = -516.783228404 -516.786525526 -516.786525526 Force two-norm initial, final = 0.868211 9.11552e-05 Force max component initial, final = 0.761731 4.34531e-05 Final line search alpha, max atom move = 1 4.34531e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12739 | 0.12739 | 0.12739 | 0.0 | 71.42 Neigh | 0.021052 | 0.021052 | 0.021052 | 0.0 | 11.80 Comm | 0.0081165 | 0.0081165 | 0.0081165 | 0.0 | 4.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.02 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.17 Other | | 0.02148 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 587595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587595 -516.71276 -516.71276 550.63035 136.60958 335.48997 1179.7915 -516.71276 0 587600 -516.71583 -516.71583 -994.31559 -1251.679 -1072.7426 -658.52515 -516.71583 0 587700 -516.71801 -516.71801 -24.881288 -4.9480749 -72.809081 3.113293 -516.71801 0 587800 -516.71804 -516.71804 -2.2957711 0.40011295 -4.3625832 -2.9248429 -516.71804 0 587900 -516.71804 -516.71804 -0.022599482 0.86923074 -0.16903735 -0.76799184 -516.71804 0 588000 -516.71804 -516.71804 -0.14360621 0.69740878 -0.35934925 -0.76887817 -516.71804 0 588100 -516.71804 -516.71804 -0.054342055 -0.090341604 -0.021819876 -0.050864684 -516.71804 0 588200 -516.71804 -516.71804 -0.00067033033 0.00086695835 -0.0055457478 0.0026677985 -516.71804 0 588300 -516.71804 -516.71804 -1.3969359e-06 -3.3465527e-06 -4.1142632e-06 3.270008e-06 -516.71804 0 588315 -516.71804 -516.71804 6.1863136e-05 0.00044664431 -0.00034156169 8.050679e-05 -516.71804 0 Loop time of 0.393543 on 1 procs for 720 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.712762406 -516.718040993 -516.718040993 Force two-norm initial, final = 1.02294 4.54112e-07 Force max component initial, final = 0.935978 3.54492e-07 Final line search alpha, max atom move = 1 3.54492e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30429 | 0.30429 | 0.30429 | 0.0 | 77.32 Neigh | 0.025478 | 0.025478 | 0.025478 | 0.0 | 6.47 Comm | 0.016046 | 0.016046 | 0.016046 | 0.0 | 4.08 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.16 Other | | 0.04696 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 588315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588315 -516.66678 -516.66678 764.61187 587.42844 289.64291 1416.7643 -516.66678 0 588400 -516.67496 -516.67496 35.274658 -35.626846 142.1547 -0.70388257 -516.67496 0 588500 -516.67519 -516.67519 -4.9546823 3.7293597 -8.7326926 -9.860714 -516.67519 0 588600 -516.67519 -516.67519 0.72957254 1.3579642 0.19573101 0.63502244 -516.67519 0 588700 -516.67519 -516.67519 0.70383915 0.73981776 2.2761252 -0.90442552 -516.67519 0 588800 -516.67519 -516.67519 -0.021268008 0.060785131 0.085917288 -0.21050644 -516.67519 0 588900 -516.67519 -516.67519 0.0028866387 0.0022080417 0.0034299153 0.0030219592 -516.67519 0 588951 -516.67519 -516.67519 -2.0285955e-06 -3.1272061e-05 3.4257141e-05 -9.0708663e-06 -516.67519 0 Loop time of 0.375913 on 1 procs for 636 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.6667845 -516.675191775 -516.675191775 Force two-norm initial, final = 1.28956 3.99286e-08 Force max component initial, final = 1.1245 2.721e-08 Final line search alpha, max atom move = 1 2.721e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27637 | 0.27637 | 0.27637 | 0.0 | 73.52 Neigh | 0.036989 | 0.036989 | 0.036989 | 0.0 | 9.84 Comm | 0.015431 | 0.015431 | 0.015431 | 0.0 | 4.10 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.17 Other | | 0.04639 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 Neighbor list builds = 93 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 : 588951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588951 -516.65474 -516.65474 655.36396 650.64099 193.38706 1122.0638 -516.65474 0 589000 -516.65964 -516.65964 -22.522927 -39.69879 -1.3191588 -26.550833 -516.65964 0 589100 -516.6599 -516.6599 0.38755978 -5.2743989 33.274095 -26.837017 -516.6599 0 589200 -516.65991 -516.65991 0.60253049 0.73595903 0.66004385 0.4115886 -516.65991 0 589300 -516.65991 -516.65991 -0.47231951 -0.51093056 -0.38633435 -0.5196936 -516.65991 0 589400 -516.65991 -516.65991 0.0043708751 -0.013658431 0.012934018 0.013837039 -516.65991 0 589448 -516.65991 -516.65991 -0.008148337 -0.00067860887 -0.0076555913 -0.016110811 -516.65991 0 Loop time of 0.598392 on 1 procs for 497 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 = -516.654742887 -516.659907593 -516.659907593 Force two-norm initial, final = 1.07973 2.95827e-05 Force max component initial, final = 0.891178 1.27976e-05 Final line search alpha, max atom move = 1 1.27976e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40314 | 0.40314 | 0.40314 | 0.0 | 67.37 Neigh | 0.079747 | 0.079747 | 0.079747 | 0.0 | 13.33 Comm | 0.012515 | 0.012515 | 0.012515 | 0.0 | 2.09 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.08 Other | | 0.1025 | | | 17.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589448 -516.65499 -516.65499 364.19967 403.12574 88.330628 601.14264 -516.65499 0 589500 -516.65641 -516.65641 -53.737124 -5.015686 -64.107267 -92.088418 -516.65641 0 589600 -516.65649 -516.65649 0.40572587 -0.56694221 0.61385846 1.1702613 -516.65649 0 589700 -516.65649 -516.65649 -0.61993576 0.02707135 -0.72908263 -1.157796 -516.65649 0 589800 -516.65649 -516.65649 -0.15079589 -0.072337737 -0.08819476 -0.29185519 -516.65649 0 589900 -516.65649 -516.65649 0.019202031 0.04791834 0.0055715482 0.0041162043 -516.65649 0 590000 -516.65649 -516.65649 0.0022278058 0.0011763363 0.0064182298 -0.00091114872 -516.65649 0 590100 -516.65649 -516.65649 0.00019045436 0.00019539095 -0.00033043422 0.00070640634 -516.65649 0 590200 -516.65649 -516.65649 -4.0896976e-07 -4.9224684e-07 -2.2643647e-07 -5.0822597e-07 -516.65649 0 590300 -516.65649 -516.65649 -4.5729842e-08 -3.754387e-08 -4.861512e-08 -5.1030536e-08 -516.65649 0 590322 -516.65649 -516.65649 -6.9096242e-09 -1.0298179e-08 -4.8406972e-09 -5.5899969e-09 -516.65649 0 Loop time of 0.861097 on 1 procs for 874 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 = -516.654987131 -516.656487295 -516.656487295 Force two-norm initial, final = 0.598972 1.27332e-11 Force max component initial, final = 0.477699 8.18474e-12 Final line search alpha, max atom move = 1 8.18474e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67455 | 0.67455 | 0.67455 | 0.0 | 78.34 Neigh | 0.030477 | 0.030477 | 0.030477 | 0.0 | 3.54 Comm | 0.085345 | 0.085345 | 0.085345 | 0.0 | 9.91 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.09 Other | | 0.06978 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 590322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590322 -516.65654 -516.65654 -4.6744023 -11.66634 -2.4433058 0.086438592 -516.65654 0 590400 -516.65654 -516.65654 -0.010773501 -0.066385875 -0.0022200015 0.036285373 -516.65654 0 590500 -516.65654 -516.65654 -0.0003774648 -0.00042429029 -0.00049154401 -0.0002165601 -516.65654 0 590600 -516.65654 -516.65654 -1.4923746e-06 -2.3529412e-06 -7.7968707e-07 -1.3444956e-06 -516.65654 0 590684 -516.65654 -516.65654 -3.7864267e-09 -7.8237915e-09 -5.1174824e-09 1.5819938e-09 -516.65654 0 Loop time of 0.18854 on 1 procs for 362 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.656537944 -516.656538371 -516.656538371 Force two-norm initial, final = 0.0100759 1.21196e-11 Force max component initial, final = 0.00927337 6.219e-12 Final line search alpha, max atom move = 1 6.219e-12 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16099 | 0.16099 | 0.16099 | 0.0 | 85.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064554 | 0.0064554 | 0.0064554 | 0.0 | 3.42 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.15 Other | | 0.02075 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590684 -516.65858 -516.65858 -350.05537 -411.44887 -90.430841 -548.28639 -516.65858 0 590700 -516.65976 -516.65976 -19.668243 -7.5128559 -33.667858 -17.824014 -516.65976 0 590800 -516.65997 -516.65997 8.6055905 1.6228068 16.830308 7.3636562 -516.65997 0 590900 -516.65997 -516.65997 0.8700056 1.2006799 0.82126247 0.58807445 -516.65997 0 591000 -516.65997 -516.65997 -0.037888678 -0.010611938 -0.79468189 0.6916278 -516.65997 0 591100 -516.65997 -516.65997 -0.4253963 -0.34500408 -1.0477641 0.11657925 -516.65997 0 591200 -516.65997 -516.65997 -0.13963596 -0.10255023 -0.059681973 -0.25667568 -516.65997 0 591300 -516.65997 -516.65997 0.0067046142 0.0095137963 0.0062861903 0.0043138561 -516.65997 0 591400 -516.65997 -516.65997 3.7942113e-05 -0.00012031633 -0.00010667882 0.00034082148 -516.65997 0 591500 -516.65997 -516.65997 1.87101e-07 1.8391874e-07 1.8253991e-07 1.9484434e-07 -516.65997 0 591542 -516.65997 -516.65997 -1.3418122e-09 -5.5319607e-08 3.810992e-09 4.7483179e-08 -516.65997 0 Loop time of 0.632031 on 1 procs for 858 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 = -516.658576064 -516.659969639 -516.659969639 Force two-norm initial, final = 0.569315 5.95616e-11 Force max component initial, final = 0.435821 4.39666e-11 Final line search alpha, max atom move = 1 4.39666e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4688 | 0.4688 | 0.4688 | 0.0 | 74.17 Neigh | 0.012371 | 0.012371 | 0.012371 | 0.0 | 1.96 Comm | 0.061327 | 0.061327 | 0.061327 | 0.0 | 9.70 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.13 Other | | 0.08855 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 591542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591542 -516.67064 -516.67064 -551.13908 -570.66407 -188.76505 -893.98813 -516.67064 0 591600 -516.67438 -516.67438 -131.34554 -41.72478 -181.93732 -170.37452 -516.67438 0 591700 -516.67455 -516.67455 0.95101314 0.8121314 0.8003086 1.2405994 -516.67455 0 591800 -516.67455 -516.67455 0.3275118 0.068137847 0.52887275 0.38552479 -516.67455 0 591900 -516.67455 -516.67455 0.035650348 -0.010873459 0.1032897 0.014534802 -516.67455 0 592000 -516.67455 -516.67455 -0.00034546385 -0.0010846141 -0.00049341638 0.00054163897 -516.67455 0 592100 -516.67455 -516.67455 -0.00041145412 -0.00041219325 -0.00020151085 -0.00062065826 -516.67455 0 592200 -516.67455 -516.67455 -0.00034528866 -0.00024189864 -0.00052247004 -0.0002714973 -516.67455 0 592300 -516.67455 -516.67455 0.00020860571 0.00015045243 0.00022641734 0.00024894737 -516.67455 0 592400 -516.67455 -516.67455 3.9187949e-07 2.4463903e-07 2.8814532e-08 9.0218491e-07 -516.67455 0 592405 -516.67455 -516.67455 -3.1433738e-08 -3.3327225e-08 -1.3904569e-08 -4.706942e-08 -516.67455 0 Loop time of 0.434767 on 1 procs for 863 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.670636133 -516.674554119 -516.674554119 Force two-norm initial, final = 0.890619 8.96308e-11 Force max component initial, final = 0.710417 3.73977e-11 Final line search alpha, max atom move = 1 3.73977e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32522 | 0.32522 | 0.32522 | 0.0 | 74.80 Neigh | 0.017461 | 0.017461 | 0.017461 | 0.0 | 4.02 Comm | 0.018909 | 0.018909 | 0.018909 | 0.0 | 4.35 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.18 Other | | 0.07226 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592405 -516.70753 -516.70753 -661.07733 -569.43525 -248.47289 -1165.3239 -516.70753 0 592500 -516.71407 -516.71407 18.266132 3.4558591 50.357231 0.98530484 -516.71407 0 592600 -516.71412 -516.71412 0.071856212 -0.055536026 -0.1932236 0.46432826 -516.71412 0 592700 -516.71412 -516.71412 -0.28366476 0.63704091 0.37599453 -1.8640297 -516.71412 0 592800 -516.71412 -516.71412 1.0999288 0.78470602 1.7688211 0.74625913 -516.71412 0 592900 -516.71412 -516.71412 0.0019073796 -0.0063444672 -0.0015758906 0.013642497 -516.71412 0 593000 -516.71412 -516.71412 0.00084822088 0.0016233918 -0.00063404555 0.0015553164 -516.71412 0 593100 -516.71412 -516.71412 1.996013e-05 2.0439071e-05 -2.6485614e-06 4.208988e-05 -516.71412 0 593200 -516.71412 -516.71412 -1.6183415e-08 -2.6411343e-07 7.1704968e-07 -5.014865e-07 -516.71412 0 593220 -516.71412 -516.71412 -1.8321647e-07 -4.7411346e-07 1.5092411e-07 -2.2646008e-07 -516.71412 0 Loop time of 0.4146 on 1 procs for 815 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 = -516.707534307 -516.714121192 -516.714121192 Force two-norm initial, final = 1.09826 4.3869e-10 Force max component initial, final = 0.925615 3.76467e-10 Final line search alpha, max atom move = 1 3.76467e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32408 | 0.32408 | 0.32408 | 0.0 | 78.17 Neigh | 0.019728 | 0.019728 | 0.019728 | 0.0 | 4.76 Comm | 0.017213 | 0.017213 | 0.017213 | 0.0 | 4.15 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.18 Other | | 0.0527 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593220 -516.77295 -516.77295 -509.56458 -195.4623 -300.22876 -1033.0027 -516.77295 0 593300 -516.77757 -516.77757 -25.641334 -10.496014 -31.851048 -34.576941 -516.77757 0 593400 -516.77766 -516.77766 1.136158 1.4495091 1.0931997 0.86576507 -516.77766 0 593500 -516.77766 -516.77766 -0.38630156 0.39917984 -0.98238643 -0.57569809 -516.77766 0 593600 -516.77766 -516.77766 -0.00331836 -0.0073371776 -0.00133258 -0.0012853223 -516.77766 0 593700 -516.77766 -516.77766 -5.9885747e-05 -6.9460953e-06 -0.00017528763 2.5764872e-06 -516.77766 0 593800 -516.77766 -516.77766 -7.371512e-07 -1.7409582e-06 -1.2418919e-06 7.7139652e-07 -516.77766 0 593900 -516.77766 -516.77766 -4.5799162e-09 4.5144433e-09 -5.4477278e-09 -1.2806464e-08 -516.77766 0 593937 -516.77766 -516.77766 7.1406462e-09 3.6138491e-09 1.0107534e-08 7.7005556e-09 -516.77766 0 Loop time of 0.548766 on 1 procs for 717 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.772946375 -516.777658712 -516.777658712 Force two-norm initial, final = 0.913946 1.35971e-11 Force max component initial, final = 0.820061 8.02097e-12 Final line search alpha, max atom move = 1 8.02097e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40591 | 0.40591 | 0.40591 | 0.0 | 73.97 Neigh | 0.030454 | 0.030454 | 0.030454 | 0.0 | 5.55 Comm | 0.018681 | 0.018681 | 0.018681 | 0.0 | 3.40 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.11 Other | | 0.09303 | | | 16.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 593937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593937 -516.84801 -516.84801 -386.2773 97.234672 -389.34766 -866.7189 -516.84801 0 594000 -516.85105 -516.85105 16.518159 -0.26114471 62.672176 -12.856554 -516.85105 0 594100 -516.85112 -516.85112 11.343174 14.114742 6.1112807 13.803499 -516.85112 0 594200 -516.85112 -516.85112 0.79157188 0.47753244 1.2619613 0.63522186 -516.85112 0 594300 -516.85112 -516.85112 0.49705964 1.0954251 0.60703119 -0.21127734 -516.85112 0 594400 -516.85112 -516.85112 0.11336725 0.045296471 0.05207511 0.24273018 -516.85112 0 594500 -516.85112 -516.85112 -0.071518456 -0.031696009 -0.086211827 -0.096647533 -516.85112 0 594600 -516.85112 -516.85112 -0.008589198 0.010515611 -0.0012528104 -0.035030394 -516.85112 0 594667 -516.85112 -516.85112 -0.0031217171 -0.0035472434 -0.0048777772 -0.00094013077 -516.85112 0 Loop time of 0.474882 on 1 procs for 730 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.848007247 -516.851118818 -516.851118818 Force two-norm initial, final = 0.794322 6.539e-06 Force max component initial, final = 0.687769 3.86995e-06 Final line search alpha, max atom move = 1 3.86995e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39322 | 0.39322 | 0.39322 | 0.0 | 82.80 Neigh | 0.020525 | 0.020525 | 0.020525 | 0.0 | 4.32 Comm | 0.01516 | 0.01516 | 0.01516 | 0.0 | 3.19 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.14 Other | | 0.04519 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 594667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594667 -516.91875 -516.91875 -256.77046 304.15843 -419.99205 -654.47777 -516.91875 0 594700 -516.92034 -516.92034 -1.1738685 -146.76112 19.581168 123.65835 -516.92034 0 594800 -516.92047 -516.92047 0.25632947 -3.1836191 10.438816 -6.4862089 -516.92047 0 594900 -516.92047 -516.92047 -0.27215763 0.22420392 -1.9649019 0.9242251 -516.92047 0 595000 -516.92047 -516.92047 0.46370318 0.86545141 0.42722175 0.098436386 -516.92047 0 595100 -516.92047 -516.92047 0.22132471 0.48232414 0.46141405 -0.27976404 -516.92047 0 595200 -516.92047 -516.92047 0.137697 0.19826407 0.1821909 0.032636017 -516.92047 0 595300 -516.92047 -516.92047 0.019960022 0.032470246 0.083067907 -0.055658086 -516.92047 0 595400 -516.92047 -516.92047 0.00054560033 0.00041047179 -7.3210734e-07 0.0012270613 -516.92047 0 595500 -516.92047 -516.92047 0.00011055378 3.6075779e-05 -0.00069258127 0.00098816684 -516.92047 0 595600 -516.92047 -516.92047 7.1091079e-06 4.5984359e-06 7.5603288e-06 9.168559e-06 -516.92047 0 595700 -516.92047 -516.92047 -1.0820575e-08 7.7031722e-08 -5.6932766e-08 -5.256068e-08 -516.92047 0 595800 -516.92047 -516.92047 4.1042738e-09 3.4076465e-09 2.9501221e-09 5.9550526e-09 -516.92047 0 Loop time of 1.1787 on 1 procs for 1133 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 = -516.918752901 -516.920473992 -516.920473992 Force two-norm initial, final = 0.686066 8.19074e-12 Force max component initial, final = 0.519191 4.72421e-12 Final line search alpha, max atom move = 1 4.72421e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93644 | 0.93644 | 0.93644 | 0.0 | 79.45 Neigh | 0.016295 | 0.016295 | 0.016295 | 0.0 | 1.38 Comm | 0.049357 | 0.049357 | 0.049357 | 0.0 | 4.19 Output | 0.00875 | 0.00875 | 0.00875 | 0.0 | 0.74 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.08 Other | | 0.1669 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9473 ave 9473 max 9473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9473 Ave neighs/atom = 81.6638 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 : 595800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595800 -516.97196 -516.97196 -140.89154 417.87586 -426.72411 -413.82638 -516.97196 0 595900 -516.97268 -516.97268 0.71176882 1.6793641 -4.0282379 4.4841802 -516.97268 0 596000 -516.97268 -516.97268 0.37942921 1.0429557 0.55389874 -0.45856676 -516.97268 0 596100 -516.97268 -516.97268 0.16877762 0.66344929 -0.46081013 0.3036937 -516.97268 0 596200 -516.97268 -516.97268 -0.089661432 -0.0021562867 -0.35654572 0.089717715 -516.97268 0 596300 -516.97268 -516.97268 -0.02555255 0.055391298 -0.073165229 -0.05888372 -516.97268 0 596400 -516.97268 -516.97268 -0.011211934 0.018129714 -0.018189139 -0.033576378 -516.97268 0 596416 -516.97268 -516.97268 -0.0021443425 -0.0062758358 -0.00031706818 0.0001598765 -516.97268 0 Loop time of 0.643227 on 1 procs for 616 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 = -516.971964337 -516.972683213 -516.972683213 Force two-norm initial, final = 0.587253 8.11764e-06 Force max component initial, final = 0.33845 4.97595e-06 Final line search alpha, max atom move = 1 4.97595e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48796 | 0.48796 | 0.48796 | 0.0 | 75.86 Neigh | 0.030312 | 0.030312 | 0.030312 | 0.0 | 4.71 Comm | 0.032682 | 0.032682 | 0.032682 | 0.0 | 5.08 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.09 Other | | 0.09161 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9444 ave 9444 max 9444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9444 Ave neighs/atom = 81.4138 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 : 596416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596416 -516.99606 -516.99606 34.66999 621.87332 -421.13764 -96.725709 -516.99606 0 596500 -516.9962 -516.9962 0.0029023559 0.040132672 -0.085501183 0.054075578 -516.9962 0 596600 -516.9962 -516.9962 0.057884416 0.049966495 0.042297992 0.081388762 -516.9962 0 596700 -516.9962 -516.9962 0.00021335169 -7.9129167e-06 0.00036033124 0.00028763675 -516.9962 0 596800 -516.9962 -516.9962 1.3961294e-07 -2.0929068e-06 -2.1419956e-06 4.6537412e-06 -516.9962 0 596892 -516.9962 -516.9962 -5.4098097e-08 -1.0965339e-07 -1.4021757e-08 -3.8619141e-08 -516.9962 0 Loop time of 0.465615 on 1 procs for 476 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 = -516.996055805 -516.996198185 -516.996198185 Force two-norm initial, final = 0.601151 9.33151e-11 Force max component initial, final = 0.493178 8.69376e-11 Final line search alpha, max atom move = 1 8.69376e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37554 | 0.37554 | 0.37554 | 0.0 | 80.65 Neigh | 0.014495 | 0.014495 | 0.014495 | 0.0 | 3.11 Comm | 0.020465 | 0.020465 | 0.020465 | 0.0 | 4.40 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.09 Other | | 0.05461 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 596892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596892 -516.98049 -516.98049 147.81844 640.68132 -404.57271 207.3467 -516.98049 0 596900 -516.9807 -516.9807 -0.55836067 10.488459 4.8910752 -17.054616 -516.9807 0 597000 -516.98075 -516.98075 1.7119586 1.2414891 2.8847536 1.009633 -516.98075 0 597100 -516.98075 -516.98075 0.014559637 0.046791998 0.030419154 -0.03353224 -516.98075 0 597200 -516.98075 -516.98075 0.017472945 0.047702599 0.00021356722 0.0045026697 -516.98075 0 597300 -516.98075 -516.98075 0.0032570442 0.0041611272 0.0031103367 0.0024996689 -516.98075 0 597400 -516.98075 -516.98075 9.1216983e-07 8.9341605e-07 8.766851e-07 9.6640833e-07 -516.98075 0 597418 -516.98075 -516.98075 1.4555628e-08 -1.2000024e-08 -1.6435037e-08 7.2101944e-08 -516.98075 0 Loop time of 0.589858 on 1 procs for 526 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.980491536 -516.980746355 -516.980746355 Force two-norm initial, final = 0.625482 1.53574e-10 Force max component initial, final = 0.508099 5.71832e-11 Final line search alpha, max atom move = 1 5.71832e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46859 | 0.46859 | 0.46859 | 0.0 | 79.44 Neigh | 0.01639 | 0.01639 | 0.01639 | 0.0 | 2.78 Comm | 0.04874 | 0.04874 | 0.04874 | 0.0 | 8.26 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.08 Other | | 0.05557 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 597418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597418 -516.92867 -516.92867 312.57014 652.80116 -271.0347 555.94396 -516.92867 0 597500 -516.92989 -516.92989 -13.06919 7.9653059 -34.873937 -12.298939 -516.92989 0 597600 -516.92991 -516.92991 -0.15649857 -0.044937063 -0.061100162 -0.36345849 -516.92991 0 597693 -516.92991 -516.92991 0.0059224478 -0.03071546 -0.031924633 0.080407436 -516.92991 0 Loop time of 0.349322 on 1 procs for 275 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 = -516.928672404 -516.929908331 -516.929908331 Force two-norm initial, final = 0.728931 8.18571e-05 Force max component initial, final = 0.517758 6.37762e-05 Final line search alpha, max atom move = 1 6.37762e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29384 | 0.29384 | 0.29384 | 0.0 | 84.12 Neigh | 0.018488 | 0.018488 | 0.018488 | 0.0 | 5.29 Comm | 0.018074 | 0.018074 | 0.018074 | 0.0 | 5.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.08 Other | | 0.01862 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 597693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597693 -516.85073 -516.85073 492.47243 717.0029 -151.67921 912.09361 -516.85073 0 597700 -516.853 -516.853 -42.481332 -3.7397496 -47.906513 -75.797733 -516.853 0 597800 -516.85405 -516.85405 -0.58288579 48.877229 -33.570598 -17.055288 -516.85405 0 597900 -516.85407 -516.85407 1.9405597 1.3591486 2.4556771 2.0068534 -516.85407 0 598000 -516.85407 -516.85407 -0.40247438 -0.079603503 -0.92066908 -0.20715054 -516.85407 0 598100 -516.85407 -516.85407 5.4221041e-05 8.1289577e-05 0.00014429167 -6.2918127e-05 -516.85407 0 598200 -516.85407 -516.85407 4.2201801e-06 -1.11626e-06 -9.5109864e-06 2.3287787e-05 -516.85407 0 598300 -516.85407 -516.85407 -2.6010916e-08 -1.1086472e-07 7.5495136e-08 -4.2663158e-08 -516.85407 0 598384 -516.85407 -516.85407 2.0896032e-09 9.859552e-09 1.3112287e-11 -3.6038546e-09 -516.85407 0 Loop time of 0.709519 on 1 procs for 691 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 = -516.850732051 -516.854072106 -516.854072106 Force two-norm initial, final = 0.96081 9.33237e-12 Force max component initial, final = 0.723561 7.82248e-12 Final line search alpha, max atom move = 1 7.82248e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54525 | 0.54525 | 0.54525 | 0.0 | 76.85 Neigh | 0.070912 | 0.070912 | 0.070912 | 0.0 | 9.99 Comm | 0.034617 | 0.034617 | 0.034617 | 0.0 | 4.88 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.08 Other | | 0.05801 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 598384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598384 -516.7629 -516.7629 515.6301 520.02584 -107.32668 1134.1911 -516.7629 0 598400 -516.7676 -516.7676 84.592784 215.20611 198.41728 -159.84503 -516.7676 0 598500 -516.76835 -516.76835 -6.2621296 -7.4607686 -6.2306288 -5.0949914 -516.76835 0 598600 -516.76837 -516.76837 -1.7405067 -0.13163153 -1.8501142 -3.2397742 -516.76837 0 598700 -516.76837 -516.76837 -0.36048106 -0.10330024 -0.15684326 -0.82129968 -516.76837 0 598800 -516.76837 -516.76837 -0.0051042315 -0.0029005477 -0.0011837286 -0.011228418 -516.76837 0 598900 -516.76837 -516.76837 -0.00021232577 -9.9066207e-05 -0.000191914 -0.0003459971 -516.76837 0 599000 -516.76837 -516.76837 -2.6539151e-07 2.4808108e-06 -2.57015e-06 -7.0683532e-07 -516.76837 0 599049 -516.76837 -516.76837 2.8323708e-07 8.8316447e-08 4.027871e-07 3.586077e-07 -516.76837 0 Loop time of 0.620259 on 1 procs for 665 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.76290328 -516.768368128 -516.768368128 Force two-norm initial, final = 1.04146 4.37737e-10 Force max component initial, final = 0.900064 3.19817e-10 Final line search alpha, max atom move = 1 3.19817e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47326 | 0.47326 | 0.47326 | 0.0 | 76.30 Neigh | 0.052532 | 0.052532 | 0.052532 | 0.0 | 8.47 Comm | 0.029078 | 0.029078 | 0.029078 | 0.0 | 4.69 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.10 Other | | 0.06463 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 599049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599049 -516.68234 -516.68234 387.66205 50.647624 -71.724122 1184.0626 -516.68234 0 599100 -516.68853 -516.68853 11.01484 1.8011435 18.547736 12.69564 -516.68853 0 599200 -516.68874 -516.68874 -1.2015477 -2.0637373 -2.0453074 0.50440167 -516.68874 0 599300 -516.68874 -516.68874 0.60380703 1.8356016 -0.24471081 0.22053027 -516.68874 0 599400 -516.68874 -516.68874 0.036397972 0.048837148 0.017041167 0.043315601 -516.68874 0 599500 -516.68875 -516.68875 -0.0050310234 -0.0036013183 -0.0058626432 -0.0056291085 -516.68875 0 599539 -516.68875 -516.68875 -0.00016229746 -0.00013469682 -0.0001850215 -0.00016717404 -516.68875 0 Loop time of 0.340568 on 1 procs for 490 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.682344187 -516.688745001 -516.688745001 Force two-norm initial, final = 0.999077 2.93707e-07 Force max component initial, final = 0.940036 1.46955e-07 Final line search alpha, max atom move = 1 1.46955e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2607 | 0.2607 | 0.2607 | 0.0 | 76.55 Neigh | 0.018859 | 0.018859 | 0.018859 | 0.0 | 5.54 Comm | 0.011926 | 0.011926 | 0.011926 | 0.0 | 3.50 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.14 Other | | 0.04851 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 599539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599539 -516.61741 -516.61741 175.42114 -462.30411 -60.069495 1048.637 -516.61741 0 599600 -516.62249 -516.62249 46.997765 125.27944 -3.9853156 19.699168 -516.62249 0 599700 -516.62269 -516.62269 -0.18379997 0.92299429 -9.5561775 8.0817833 -516.62269 0 599800 -516.62269 -516.62269 -0.2271305 0.6629426 -0.51768541 -0.82664869 -516.62269 0 599900 -516.62269 -516.62269 0.015540422 -0.38300943 0.20227814 0.22735256 -516.62269 0 600000 -516.62269 -516.62269 0.051326387 -0.011087705 0.061446063 0.1036208 -516.62269 0 600100 -516.62269 -516.62269 0.080392458 -0.0099411378 0.16613159 0.084986919 -516.62269 0 600200 -516.62269 -516.62269 0.013964966 0.026020476 0.0098516179 0.0060228029 -516.62269 0 600300 -516.62269 -516.62269 -0.00089222597 -0.0041522875 -0.0022294926 0.0037051022 -516.62269 0 600400 -516.62269 -516.62269 6.2185542e-06 3.0715194e-06 -4.6606353e-06 2.0244779e-05 -516.62269 0 600500 -516.62269 -516.62269 -7.0828133e-09 -2.2403124e-08 -2.4507352e-09 3.6054197e-09 -516.62269 0 600502 -516.62269 -516.62269 1.8224197e-07 1.759048e-07 1.0973897e-07 2.6108213e-07 -516.62269 0 Loop time of 0.562064 on 1 procs for 963 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.617410935 -516.622688807 -516.622688807 Force two-norm initial, final = 0.960234 2.65177e-10 Force max component initial, final = 0.832845 2.07328e-10 Final line search alpha, max atom move = 1 2.07328e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44635 | 0.44635 | 0.44635 | 0.0 | 79.41 Neigh | 0.021159 | 0.021159 | 0.021159 | 0.0 | 3.76 Comm | 0.019758 | 0.019758 | 0.019758 | 0.0 | 3.52 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.03 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.16 Other | | 0.07374 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600502 -516.56745 -516.56745 31.09255 -809.99255 -60.761564 964.03176 -516.56745 0 600600 -516.57185 -516.57185 -16.50203 -11.943092 18.405563 -55.96856 -516.57185 0 600700 -516.57193 -516.57193 0.54518494 0.13140591 1.0085469 0.49560206 -516.57193 0 600800 -516.57193 -516.57193 0.039504276 0.085813144 -0.040746727 0.073446411 -516.57193 0 600900 -516.57193 -516.57193 -0.02732898 0.076370824 0.019225823 -0.17758359 -516.57193 0 601000 -516.57193 -516.57193 -0.0018576531 -0.01715558 0.012714534 -0.0011319131 -516.57193 0 601100 -516.57193 -516.57193 0.018491816 0.0054133686 0.040357981 0.0097040982 -516.57193 0 601200 -516.57193 -516.57193 0.0016052022 -0.0001906705 0.00047377292 0.0045325042 -516.57193 0 601256 -516.57193 -516.57193 3.3837834e-05 3.3355939e-05 0.00021980962 -0.00015165206 -516.57193 0 Loop time of 0.427342 on 1 procs for 754 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.567451611 -516.571926876 -516.571926876 Force two-norm initial, final = 1.03674 3.60037e-07 Force max component initial, final = 0.765859 1.7465e-07 Final line search alpha, max atom move = 1 1.7465e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.333 | 0.333 | 0.333 | 0.0 | 77.92 Neigh | 0.023461 | 0.023461 | 0.023461 | 0.0 | 5.49 Comm | 0.017359 | 0.017359 | 0.017359 | 0.0 | 4.06 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.05 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.19 Other | | 0.0525 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 601256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601256 -516.53175 -516.53175 -80.965448 -1062.5939 -89.575899 909.27346 -516.53175 0 601300 -516.53538 -516.53538 42.174776 48.0002 40.716132 37.807996 -516.53538 0 601400 -516.53561 -516.53561 -20.789159 9.6458995 -53.724357 -18.28902 -516.53561 0 601500 -516.53561 -516.53561 -2.3489492 -2.6734749 -2.6058947 -1.767478 -516.53561 0 601600 -516.53561 -516.53561 -0.27762508 -0.5311857 0.21442293 -0.51611246 -516.53561 0 601685 -516.53561 -516.53561 -0.012396905 -0.0089579449 -0.027492189 -0.00074058081 -516.53561 0 Loop time of 0.271587 on 1 procs for 429 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.531746044 -516.535613105 -516.535613105 Force two-norm initial, final = 1.1388 3.22591e-05 Force max component initial, final = 0.844331 2.18468e-05 Final line search alpha, max atom move = 1 2.18468e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21043 | 0.21043 | 0.21043 | 0.0 | 77.48 Neigh | 0.017974 | 0.017974 | 0.017974 | 0.0 | 6.62 Comm | 0.010815 | 0.010815 | 0.010815 | 0.0 | 3.98 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.18 Other | | 0.03181 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 601685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601685 -516.51945 -516.51945 -52.649285 26.001619 -323.55509 139.60561 -516.51945 0 601700 -516.51954 -516.51954 3.4252646 1.1625347 10.611053 -1.4977942 -516.51954 0 601800 -516.51957 -516.51957 -0.23217614 -0.35099066 -0.19861173 -0.14692602 -516.51957 0 601900 -516.51957 -516.51957 0.13421665 0.038178395 0.22588148 0.13859008 -516.51957 0 602000 -516.51957 -516.51957 0.00020387176 0.0013803313 -0.00019701362 -0.00057170241 -516.51957 0 602100 -516.51957 -516.51957 1.5512134e-06 -2.546735e-06 4.6216924e-06 2.5786828e-06 -516.51957 0 602181 -516.51957 -516.51957 3.5955929e-08 4.7509207e-08 2.451573e-08 3.5842849e-08 -516.51957 0 Loop time of 0.286499 on 1 procs for 496 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 = -516.519451812 -516.519565289 -516.519565289 Force two-norm initial, final = 0.283156 5.30404e-11 Force max component initial, final = 0.257131 3.77544e-11 Final line search alpha, max atom move = 1 3.77544e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23596 | 0.23596 | 0.23596 | 0.0 | 82.36 Neigh | 0.0049429 | 0.0049429 | 0.0049429 | 0.0 | 1.73 Comm | 0.010338 | 0.010338 | 0.010338 | 0.0 | 3.61 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.16 Other | | 0.03471 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 602181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602181 -516.50485 -516.50485 28.332287 -809.95704 -117.50648 1012.4604 -516.50485 0 602200 -516.50859 -516.50859 82.111336 130.05823 59.036173 57.239605 -516.50859 0 602300 -516.50947 -516.50947 -3.6666142 -5.9291841 -2.6018039 -2.4688546 -516.50947 0 602400 -516.50948 -516.50948 0.81375513 -1.3697803 2.75676 1.0542857 -516.50948 0 602496 -516.50949 -516.50949 0.099134871 0.085199654 -0.0037872185 0.21599218 -516.50949 0 Loop time of 0.20375 on 1 procs for 315 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.504846346 -516.50948577 -516.50948577 Force two-norm initial, final = 1.06694 0.00025115 Force max component initial, final = 0.804618 0.000171614 Final line search alpha, max atom move = 1 0.000171614 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1465 | 0.1465 | 0.1465 | 0.0 | 71.90 Neigh | 0.026076 | 0.026076 | 0.026076 | 0.0 | 12.80 Comm | 0.008661 | 0.008661 | 0.008661 | 0.0 | 4.25 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.15 Other | | 0.02215 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 602496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602496 -516.52104 -516.52104 -89.89989 -684.84197 -215.78909 630.93139 -516.52104 0 602500 -516.52164 -516.52164 668.5793 617.4367 533.85772 854.44347 -516.52164 0 602600 -516.52258 -516.52258 -5.2150748 -3.3090574 -5.9534645 -6.3827023 -516.52258 0 602700 -516.52259 -516.52259 0.32700972 -1.2968332 1.3352454 0.94261699 -516.52259 0 602800 -516.52259 -516.52259 0.046865548 -0.053143011 0.055122991 0.13861666 -516.52259 0 602900 -516.52259 -516.52259 0.020750814 0.039003273 0.0080382655 0.015210905 -516.52259 0 603000 -516.52259 -516.52259 3.2512086e-05 3.6584944e-05 3.7815937e-05 2.3135376e-05 -516.52259 0 603020 -516.52259 -516.52259 4.049693e-05 5.2368783e-05 2.0699102e-05 4.8422904e-05 -516.52259 0 Loop time of 0.328906 on 1 procs for 524 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.521043046 -516.522590135 -516.522590135 Force two-norm initial, final = 0.77719 7.07813e-08 Force max component initial, final = 0.544388 4.16389e-08 Final line search alpha, max atom move = 1 4.16389e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26147 | 0.26147 | 0.26147 | 0.0 | 79.50 Neigh | 0.016585 | 0.016585 | 0.016585 | 0.0 | 5.04 Comm | 0.012454 | 0.012454 | 0.012454 | 0.0 | 3.79 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.04 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.16 Other | | 0.03774 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603020 -516.54686 -516.54686 -183.07917 -626.69437 -253.82154 331.27839 -516.54686 0 603100 -516.54729 -516.54729 -26.593761 -36.822054 -16.058473 -26.900755 -516.54729 0 603200 -516.5473 -516.5473 0.14868946 0.33081483 0.37160395 -0.2563504 -516.5473 0 603300 -516.5473 -516.5473 0.21377318 0.705768 -0.16386586 0.099417396 -516.5473 0 603400 -516.5473 -516.5473 0.24578758 -0.31976827 0.60676698 0.45036405 -516.5473 0 603500 -516.5473 -516.5473 -0.0023794008 -0.0061326565 -0.030243459 0.029237913 -516.5473 0 603600 -516.5473 -516.5473 -3.9364829e-05 -0.0002821275 0.00012381843 4.0214587e-05 -516.5473 0 603700 -516.5473 -516.5473 -6.6541948e-06 -4.7692737e-06 -3.0435529e-05 1.5242218e-05 -516.5473 0 603779 -516.5473 -516.5473 1.1144287e-06 2.29051e-07 2.0907622e-06 1.0234727e-06 -516.5473 0 Loop time of 0.449055 on 1 procs for 759 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.546861652 -516.547300499 -516.547300499 Force two-norm initial, final = 0.605055 1.89001e-09 Force max component initial, final = 0.498185 1.66198e-09 Final line search alpha, max atom move = 1 1.66198e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33635 | 0.33635 | 0.33635 | 0.0 | 74.90 Neigh | 0.019235 | 0.019235 | 0.019235 | 0.0 | 4.28 Comm | 0.016426 | 0.016426 | 0.016426 | 0.0 | 3.66 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.16 Other | | 0.0762 | | | 16.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603779 -516.57674 -516.57674 -181.01573 -521.85706 -220.90791 199.71777 -516.57674 0 603800 -516.5769 -516.5769 -9.9388835 -41.693332 38.282912 -26.406231 -516.5769 0 603900 -516.57691 -516.57691 -0.16170856 -1.029825 0.32235889 0.22234038 -516.57691 0 604000 -516.57691 -516.57691 0.027078323 0.062292804 -0.12468669 0.14362886 -516.57691 0 604100 -516.57691 -516.57691 0.0034953059 0.0089304724 -0.00093870665 0.0024941518 -516.57691 0 604200 -516.57691 -516.57691 0.00031797344 0.00084532954 0.0038362268 -0.003727636 -516.57691 0 604300 -516.57691 -516.57691 1.2541479e-06 1.3800454e-06 1.0740754e-06 1.3083229e-06 -516.57691 0 604316 -516.57691 -516.57691 1.5520382e-08 -1.1678182e-07 -3.0736033e-08 1.94079e-07 -516.57691 0 Loop time of 0.385304 on 1 procs for 537 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.576739425 -516.576912328 -516.576912328 Force two-norm initial, final = 0.480815 1.93103e-10 Force max component initial, final = 0.41482 1.54243e-10 Final line search alpha, max atom move = 1 1.54243e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32901 | 0.32901 | 0.32901 | 0.0 | 85.39 Neigh | 0.0023892 | 0.0023892 | 0.0023892 | 0.0 | 0.62 Comm | 0.012076 | 0.012076 | 0.012076 | 0.0 | 3.13 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.14 Other | | 0.04115 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604316 -516.60602 -516.60602 -203.43492 -460.36798 -192.60296 42.666174 -516.60602 0 604400 -516.60605 -516.60605 0.74413114 0.028352882 1.703855 0.50018556 -516.60605 0 604489 -516.60605 -516.60605 -0.018624216 -0.026821916 0.0098780856 -0.038928817 -516.60605 0 Loop time of 0.087528 on 1 procs for 173 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 = -516.606016432 -516.606052451 -516.606052451 Force two-norm initial, final = 0.398411 4.60328e-05 Force max component initial, final = 0.365913 3.09368e-05 Final line search alpha, max atom move = 1 3.09368e-05 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071851 | 0.071851 | 0.071851 | 0.0 | 82.09 Neigh | 0.0014594 | 0.0014594 | 0.0014594 | 0.0 | 1.67 Comm | 0.0032902 | 0.0032902 | 0.0032902 | 0.0 | 3.76 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.04 Modify | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.18 Other | | 0.01073 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 604489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604489 -516.62864 -516.62864 -243.38313 -436.40626 -169.8388 -123.90432 -516.62864 0 604500 -516.62869 -516.62869 -26.579616 18.910261 -99.29167 0.64256066 -516.62869 0 604600 -516.62869 -516.62869 0.1596291 0.19327649 -0.004030768 0.28964158 -516.62869 0 604700 -516.62869 -516.62869 0.093944675 -0.31457205 0.19219408 0.404212 -516.62869 0 604800 -516.62869 -516.62869 0.0084378029 -0.020615062 0.00083228606 0.045096185 -516.62869 0 604900 -516.62869 -516.62869 0.00084498255 0.0059411758 -0.0078825625 0.0044763344 -516.62869 0 605000 -516.62869 -516.62869 2.8452111e-06 0.00019149303 -0.00012431383 -5.8643571e-05 -516.62869 0 605100 -516.62869 -516.62869 9.2950585e-08 2.1483849e-07 1.334567e-07 -6.944343e-08 -516.62869 0 605150 -516.62869 -516.62869 6.232016e-08 1.2888033e-07 3.4970208e-08 2.3109937e-08 -516.62869 0 Loop time of 0.397446 on 1 procs for 661 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.628639233 -516.628694451 -516.628694451 Force two-norm initial, final = 0.385877 1.07985e-10 Force max component initial, final = 0.346832 1.02427e-10 Final line search alpha, max atom move = 1 1.02427e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33142 | 0.33142 | 0.33142 | 0.0 | 83.39 Neigh | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.31 Comm | 0.012794 | 0.012794 | 0.012794 | 0.0 | 3.22 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.04 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.15 Other | | 0.05126 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 605150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605150 -516.64158 -516.64158 -155.03334 -276.57478 -104.49199 -84.033266 -516.64158 0 605200 -516.64161 -516.64161 0.038024251 0.82507906 -1.9731038 1.2620975 -516.64161 0 605300 -516.64161 -516.64161 2.091357 1.2347745 2.3693408 2.6699557 -516.64161 0 605400 -516.64161 -516.64161 0.025120372 -0.10741872 -0.13453402 0.31731385 -516.64161 0 605416 -516.64161 -516.64161 -0.16936581 -0.27932447 0.04314745 -0.27192042 -516.64161 0 Loop time of 0.138376 on 1 procs for 266 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 = -516.641584887 -516.641609054 -516.641609054 Force two-norm initial, final = 0.244912 0.000361281 Force max component initial, final = 0.219778 0.000221963 Final line search alpha, max atom move = 1 0.000221963 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11505 | 0.11505 | 0.11505 | 0.0 | 83.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050561 | 0.0050561 | 0.0050561 | 0.0 | 3.65 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.17 Other | | 0.01799 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605416 -516.64553 -516.64553 -42.625676 -81.198696 -31.257243 -15.42109 -516.64553 0 605500 -516.64553 -516.64553 0.037113015 0.023184115 0.041543028 0.046611901 -516.64553 0 605600 -516.64553 -516.64553 0.0074318026 0.011021006 0.006494069 0.0047803332 -516.64553 0 605700 -516.64553 -516.64553 0.0093721317 0.0062378568 0.010574922 0.011303616 -516.64553 0 605792 -516.64553 -516.64553 0.00029591207 0.00025298504 0.00034971098 0.00028504018 -516.64553 0 Loop time of 0.248272 on 1 procs for 376 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.645531863 -516.645533104 -516.645533104 Force two-norm initial, final = 0.070272 4.19002e-07 Force max component initial, final = 0.0645186 2.77866e-07 Final line search alpha, max atom move = 1 2.77866e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20665 | 0.20665 | 0.20665 | 0.0 | 83.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074434 | 0.0074434 | 0.0074434 | 0.0 | 3.00 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.14 Other | | 0.03376 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605792 -516.64106 -516.64106 48.922995 92.759797 35.7713 18.237886 -516.64106 0 605800 -516.64106 -516.64106 1.2237509 1.0265639 1.6325623 1.0121264 -516.64106 0 605900 -516.64106 -516.64106 -0.071073851 -0.034781707 -0.13169318 -0.046746667 -516.64106 0 606000 -516.64106 -516.64106 0.037863069 0.22949244 -0.016960966 -0.098942262 -516.64106 0 606100 -516.64106 -516.64106 -0.008042384 0.0029292608 -0.019597781 -0.0074586315 -516.64106 0 606159 -516.64106 -516.64106 3.4119152e-06 0.0047542964 0.0016300144 -0.006374075 -516.64106 0 Loop time of 0.191619 on 1 procs for 367 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.641063104 -516.641064756 -516.641064756 Force two-norm initial, final = 0.0803886 6.52119e-06 Force max component initial, final = 0.0737031 5.06472e-06 Final line search alpha, max atom move = 1 5.06472e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1592 | 0.1592 | 0.1592 | 0.0 | 83.08 Neigh | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.24 Comm | 0.0072441 | 0.0072441 | 0.0072441 | 0.0 | 3.78 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.04 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.18 Other | | 0.02428 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 606159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606159 -516.62751 -516.62751 162.58364 289.45836 109.32916 88.963402 -516.62751 0 606200 -516.62754 -516.62754 2.9479963 3.0929622 1.8999729 3.8510537 -516.62754 0 606300 -516.62754 -516.62754 -0.018265145 0.053437136 -0.029998237 -0.078234335 -516.62754 0 606400 -516.62754 -516.62754 0.021324188 0.046219948 0.032030881 -0.014278265 -516.62754 0 606500 -516.62754 -516.62754 -0.00021579533 0.0026095425 0.00041645774 -0.0036733862 -516.62754 0 606522 -516.62754 -516.62754 4.7341972e-05 0.00045182663 0.00014416056 -0.00045396127 -516.62754 0 Loop time of 0.230574 on 1 procs for 363 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.627510086 -516.627536992 -516.627536992 Force two-norm initial, final = 0.256534 3.67226e-06 Force max component initial, final = 0.229998 8.88912e-07 Final line search alpha, max atom move = 1 8.88912e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19874 | 0.19874 | 0.19874 | 0.0 | 86.19 Neigh | 0.0014784 | 0.0014784 | 0.0014784 | 0.0 | 0.64 Comm | 0.0069749 | 0.0069749 | 0.0069749 | 0.0 | 3.03 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.14 Other | | 0.02297 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606522 -516.60426 -516.60426 241.07791 438.15162 171.6371 113.445 -516.60426 0 606600 -516.60431 -516.60431 -3.2931243 -0.26040953 -3.0090661 -6.6098973 -516.60431 0 606700 -516.60431 -516.60431 0.064610878 -0.24254067 -0.19590302 0.63227632 -516.60431 0 606800 -516.60431 -516.60431 0.00060321821 0.00032719004 0.0031697779 -0.0016873132 -516.60431 0 606900 -516.60431 -516.60431 3.2843375e-08 -2.5835998e-07 -2.5645858e-07 6.1334868e-07 -516.60431 0 606949 -516.60431 -516.60431 8.1560691e-10 -1.1427009e-08 4.5596859e-09 9.3141434e-09 -516.60431 0 Loop time of 0.26498 on 1 procs for 427 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.604261785 -516.604312953 -516.604312953 Force two-norm initial, final = 0.38538 1.62841e-11 Force max component initial, final = 0.348176 9.08044e-12 Final line search alpha, max atom move = 1 9.08044e-12 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20041 | 0.20041 | 0.20041 | 0.0 | 75.63 Neigh | 0.0056753 | 0.0056753 | 0.0056753 | 0.0 | 2.14 Comm | 0.019753 | 0.019753 | 0.019753 | 0.0 | 7.45 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.17 Other | | 0.03864 | | | 14.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 606949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606949 -516.57492 -516.57492 202.88851 463.74662 194.55613 -49.63724 -516.57492 0 607000 -516.57496 -516.57496 0.048743057 -0.66072891 0.71828671 0.08867137 -516.57496 0 607100 -516.57496 -516.57496 0.08456281 0.0058597483 0.18702036 0.060808325 -516.57496 0 607200 -516.57496 -516.57496 0.022881367 0.017112672 0.019854097 0.031677331 -516.57496 0 607300 -516.57496 -516.57496 0.00045206323 0.00080450854 -0.00049098889 0.00104267 -516.57496 0 607400 -516.57496 -516.57496 -3.9976649e-08 -2.1299204e-07 4.5069388e-07 -3.5763179e-07 -516.57496 0 607500 -516.57496 -516.57496 -7.3711171e-09 -5.6456399e-09 -5.9138453e-09 -1.0553866e-08 -516.57496 0 607533 -516.57496 -516.57496 -4.7024183e-09 -9.757556e-09 -5.1874544e-10 -3.8309535e-09 -516.57496 0 Loop time of 0.400021 on 1 procs for 584 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.574924114 -516.574963736 -516.574963736 Force two-norm initial, final = 0.402015 1.00623e-11 Force max component initial, final = 0.368563 7.75453e-12 Final line search alpha, max atom move = 1 7.75453e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32531 | 0.32531 | 0.32531 | 0.0 | 81.32 Neigh | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.35 Comm | 0.011737 | 0.011737 | 0.011737 | 0.0 | 2.93 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.14 Other | | 0.06091 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 607533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607533 -516.54533 -516.54533 189.74537 533.58614 225.46619 -189.81622 -516.54533 0 607600 -516.5455 -516.5455 6.9595212 14.094228 2.4253945 4.3589414 -516.5455 0 607700 -516.5455 -516.5455 0.39793039 1.1282881 -0.4847032 0.55020625 -516.5455 0 607800 -516.5455 -516.5455 -0.0239295 -0.10154425 0.030402688 -0.00064693925 -516.5455 0 607895 -516.5455 -516.5455 -0.029442879 -0.055068961 -0.0062643691 -0.026995307 -516.5455 0 Loop time of 0.251474 on 1 procs for 362 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.545330262 -516.545504288 -516.545504288 Force two-norm initial, final = 0.487392 4.91089e-05 Force max component initial, final = 0.424111 4.37669e-05 Final line search alpha, max atom move = 1 4.37669e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20799 | 0.20799 | 0.20799 | 0.0 | 82.71 Neigh | 0.0088229 | 0.0088229 | 0.0088229 | 0.0 | 3.51 Comm | 0.0083959 | 0.0083959 | 0.0083959 | 0.0 | 3.34 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.14 Other | | 0.02587 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 607895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607895 -516.52087 -516.52087 200.90969 645.22619 260.84251 -303.33964 -516.52087 0 607900 -516.52109 -516.52109 -194.62062 -172.07967 212.03492 -623.81711 -516.52109 0 608000 -516.52129 -516.52129 -3.001764 -2.2745691 -0.65492371 -6.0757991 -516.52129 0 608100 -516.52129 -516.52129 0.77119262 0.54333497 -0.040388623 1.8106315 -516.52129 0 608200 -516.52129 -516.52129 0.12734207 0.41320297 -0.0043300673 -0.026846701 -516.52129 0 608300 -516.52129 -516.52129 0.022823961 0.021441306 0.049921153 -0.0028905762 -516.52129 0 608400 -516.52129 -516.52129 8.8678849e-05 -8.1602577e-05 8.1410578e-05 0.00026622855 -516.52129 0 608500 -516.52129 -516.52129 3.2497336e-06 3.4261601e-06 -3.0059347e-06 9.3289755e-06 -516.52129 0 608600 -516.52129 -516.52129 -3.1926127e-08 -4.8401685e-08 -2.5318477e-08 -2.2058221e-08 -516.52129 0 608671 -516.52129 -516.52129 1.4703359e-09 -4.4752497e-09 -1.5830296e-08 2.4716553e-08 -516.52129 0 Loop time of 0.50468 on 1 procs for 776 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.520865852 -516.521288659 -516.521288659 Force two-norm initial, final = 0.608949 2.49632e-11 Force max component initial, final = 0.512887 1.96515e-11 Final line search alpha, max atom move = 1 1.96515e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42163 | 0.42163 | 0.42163 | 0.0 | 83.54 Neigh | 0.015791 | 0.015791 | 0.015791 | 0.0 | 3.13 Comm | 0.016225 | 0.016225 | 0.016225 | 0.0 | 3.21 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.03 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.14 Other | | 0.05018 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 608671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608671 -516.50791 -516.50791 145.21508 729.01785 240.33756 -533.71018 -516.50791 0 608700 -516.50914 -516.50914 17.727895 15.846993 51.165796 -13.829103 -516.50914 0 608800 -516.50931 -516.50931 0.21237905 1.9535716 0.37916816 -1.6956026 -516.50931 0 608900 -516.50931 -516.50931 -1.2495364 -2.2344092 -0.26682618 -1.2473739 -516.50931 0 609000 -516.50931 -516.50931 -0.066481451 -0.038731366 -0.057176982 -0.103536 -516.50931 0 609100 -516.50931 -516.50931 0.0030054266 -0.023121917 -0.010836106 0.042974303 -516.50931 0 609200 -516.50931 -516.50931 -0.0057614575 -0.0059959518 -0.0086298303 -0.0026585905 -516.50931 0 609300 -516.50931 -516.50931 -0.00088484706 -0.00057199278 -0.0011393201 -0.0009432283 -516.50931 0 609400 -516.50931 -516.50931 1.0590409e-05 -0.00010087015 0.00012249321 1.0148171e-05 -516.50931 0 609500 -516.50931 -516.50931 4.1876524e-09 9.1197361e-09 7.1157645e-09 -3.6725433e-09 -516.50931 0 609546 -516.50931 -516.50931 1.6740664e-09 -7.2095369e-09 7.8195451e-09 4.4121911e-09 -516.50931 0 Loop time of 0.546916 on 1 procs for 875 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 = -516.50790919 -516.509307486 -516.509307486 Force two-norm initial, final = 0.756028 1.17821e-11 Force max component initial, final = 0.579528 6.21566e-12 Final line search alpha, max atom move = 1 6.21566e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44229 | 0.44229 | 0.44229 | 0.0 | 80.87 Neigh | 0.018005 | 0.018005 | 0.018005 | 0.0 | 3.29 Comm | 0.020109 | 0.020109 | 0.020109 | 0.0 | 3.68 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.17 Other | | 0.0654 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 609546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609546 -516.51689 -516.51689 13.371197 790.28384 147.00498 -897.17523 -516.51689 0 609600 -516.52097 -516.52097 -41.538932 128.4529 -79.529234 -173.54047 -516.52097 0 609700 -516.52114 -516.52114 20.857791 -27.715399 8.8045078 81.484264 -516.52114 0 609800 -516.52115 -516.52115 2.9143809 4.8969924 2.8982467 0.94790365 -516.52115 0 609900 -516.52115 -516.52115 -0.33380383 -0.34804233 -0.40874541 -0.24462374 -516.52115 0 610000 -516.52115 -516.52115 0.028060906 0.011073896 0.033557979 0.039550844 -516.52115 0 610100 -516.52115 -516.52115 0.0014802322 0.0027585885 0.00094473612 0.00073737204 -516.52115 0 610200 -516.52115 -516.52115 6.2866599e-06 -4.8392459e-05 5.0588244e-05 1.6664195e-05 -516.52115 0 610254 -516.52115 -516.52115 -7.5463378e-06 -7.5750906e-06 -9.1913332e-06 -5.8725897e-06 -516.52115 0 Loop time of 0.434103 on 1 procs for 708 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 = -516.51689106 -516.521150871 -516.521150871 Force two-norm initial, final = 0.984637 1.06179e-08 Force max component initial, final = 0.713167 7.30454e-09 Final line search alpha, max atom move = 1 7.30454e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33137 | 0.33137 | 0.33137 | 0.0 | 76.33 Neigh | 0.035082 | 0.035082 | 0.035082 | 0.0 | 8.08 Comm | 0.016992 | 0.016992 | 0.016992 | 0.0 | 3.91 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.15 Other | | 0.04987 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610254 -516.55165 -516.55165 62.503135 1044.5857 90.036889 -947.11323 -516.55165 0 610300 -516.5563 -516.5563 14.690182 67.02152 -14.044398 -8.9065762 -516.5563 0 610400 -516.55652 -516.55652 -8.2100549 -5.8897078 -1.1298371 -17.61062 -516.55652 0 610500 -516.55652 -516.55652 2.1694199 1.1799245 5.1468642 0.18147114 -516.55652 0 610600 -516.55652 -516.55652 0.30493147 0.23515654 0.79653684 -0.11689898 -516.55652 0 610700 -516.55652 -516.55652 -0.22381752 -0.60431205 0.50200418 -0.5691447 -516.55652 0 610800 -516.55652 -516.55652 0.0013137287 -0.0077938905 0.018213213 -0.0064781364 -516.55652 0 610900 -516.55652 -516.55652 0.00084293436 0.0014679421 0.00060035223 0.0004605088 -516.55652 0 610996 -516.55652 -516.55652 1.0720638e-05 5.5176005e-06 5.8086625e-06 2.083565e-05 -516.55652 0 Loop time of 0.433319 on 1 procs for 742 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.5516454 -516.556524106 -516.556524106 Force two-norm initial, final = 1.14903 5.78801e-08 Force max component initial, final = 0.830136 1.65628e-08 Final line search alpha, max atom move = 1 1.65628e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33839 | 0.33839 | 0.33839 | 0.0 | 78.09 Neigh | 0.023226 | 0.023226 | 0.023226 | 0.0 | 5.36 Comm | 0.017147 | 0.017147 | 0.017147 | 0.0 | 3.96 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.17 Other | | 0.05368 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9436 ave 9436 max 9436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9436 Ave neighs/atom = 81.3448 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 : 610996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610996 -516.60772 -516.60772 -85.113389 799.39493 47.054511 -1101.7896 -516.60772 0 611000 -516.61053 -516.61053 1244.9432 1466.5916 941.89432 1326.3438 -516.61053 0 611100 -516.61427 -516.61427 20.44303 22.052974 101.89119 -62.615075 -516.61427 0 611200 -516.61437 -516.61437 1.5962076 -0.49702082 1.2687253 4.0169184 -516.61437 0 611300 -516.61437 -516.61437 -0.62620896 -2.7462465 0.61764938 0.24997021 -516.61437 0 611400 -516.61437 -516.61437 0.0063683201 -0.051022149 0.058896406 0.011230703 -516.61437 0 611500 -516.61437 -516.61437 -0.004984496 -0.022206409 -0.016478723 0.023731645 -516.61437 0 611572 -516.61437 -516.61437 -0.00029117269 -0.00024929485 -0.00022678604 -0.00039743718 -516.61437 0 Loop time of 0.39287 on 1 procs for 576 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.607717172 -516.61437237 -516.61437237 Force two-norm initial, final = 1.11918 4.62639e-07 Force max component initial, final = 0.875391 3.15838e-07 Final line search alpha, max atom move = 1 3.15838e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30522 | 0.30522 | 0.30522 | 0.0 | 77.69 Neigh | 0.030751 | 0.030751 | 0.030751 | 0.0 | 7.83 Comm | 0.016818 | 0.016818 | 0.016818 | 0.0 | 4.28 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.14 Other | | 0.03943 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 611572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611572 -516.68895 -516.68895 -315.4875 377.77879 0.28814581 -1324.5294 -516.68895 0 611600 -516.69712 -516.69712 -237.88119 -183.83011 -472.54504 -57.268421 -516.69712 0 611700 -516.6981 -516.6981 -6.2044389 -10.091836 -9.0322147 0.51073444 -516.6981 0 611800 -516.69811 -516.69811 -3.7822388 -5.7806282 -2.9793145 -2.5867737 -516.69811 0 611900 -516.69811 -516.69811 -0.27349167 -0.2424597 -0.33658216 -0.24143314 -516.69811 0 612000 -516.69811 -516.69811 0.0044329427 0.014084582 -0.00051525815 -0.00027049576 -516.69811 0 612100 -516.69811 -516.69811 0.0033157809 0.0030247257 0.004666479 0.0022561381 -516.69811 0 612200 -516.69811 -516.69811 1.1319592e-05 3.0038656e-05 2.1490303e-05 -1.7570183e-05 -516.69811 0 612300 -516.69811 -516.69811 -9.1996504e-07 -9.4943192e-07 -8.3625173e-07 -9.7421146e-07 -516.69811 0 612332 -516.69811 -516.69811 4.0177459e-08 -1.0302304e-07 1.4537174e-07 7.8183671e-08 -516.69811 0 Loop time of 0.488127 on 1 procs for 760 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.688952753 -516.698110596 -516.698110596 Force two-norm initial, final = 1.14734 8.8651e-10 Force max component initial, final = 1.05198 1.95591e-10 Final line search alpha, max atom move = 1 1.95591e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38033 | 0.38033 | 0.38033 | 0.0 | 77.92 Neigh | 0.031061 | 0.031061 | 0.031061 | 0.0 | 6.36 Comm | 0.020326 | 0.020326 | 0.020326 | 0.0 | 4.16 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.17 Other | | 0.05541 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 612332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612332 -516.79341 -516.79341 -428.80692 -85.460816 107.19892 -1308.1589 -516.79341 0 612400 -516.80052 -516.80052 -12.144426 15.250059 -21.202552 -30.480786 -516.80052 0 612500 -516.80079 -516.80079 -5.6429276 -10.087923 -3.1486391 -3.6922213 -516.80079 0 612600 -516.80081 -516.80081 0.76990233 0.89236987 0.52140365 0.89593347 -516.80081 0 612700 -516.80081 -516.80081 -0.02658552 -0.053092252 0.01061589 -0.037280199 -516.80081 0 612800 -516.80081 -516.80081 0.00056307422 0.011257956 -0.0033331178 -0.0062356157 -516.80081 0 612849 -516.80081 -516.80081 -1.869296e-06 0.0002447399 -0.00064575544 0.00039540765 -516.80081 0 Loop time of 0.36679 on 1 procs for 517 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.793405033 -516.800808197 -516.800808197 Force two-norm initial, final = 1.09969 1.33254e-06 Force max component initial, final = 1.03846 5.1236e-07 Final line search alpha, max atom move = 1 5.1236e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27653 | 0.27653 | 0.27653 | 0.0 | 75.39 Neigh | 0.028589 | 0.028589 | 0.028589 | 0.0 | 7.79 Comm | 0.01323 | 0.01323 | 0.01323 | 0.0 | 3.61 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.14 Other | | 0.04785 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612849 -516.90245 -516.90245 -504.08756 -519.12159 209.95202 -1203.0931 -516.90245 0 612900 -516.90764 -516.90764 -40.166632 -0.63304265 -165.74128 45.874423 -516.90764 0 613000 -516.90781 -516.90781 -15.062293 -34.404204 20.600927 -31.383601 -516.90781 0 613100 -516.90782 -516.90782 -1.0161208 -0.3438646 -1.6185719 -1.0859258 -516.90782 0 613200 -516.90782 -516.90782 -0.015462372 -0.039097399 -0.015085252 0.0077955337 -516.90782 0 613300 -516.90782 -516.90782 8.9720971e-05 7.9450234e-05 5.5468552e-05 0.00013424413 -516.90782 0 613335 -516.90782 -516.90782 -4.6247142e-05 0.00088363761 -0.00056450843 -0.00045787061 -516.90782 0 Loop time of 0.410235 on 1 procs for 486 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.902451149 -516.907821058 -516.907821058 Force two-norm initial, final = 1.0992 9.13188e-07 Force max component initial, final = 0.954659 7.0103e-07 Final line search alpha, max atom move = 1 7.0103e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29514 | 0.29514 | 0.29514 | 0.0 | 71.94 Neigh | 0.040294 | 0.040294 | 0.040294 | 0.0 | 9.82 Comm | 0.023605 | 0.023605 | 0.023605 | 0.0 | 5.75 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.13 Other | | 0.05057 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 613335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613335 -516.997 -516.997 -494.82044 -732.314 237.98596 -990.13328 -516.997 0 613400 -517.00017 -517.00017 -11.389672 -14.078206 -9.9820317 -10.108778 -517.00017 0 613500 -517.00027 -517.00027 -3.7226169 -9.8039767 5.3465256 -6.7103995 -517.00027 0 613600 -517.00027 -517.00027 -0.41070846 1.8080263 0.2629961 -3.3031478 -517.00027 0 613700 -517.00027 -517.00027 0.82086724 0.82279252 0.64041667 0.99939251 -517.00027 0 613800 -517.00027 -517.00027 0.0037453819 0.011233339 0.0068056377 -0.0068028311 -517.00027 0 613900 -517.00027 -517.00027 0.00011544945 0.00014087326 0.00014572107 5.9754021e-05 -517.00027 0 614000 -517.00027 -517.00027 8.4908973e-06 1.0668801e-05 5.3123013e-05 -3.8319122e-05 -517.00027 0 614100 -517.00027 -517.00027 -8.8975181e-07 -3.5927901e-07 -1.4115504e-06 -8.9842604e-07 -517.00027 0 614200 -517.00027 -517.00027 -1.3792131e-08 -9.0020484e-09 -4.7374474e-09 -2.7636896e-08 -517.00027 0 614201 -517.00027 -517.00027 1.8111032e-09 -2.6314254e-09 4.1467334e-09 3.9180015e-09 -517.00027 0 Loop time of 0.585332 on 1 procs for 866 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.996997792 -517.000270799 -517.000270799 Force two-norm initial, final = 1.02712 8.67154e-12 Force max component initial, final = 0.785397 3.28766e-12 Final line search alpha, max atom move = 1 3.28766e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44968 | 0.44968 | 0.44968 | 0.0 | 76.83 Neigh | 0.022751 | 0.022751 | 0.022751 | 0.0 | 3.89 Comm | 0.019948 | 0.019948 | 0.019948 | 0.0 | 3.41 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.0093915 | 0.0093915 | 0.0093915 | 0.0 | 1.60 Other | | 0.08338 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9397 Ave neighs/atom = 81.0086 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 : 614201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614201 -517.06035 -517.06035 -376.78503 -765.54339 316.66387 -681.47557 -517.06035 0 614300 -517.06181 -517.06181 2.7451322 3.5534216 2.7862768 1.8956982 -517.06181 0 614400 -517.06182 -517.06182 0.3650847 -0.91501155 1.2098653 0.80040038 -517.06182 0 614500 -517.06182 -517.06182 -0.2897702 -0.2581777 -0.43584834 -0.17528456 -517.06182 0 614600 -517.06182 -517.06182 -0.11168667 -0.10176254 -0.11820542 -0.11509206 -517.06182 0 614700 -517.06182 -517.06182 0.00035910544 0.00035730117 4.7539252e-05 0.00067247588 -517.06182 0 614800 -517.06182 -517.06182 -5.7075634e-06 0.00013935127 -0.00033983821 0.00018336426 -517.06182 0 614900 -517.06182 -517.06182 4.4553964e-05 7.1511638e-05 2.5298373e-05 3.6851881e-05 -517.06182 0 615000 -517.06182 -517.06182 -2.1062892e-09 -9.3002984e-09 2.402954e-09 5.7847674e-10 -517.06182 0 615086 -517.06182 -517.06182 -3.2347111e-10 -1.8865259e-09 5.4463978e-10 3.7147281e-10 -517.06182 0 Loop time of 0.699896 on 1 procs for 885 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.060353066 -517.06181712 -517.06181712 Force two-norm initial, final = 0.86718 2.82783e-12 Force max component initial, final = 0.607071 1.49608e-12 Final line search alpha, max atom move = 1 1.49608e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56623 | 0.56623 | 0.56623 | 0.0 | 80.90 Neigh | 0.017686 | 0.017686 | 0.017686 | 0.0 | 2.53 Comm | 0.02082 | 0.02082 | 0.02082 | 0.0 | 2.97 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.13 Other | | 0.0941 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9397 Ave neighs/atom = 81.0086 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 : 615086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615086 -517.08278 -517.08278 -171.74551 -676.74092 466.71586 -305.21147 -517.08278 0 615100 -517.08307 -517.08307 -22.86547 -21.55759 -22.931109 -24.107712 -517.08307 0 615200 -517.08311 -517.08311 2.8217993 -11.700474 6.5392571 13.626615 -517.08311 0 615300 -517.08311 -517.08311 0.45669764 0.39289674 0.74546238 0.23173379 -517.08311 0 615400 -517.08311 -517.08311 -0.023927111 -0.22867296 -0.19073803 0.34762965 -517.08311 0 615500 -517.08311 -517.08311 0.30779655 0.3158413 0.081135457 0.5264129 -517.08311 0 615600 -517.08311 -517.08311 0.0029172621 0.0027205025 -0.0014733394 0.0075046233 -517.08311 0 615700 -517.08311 -517.08311 0.0065885301 0.0089280416 0.0017802737 0.0090572749 -517.08311 0 615800 -517.08311 -517.08311 1.4597345e-08 1.0605295e-05 8.9954358e-06 -1.9556939e-05 -517.08311 0 615900 -517.08311 -517.08311 -4.1845645e-07 -8.3404294e-07 -1.3262741e-07 -2.8869901e-07 -517.08311 0 615983 -517.08311 -517.08311 5.6877239e-10 -1.1600688e-09 2.5097595e-09 3.5662643e-10 -517.08311 0 Loop time of 0.555338 on 1 procs for 897 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.082776408 -517.083114183 -517.083114183 Force two-norm initial, final = 0.698234 3.02377e-12 Force max component initial, final = 0.53654 1.98912e-12 Final line search alpha, max atom move = 1 1.98912e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46668 | 0.46668 | 0.46668 | 0.0 | 84.03 Neigh | 0.0050826 | 0.0050826 | 0.0050826 | 0.0 | 0.92 Comm | 0.018587 | 0.018587 | 0.018587 | 0.0 | 3.35 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.17 Other | | 0.0639 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 615983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615983 -517.06081 -517.06081 -11.206648 -580.42409 503.73327 43.070881 -517.06081 0 616000 -517.06095 -517.06095 -9.5197673 -21.617215 1.1778177 -8.1199044 -517.06095 0 616100 -517.06095 -517.06095 -0.29859711 -0.59387097 0.70841381 -1.0103342 -517.06095 0 616200 -517.06095 -517.06095 -0.25073363 -0.96079225 -0.28293194 0.4915233 -517.06095 0 616300 -517.06095 -517.06095 -0.054266336 0.10863386 -0.071409019 -0.20002385 -517.06095 0 616400 -517.06095 -517.06095 0.0033365749 -0.005082123 0.011286715 0.0038051331 -517.06095 0 616500 -517.06095 -517.06095 0.0026981233 -0.0039783008 0.013069315 -0.00099664459 -517.06095 0 616526 -517.06095 -517.06095 0.0018075477 0.007423464 -0.0040932409 0.0020924201 -517.06095 0 Loop time of 0.3144 on 1 procs for 543 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 = -517.060813946 -517.060952108 -517.060952108 Force two-norm initial, final = 0.610917 7.17785e-06 Force max component initial, final = 0.460136 5.88656e-06 Final line search alpha, max atom move = 1 5.88656e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26136 | 0.26136 | 0.26136 | 0.0 | 83.13 Neigh | 0.002188 | 0.002188 | 0.002188 | 0.0 | 0.70 Comm | 0.011357 | 0.011357 | 0.011357 | 0.0 | 3.61 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.04 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.18 Other | | 0.0388 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 616526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616526 -517.00492 -517.00492 152.87348 -435.47497 496.0588 398.0366 -517.00492 0 616600 -517.00557 -517.00557 11.573694 17.170036 -16.535721 34.086767 -517.00557 0 616700 -517.00558 -517.00558 -0.15110669 2.5621944 2.5462303 -5.5617448 -517.00558 0 616800 -517.00558 -517.00558 -0.29354275 -0.03207332 0.34315512 -1.19171 -517.00558 0 616900 -517.00558 -517.00558 -0.098899216 -0.16806376 -0.25448029 0.1258464 -517.00558 0 617000 -517.00558 -517.00558 -0.00069775283 0.013298169 -0.010558235 -0.0048331929 -517.00558 0 617100 -517.00558 -517.00558 -0.00022034853 0.0002104145 -0.00087586564 4.4055465e-06 -517.00558 0 617200 -517.00558 -517.00558 -2.3855162e-06 -7.8879794e-07 -2.8401776e-06 -3.527573e-06 -517.00558 0 617300 -517.00558 -517.00558 3.1482255e-08 4.3755087e-08 6.0498061e-08 -9.8063839e-09 -517.00558 0 617342 -517.00558 -517.00558 1.0078296e-09 4.7125031e-09 -3.5569791e-10 -1.3333165e-09 -517.00558 0 Loop time of 0.613107 on 1 procs for 816 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.004922063 -517.005584673 -517.005584673 Force two-norm initial, final = 0.621573 5.66077e-12 Force max component initial, final = 0.393253 3.73709e-12 Final line search alpha, max atom move = 1 3.73709e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47228 | 0.47228 | 0.47228 | 0.0 | 77.03 Neigh | 0.018344 | 0.018344 | 0.018344 | 0.0 | 2.99 Comm | 0.01935 | 0.01935 | 0.01935 | 0.0 | 3.16 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.15 Other | | 0.1021 | | | 16.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 617342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617342 -516.92668 -516.92668 291.01351 -347.72113 475.21362 745.54803 -516.92668 0 617400 -516.92842 -516.92842 8.7277303 8.9687258 16.549746 0.66471878 -516.92842 0 617500 -516.92848 -516.92848 0.8422606 3.1418092 -0.42119925 -0.1938282 -516.92848 0 617600 -516.92848 -516.92848 0.086017062 0.050812821 0.0067895584 0.20044881 -516.92848 0 617700 -516.92848 -516.92848 -0.0062174198 -0.0059212082 -0.0054801904 -0.0072508608 -516.92848 0 617704 -516.92848 -516.92848 -0.0031732342 0.0023261808 0.010316272 -0.022162156 -516.92848 0 Loop time of 0.187283 on 1 procs for 362 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 = -516.926684494 -516.928476406 -516.928476406 Force two-norm initial, final = 0.775622 2.02065e-05 Force max component initial, final = 0.591096 1.75704e-05 Final line search alpha, max atom move = 1 1.75704e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14001 | 0.14001 | 0.14001 | 0.0 | 74.76 Neigh | 0.016899 | 0.016899 | 0.016899 | 0.0 | 9.02 Comm | 0.0080564 | 0.0080564 | 0.0080564 | 0.0 | 4.30 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.16 Other | | 0.02196 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 617704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617704 -516.8395 -516.8395 464.26523 -130.58052 488.20855 1035.1677 -516.8395 0 617800 -516.84296 -516.84296 -1.2850035 -4.2804482 -0.30532535 0.73076316 -516.84296 0 617900 -516.84296 -516.84296 -0.27211663 -0.27763833 -0.26251274 -0.27619882 -516.84296 0 618000 -516.84296 -516.84296 -0.10236943 -0.17975085 -0.27008253 0.14272508 -516.84296 0 618100 -516.84296 -516.84296 0.0048795913 0.009131448 0.0019420247 0.0035653013 -516.84296 0 618200 -516.84296 -516.84296 7.0308661e-06 7.2370988e-05 -1.6945631e-05 -3.4332759e-05 -516.84296 0 618300 -516.84296 -516.84296 6.5498147e-07 -4.2472731e-06 8.9070589e-06 -2.6948413e-06 -516.84296 0 618400 -516.84296 -516.84296 -4.0146893e-08 -4.079323e-08 -2.3819595e-08 -5.5827856e-08 -516.84296 0 618461 -516.84296 -516.84296 1.1797737e-09 1.6229705e-09 3.9317675e-09 -2.015417e-09 -516.84296 0 Loop time of 0.391286 on 1 procs for 757 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 = -516.839497051 -516.842960898 -516.842960898 Force two-norm initial, final = 0.94813 6.84691e-12 Force max component initial, final = 0.820877 3.11847e-12 Final line search alpha, max atom move = 1 3.11847e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3022 | 0.3022 | 0.3022 | 0.0 | 77.23 Neigh | 0.021757 | 0.021757 | 0.021757 | 0.0 | 5.56 Comm | 0.016441 | 0.016441 | 0.016441 | 0.0 | 4.20 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.18 Other | | 0.05005 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 618461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618461 -516.75851 -516.75851 690.29345 228.63802 524.53425 1317.7081 -516.75851 0 618500 -516.76422 -516.76422 -51.839199 31.804664 -70.914173 -116.40809 -516.76422 0 618600 -516.76455 -516.76455 -5.5188326 0.58562117 -9.9808613 -7.1612576 -516.76455 0 618700 -516.76456 -516.76456 8.6476103 3.8512663 16.976585 5.1149793 -516.76456 0 618800 -516.76456 -516.76456 -1.2627701 -1.8828457 0.045863609 -1.9513281 -516.76456 0 618900 -516.76456 -516.76456 0.026971707 -0.1735612 0.28447806 -0.03000174 -516.76456 0 619000 -516.76456 -516.76456 0.011248304 0.036779698 -0.0033018853 0.00026710046 -516.76456 0 619100 -516.76456 -516.76456 0.0018798874 0.0042540919 0.0016807666 -0.00029519639 -516.76456 0 619163 -516.76456 -516.76456 -0.00090686859 -0.00087491126 -0.00019905434 -0.0016466402 -516.76456 0 Loop time of 0.389581 on 1 procs for 702 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 = -516.758514785 -516.764559351 -516.764559351 Force two-norm initial, final = 1.18512 2.03378e-06 Force max component initial, final = 1.04527 1.30633e-06 Final line search alpha, max atom move = 1 1.30633e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29967 | 0.29967 | 0.29967 | 0.0 | 76.92 Neigh | 0.024645 | 0.024645 | 0.024645 | 0.0 | 6.33 Comm | 0.016271 | 0.016271 | 0.016271 | 0.0 | 4.18 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.18 Other | | 0.04819 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 619163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619163 -516.70092 -516.70092 858.8257 640.60324 408.80257 1527.0713 -516.70092 0 619200 -516.70946 -516.70946 8.9993203 2.7614537 -2.8525707 27.089078 -516.70946 0 619300 -516.71024 -516.71024 -4.5191408 -7.0753005 4.9582849 -11.440407 -516.71024 0 619400 -516.71025 -516.71025 -0.31097906 -0.18070382 -0.2302274 -0.52200596 -516.71025 0 619500 -516.71025 -516.71025 -1.2783946 -1.8376322 -1.1551878 -0.84236377 -516.71025 0 619588 -516.71025 -516.71025 0.09266963 0.13888895 0.024486288 0.11463365 -516.71025 0 Loop time of 0.433051 on 1 procs for 425 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.700918493 -516.710251618 -516.710251618 Force two-norm initial, final = 1.40631 0.000152266 Force max component initial, final = 1.21195 0.000110279 Final line search alpha, max atom move = 1 0.000110279 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34373 | 0.34373 | 0.34373 | 0.0 | 79.37 Neigh | 0.041594 | 0.041594 | 0.041594 | 0.0 | 9.60 Comm | 0.010765 | 0.010765 | 0.010765 | 0.0 | 2.49 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.09 Other | | 0.03649 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 619588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619588 -516.68015 -516.68015 733.18838 709.92073 238.50573 1251.1387 -516.68015 0 619600 -516.68495 -516.68495 17.030354 104.61033 -270.42564 216.90638 -516.68495 0 619700 -516.68637 -516.68637 -4.154785 2.8523903 -52.192501 36.875756 -516.68637 0 619800 -516.68644 -516.68644 -3.4097594 -2.8209468 -4.8556999 -2.5526314 -516.68644 0 619900 -516.68644 -516.68644 0.45635707 0.53045532 0.51329269 0.32532321 -516.68644 0 620000 -516.68644 -516.68644 -0.037814262 -0.018290181 -0.052987081 -0.042165525 -516.68644 0 620100 -516.68644 -516.68644 -0.0011438277 -0.0013093137 -0.00079207294 -0.0013300965 -516.68644 0 620200 -516.68644 -516.68644 -1.4729202e-05 -7.040665e-06 -2.7163523e-05 -9.9834185e-06 -516.68644 0 620267 -516.68644 -516.68644 6.7954301e-08 1.3025658e-07 -4.0229343e-07 4.7589976e-07 -516.68644 0 Loop time of 0.610917 on 1 procs for 679 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 = -516.680153688 -516.686438948 -516.686438948 Force two-norm initial, final = 1.19956 6.84122e-10 Force max component initial, final = 0.99366 3.78027e-10 Final line search alpha, max atom move = 1 3.78027e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47879 | 0.47879 | 0.47879 | 0.0 | 78.37 Neigh | 0.043752 | 0.043752 | 0.043752 | 0.0 | 7.16 Comm | 0.030646 | 0.030646 | 0.030646 | 0.0 | 5.02 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.10 Other | | 0.05699 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 620267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620267 -516.67692 -516.67692 375.5518 395.06128 94.324367 637.26974 -516.67692 0 620300 -516.67841 -516.67841 60.588588 98.278746 28.263583 55.223436 -516.67841 0 620400 -516.67857 -516.67857 -1.8160939 -3.2693481 -0.56060299 -1.6183306 -516.67857 0 620500 -516.67857 -516.67857 1.1789276 1.4947055 -0.62108131 2.6631587 -516.67857 0 620600 -516.67857 -516.67857 0.32894975 0.77079205 0.27394782 -0.057890622 -516.67857 0 620700 -516.67857 -516.67857 0.065210692 0.046721806 0.07821664 0.070693631 -516.67857 0 620800 -516.67857 -516.67857 0.0072945521 0.0054332128 0.0067036039 0.0097468397 -516.67857 0 620900 -516.67857 -516.67857 0.00035528017 0.00021573769 0.00037675522 0.00047334759 -516.67857 0 621000 -516.67857 -516.67857 1.2178849e-08 -7.1548235e-08 -6.6911048e-09 1.1477589e-07 -516.67857 0 621028 -516.67857 -516.67857 4.1050055e-07 -1.6345311e-07 2.990949e-08 1.3650453e-06 -516.67857 0 Loop time of 0.391513 on 1 procs for 761 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.676924476 -516.678566421 -516.678566421 Force two-norm initial, final = 0.620721 1.53451e-09 Force max component initial, final = 0.506419 1.08486e-09 Final line search alpha, max atom move = 1 1.08486e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30358 | 0.30358 | 0.30358 | 0.0 | 77.54 Neigh | 0.022272 | 0.022272 | 0.022272 | 0.0 | 5.69 Comm | 0.016045 | 0.016045 | 0.016045 | 0.0 | 4.10 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.18 Other | | 0.04879 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 621028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621028 -516.67875 -516.67875 -0.46905868 -13.658838 -3.1051418 15.356804 -516.67875 0 621100 -516.67875 -516.67875 0.07392946 0.11314252 0.044882863 0.063762994 -516.67875 0 621200 -516.67875 -516.67875 -0.00050683262 -0.00052313664 -0.0001743628 -0.00082299842 -516.67875 0 621242 -516.67875 -516.67875 -3.4899635e-06 -0.00019079261 8.8848095e-05 9.147462e-05 -516.67875 0 Loop time of 0.108713 on 1 procs for 214 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 = -516.678752758 -516.678753349 -516.678753349 Force two-norm initial, final = 0.0169886 1.88132e-07 Force max component initial, final = 0.0122073 1.51664e-07 Final line search alpha, max atom move = 1 1.51664e-07 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088975 | 0.088975 | 0.088975 | 0.0 | 81.84 Neigh | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.43 Comm | 0.0043232 | 0.0043232 | 0.0043232 | 0.0 | 3.98 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.04 Modify | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.19 Other | | 0.0147 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621242 -516.68527 -516.68527 -367.70253 -426.32027 -106.82214 -569.96516 -516.68527 0 621300 -516.68675 -516.68675 -5.0063315 3.3497418 -10.875353 -7.4933836 -516.68675 0 621400 -516.6868 -516.6868 0.03380019 0.28349185 0.0086377834 -0.19072907 -516.6868 0 621500 -516.6868 -516.6868 -0.0006860254 0.041787857 -0.057906926 0.014060993 -516.6868 0 621600 -516.6868 -516.6868 -0.00060645539 -0.0018022724 0.00071034424 -0.00072743803 -516.6868 0 621700 -516.6868 -516.6868 6.4379917e-08 9.526132e-08 2.6870324e-09 9.5191397e-08 -516.6868 0 621765 -516.6868 -516.6868 4.0744503e-09 1.8859651e-09 5.3979651e-09 4.9394208e-09 -516.6868 0 Loop time of 0.26854 on 1 procs for 523 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 = -516.685274618 -516.686804351 -516.686804351 Force two-norm initial, final = 0.59344 6.98612e-12 Force max component initial, final = 0.453071 4.28949e-12 Final line search alpha, max atom move = 1 4.28949e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21073 | 0.21073 | 0.21073 | 0.0 | 78.47 Neigh | 0.012805 | 0.012805 | 0.012805 | 0.0 | 4.77 Comm | 0.01091 | 0.01091 | 0.01091 | 0.0 | 4.06 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.18 Other | | 0.03353 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 621765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621765 -516.70483 -516.70483 -643.89752 -661.34743 -268.72028 -1001.6248 -516.70483 0 621800 -516.70936 -516.70936 75.21989 221.54928 -85.488299 89.598685 -516.70936 0 621900 -516.70965 -516.70965 -2.6098303 27.62589 -17.931489 -17.523892 -516.70965 0 622000 -516.70965 -516.70965 0.35473713 1.9943026 -1.5189562 0.58886504 -516.70965 0 622100 -516.70965 -516.70965 -0.35245821 -0.68435646 -0.7581568 0.38513863 -516.70965 0 622200 -516.70965 -516.70965 -0.0048236591 -0.018188851 -0.0070088234 0.010726698 -516.70965 0 622210 -516.70965 -516.70965 -0.0083985345 -0.015265154 -0.097136558 0.087206109 -516.70965 0 Loop time of 0.229779 on 1 procs for 445 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 = -516.704825459 -516.709651649 -516.709651649 Force two-norm initial, final = 1.0159 0.000112251 Force max component initial, final = 0.795975 7.71499e-05 Final line search alpha, max atom move = 1 7.71499e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17011 | 0.17011 | 0.17011 | 0.0 | 74.03 Neigh | 0.022276 | 0.022276 | 0.022276 | 0.0 | 9.69 Comm | 0.0099614 | 0.0099614 | 0.0099614 | 0.0 | 4.34 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.16 Other | | 0.02699 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622210 -516.75211 -516.75211 -797.67217 -682.16044 -412.29315 -1298.5629 -516.75211 0 622300 -516.75992 -516.75992 -15.116125 -66.226464 39.976751 -19.098661 -516.75992 0 622400 -516.75999 -516.75999 -0.64921 -0.97379255 -0.8119873 -0.16185014 -516.75999 0 622500 -516.75999 -516.75999 0.014756114 -0.077033762 0.04949623 0.071805875 -516.75999 0 622600 -516.75999 -516.75999 0.03812851 0.012831953 0.038011503 0.063542075 -516.75999 0 622700 -516.75999 -516.75999 9.3816206e-05 0.00011115977 3.6568508e-05 0.00013372034 -516.75999 0 622761 -516.75999 -516.75999 -3.7515924e-06 -3.7252698e-06 -2.8924631e-06 -4.6370443e-06 -516.75999 0 Loop time of 0.274251 on 1 procs for 551 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 = -516.752111772 -516.759987627 -516.759987627 Force two-norm initial, final = 1.26296 5.8267e-09 Force max component initial, final = 1.03143 3.68229e-09 Final line search alpha, max atom move = 1 3.68229e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20302 | 0.20302 | 0.20302 | 0.0 | 74.03 Neigh | 0.026993 | 0.026993 | 0.026993 | 0.0 | 9.84 Comm | 0.011936 | 0.011936 | 0.011936 | 0.0 | 4.35 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.17 Other | | 0.03176 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622761 -516.82741 -516.82741 -630.05765 -274.33934 -484.44319 -1131.3904 -516.82741 0 622800 -516.83248 -516.83248 -15.928494 11.862288 -16.95059 -42.697182 -516.83248 0 622900 -516.83284 -516.83284 36.932854 48.978562 -16.813394 78.633393 -516.83284 0 623000 -516.83285 -516.83285 -1.5261564 1.598014 -4.8352819 -1.3412011 -516.83285 0 623100 -516.83285 -516.83285 0.060549454 0.7477077 0.13235362 -0.69841296 -516.83285 0 623200 -516.83285 -516.83285 1.0278894 1.8787654 1.0632285 0.1416744 -516.83285 0 623300 -516.83285 -516.83285 0.027912558 0.0051148025 0.0085476955 0.070075177 -516.83285 0 623400 -516.83285 -516.83285 0.0093769553 0.033852257 -0.019212365 0.013490974 -516.83285 0 623413 -516.83285 -516.83285 -0.018628766 -0.035558513 -0.017184036 -0.0031437494 -516.83285 0 Loop time of 0.441341 on 1 procs for 652 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.82741018 -516.832849611 -516.832849611 Force two-norm initial, final = 1.04808 3.18087e-05 Force max component initial, final = 0.898091 2.82143e-05 Final line search alpha, max atom move = 1 2.82143e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3521 | 0.3521 | 0.3521 | 0.0 | 79.78 Neigh | 0.029916 | 0.029916 | 0.029916 | 0.0 | 6.78 Comm | 0.01465 | 0.01465 | 0.01465 | 0.0 | 3.32 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.14 Other | | 0.04395 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623413 -516.90969 -516.90969 -435.23819 76.265224 -482.44756 -899.53223 -516.90969 0 623500 -516.91288 -516.91288 -17.020389 -3.257743 9.9716196 -57.775043 -516.91288 0 623600 -516.9129 -516.9129 -1.2347565 -4.455922 0.29626717 0.45538527 -516.9129 0 623700 -516.9129 -516.9129 -0.21793402 -0.23321393 -0.29845332 -0.12213482 -516.9129 0 623800 -516.9129 -516.9129 0.011892245 -0.023723532 -0.010593214 0.069993482 -516.9129 0 623900 -516.9129 -516.9129 0.00077934492 0.00089761712 0.00073018234 0.0007102353 -516.9129 0 624000 -516.9129 -516.9129 6.2676704e-06 2.5531146e-05 -1.4058858e-05 7.3307235e-06 -516.9129 0 624100 -516.9129 -516.9129 1.3125535e-07 7.328501e-07 -2.6507214e-08 -3.1257684e-07 -516.9129 0 624200 -516.9129 -516.9129 7.6691141e-09 2.6998886e-08 1.3065722e-08 -1.7057265e-08 -516.9129 0 Loop time of 0.400226 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.909688541 -516.912903235 -516.912903235 Force two-norm initial, final = 0.848402 2.77297e-11 Force max component initial, final = 0.713708 2.14126e-11 Final line search alpha, max atom move = 1 2.14126e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30927 | 0.30927 | 0.30927 | 0.0 | 77.27 Neigh | 0.02196 | 0.02196 | 0.02196 | 0.0 | 5.49 Comm | 0.016961 | 0.016961 | 0.016961 | 0.0 | 4.24 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.17 Other | | 0.05125 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624200 -516.98347 -516.98347 -284.22652 293.51336 -484.94487 -661.24805 -516.98347 0 624300 -516.98516 -516.98516 2.6558189 3.481336 2.6973695 1.7887513 -516.98516 0 624400 -516.98517 -516.98517 -3.2226026 -0.60275285 -7.1714636 -1.8935915 -516.98517 0 624500 -516.98517 -516.98517 -0.66626143 -0.97918344 0.27866576 -1.2982666 -516.98517 0 624558 -516.98517 -516.98517 -0.050496535 -0.063851156 -0.036155913 -0.051482535 -516.98517 0 Loop time of 0.208848 on 1 procs for 358 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.983470198 -516.985167496 -516.985167496 Force two-norm initial, final = 0.713804 9.06136e-05 Force max component initial, final = 0.524483 5.06254e-05 Final line search alpha, max atom move = 1 5.06254e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16162 | 0.16162 | 0.16162 | 0.0 | 77.39 Neigh | 0.012987 | 0.012987 | 0.012987 | 0.0 | 6.22 Comm | 0.0084703 | 0.0084703 | 0.0084703 | 0.0 | 4.06 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.17 Other | | 0.02535 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9473 ave 9473 max 9473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9473 Ave neighs/atom = 81.6638 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 : 624558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624558 -517.03583 -517.03583 -176.63861 393.04497 -504.38565 -418.57514 -517.03583 0 624600 -517.03651 -517.03651 -17.371536 -8.5087708 -27.376406 -16.229431 -517.03651 0 624700 -517.03655 -517.03655 -6.0048527 -3.4131732 -8.0161972 -6.5851876 -517.03655 0 624800 -517.03655 -517.03655 0.11009843 0.0086401516 0.17359829 0.14805685 -517.03655 0 624900 -517.03655 -517.03655 0.17615998 0.084058583 0.42924152 0.015179833 -517.03655 0 625000 -517.03655 -517.03655 -0.00049624766 0.00014237548 0.0017028697 -0.0033339882 -517.03655 0 625100 -517.03655 -517.03655 4.171502e-05 -1.7242035e-05 -1.8980442e-05 0.00016136754 -517.03655 0 625200 -517.03655 -517.03655 -4.7522098e-06 -3.6446046e-06 -5.9167879e-06 -4.6952369e-06 -517.03655 0 625225 -517.03655 -517.03655 6.5871205e-06 6.9075883e-06 1.0467654e-05 2.3861192e-06 -517.03655 0 Loop time of 0.381589 on 1 procs for 667 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.03582974 -517.036546023 -517.036546023 Force two-norm initial, final = 0.61664 1.01982e-08 Force max component initial, final = 0.399985 8.30171e-09 Final line search alpha, max atom move = 1 8.30171e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30421 | 0.30421 | 0.30421 | 0.0 | 79.72 Neigh | 0.01574 | 0.01574 | 0.01574 | 0.0 | 4.12 Comm | 0.014688 | 0.014688 | 0.014688 | 0.0 | 3.85 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.17 Other | | 0.04618 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 625225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625225 -517.0556 -517.0556 -21.338232 555.939 -511.26504 -108.68866 -517.0556 0 625300 -517.05575 -517.05575 0.39392021 0.49737901 0.53552619 0.14885543 -517.05575 0 625400 -517.05575 -517.05575 0.18963054 0.55995298 0.059866777 -0.050928148 -517.05575 0 625500 -517.05575 -517.05575 0.089051241 0.24370662 -0.033588099 0.057035199 -517.05575 0 625600 -517.05575 -517.05575 0.0014464222 0.0058882412 0.00023348202 -0.0017824566 -517.05575 0 625691 -517.05575 -517.05575 -0.00012553406 -2.275003e-05 -0.0010715545 0.00071770231 -517.05575 0 Loop time of 0.250588 on 1 procs for 466 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 = -517.055595019 -517.055746578 -517.055746578 Force two-norm initial, final = 0.605796 1.10054e-06 Force max component initial, final = 0.440816 8.49849e-07 Final line search alpha, max atom move = 1 8.49849e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2058 | 0.2058 | 0.2058 | 0.0 | 82.13 Neigh | 0.0042663 | 0.0042663 | 0.0042663 | 0.0 | 1.70 Comm | 0.0092807 | 0.0092807 | 0.0092807 | 0.0 | 3.70 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.18 Other | | 0.03072 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 625691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625691 -517.03257 -517.03257 153.48851 676.33014 -461.60332 245.73871 -517.03257 0 625700 -517.03283 -517.03283 72.072865 57.402187 33.93767 124.87874 -517.03283 0 625800 -517.0329 -517.0329 2.0864229 13.246532 -5.1809092 -1.8063537 -517.0329 0 625900 -517.0329 -517.0329 -0.38045334 -1.4579638 0.52794626 -0.21134252 -517.0329 0 626000 -517.0329 -517.0329 -0.022008579 -0.069022004 -0.016766725 0.01976299 -517.0329 0 626100 -517.0329 -517.0329 -0.00049279597 0.00043762167 -0.0013361936 -0.00057981603 -517.0329 0 626200 -517.0329 -517.0329 -6.4961716e-06 -2.0785442e-05 6.9168556e-06 -5.6199283e-06 -517.0329 0 626300 -517.0329 -517.0329 -2.6306376e-08 -4.5775874e-08 1.5413656e-08 -4.855691e-08 -517.0329 0 626400 -517.0329 -517.0329 4.6947674e-11 1.1480776e-09 9.5750335e-10 -1.964738e-09 -517.0329 0 626404 -517.0329 -517.0329 2.0430025e-09 2.5636093e-09 4.8439662e-09 -1.278568e-09 -517.0329 0 Loop time of 0.358647 on 1 procs for 713 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 = -517.032566035 -517.032897294 -517.032897294 Force two-norm initial, final = 0.681067 5.70765e-12 Force max component initial, final = 0.536268 3.84215e-12 Final line search alpha, max atom move = 1 3.84215e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2931 | 0.2931 | 0.2931 | 0.0 | 81.72 Neigh | 0.0077565 | 0.0077565 | 0.0077565 | 0.0 | 2.16 Comm | 0.013459 | 0.013459 | 0.013459 | 0.0 | 3.75 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.04 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.18 Other | | 0.04354 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 626404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626404 -516.97058 -516.97058 362.7983 772.23105 -314.53712 630.70096 -516.97058 0 626500 -516.97211 -516.97211 -6.9229084 -12.05701 -23.645733 14.934018 -516.97211 0 626600 -516.97213 -516.97213 2.7225842 1.6690974 4.5639374 1.9347177 -516.97213 0 626697 -516.97213 -516.97213 -0.14555304 -0.063187825 -0.2376413 -0.13583 -516.97213 0 Loop time of 0.148229 on 1 procs for 293 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.970577212 -516.972125656 -516.972125656 Force two-norm initial, final = 0.84641 0.000225376 Force max component initial, final = 0.612365 0.000188531 Final line search alpha, max atom move = 1 0.000188531 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11073 | 0.11073 | 0.11073 | 0.0 | 74.70 Neigh | 0.01446 | 0.01446 | 0.01446 | 0.0 | 9.76 Comm | 0.0063069 | 0.0063069 | 0.0063069 | 0.0 | 4.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.16 Other | | 0.01646 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 626697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626697 -516.87955 -516.87955 453.993 682.73534 -247.8112 927.05487 -516.87955 0 626700 -516.87992 -516.87992 403.11246 212.48197 196.64084 800.21455 -516.87992 0 626800 -516.88291 -516.88291 21.102527 -1.9138116 44.240439 20.980954 -516.88291 0 626900 -516.88292 -516.88292 -1.8931088 -0.58459794 -2.3079101 -2.7868185 -516.88292 0 627000 -516.88292 -516.88292 -0.94421762 -0.38989838 -1.2447802 -1.1979743 -516.88292 0 627100 -516.88293 -516.88293 -2.2845614 -3.1874323 -2.2164914 -1.4497604 -516.88293 0 627200 -516.88293 -516.88293 0.28440172 0.2887133 0.1679322 0.39655966 -516.88293 0 627300 -516.88293 -516.88293 0.029027983 0.021911133 0.027166323 0.038006492 -516.88293 0 627400 -516.88293 -516.88293 0.00057339449 -0.0016600583 -0.00045580431 0.0038360461 -516.88293 0 627500 -516.88293 -516.88293 1.1685126e-09 -3.4545661e-08 1.6582256e-08 2.1468943e-08 -516.88293 0 627600 -516.88293 -516.88293 -7.3140561e-08 -6.4940758e-08 -7.2325663e-08 -8.2155262e-08 -516.88293 0 627608 -516.88293 -516.88293 1.0188783e-08 2.0807702e-08 1.4023428e-08 -4.2647799e-09 -516.88293 0 Loop time of 0.485485 on 1 procs for 911 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 = -516.879554377 -516.882925217 -516.882925217 Force two-norm initial, final = 0.967501 2.44485e-11 Force max component initial, final = 0.735305 1.65054e-11 Final line search alpha, max atom move = 1 1.65054e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38646 | 0.38646 | 0.38646 | 0.0 | 79.60 Neigh | 0.016599 | 0.016599 | 0.016599 | 0.0 | 3.42 Comm | 0.01962 | 0.01962 | 0.01962 | 0.0 | 4.04 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.17 Other | | 0.06183 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 627608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627608 -516.77662 -516.77662 449.71006 442.72683 -223.20667 1129.61 -516.77662 0 627700 -516.78185 -516.78185 -41.034014 -88.090578 -105.76986 70.758395 -516.78185 0 627800 -516.7819 -516.7819 2.3577771 12.307437 -2.1436615 -3.090444 -516.7819 0 627900 -516.7819 -516.7819 0.64225133 0.71709172 0.95411895 0.25554331 -516.7819 0 628000 -516.7819 -516.7819 -0.23256235 -0.17303992 -0.23408622 -0.29056093 -516.7819 0 628100 -516.7819 -516.7819 0.11123111 0.11103705 0.09349783 0.12915843 -516.7819 0 628200 -516.7819 -516.7819 -0.0066255221 -0.0053375718 -0.0069585904 -0.0075804043 -516.7819 0 628300 -516.7819 -516.7819 -0.004237591 0.00082185561 -0.0048231091 -0.0087115193 -516.7819 0 628400 -516.7819 -516.7819 2.1133683e-08 -9.839058e-08 -1.4715143e-07 3.0894306e-07 -516.7819 0 628500 -516.7819 -516.7819 -4.8517958e-08 -4.21279e-08 -1.9345798e-08 -8.4080176e-08 -516.7819 0 628527 -516.7819 -516.7819 -2.6674338e-09 2.6833208e-09 -6.2321662e-09 -4.453456e-09 -516.7819 0 Loop time of 0.496716 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 = -516.776622457 -516.781901524 -516.781901524 Force two-norm initial, final = 1.02658 7.97757e-12 Force max component initial, final = 0.89625 4.9474e-12 Final line search alpha, max atom move = 1 4.9474e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38794 | 0.38794 | 0.38794 | 0.0 | 78.10 Neigh | 0.025881 | 0.025881 | 0.025881 | 0.0 | 5.21 Comm | 0.020478 | 0.020478 | 0.020478 | 0.0 | 4.12 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.17 Other | | 0.06142 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 628527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628527 -516.67985 -516.67985 358.60056 1.0752314 -135.01779 1209.7443 -516.67985 0 628600 -516.68624 -516.68624 -89.216551 -3.1619691 -121.55372 -142.93396 -516.68624 0 628700 -516.6864 -516.6864 2.0774126 3.5382451 -3.421425 6.1154176 -516.6864 0 628800 -516.68641 -516.68641 0.89887792 4.2032084 -1.8966538 0.39007925 -516.68641 0 628900 -516.68641 -516.68641 0.59034815 0.88664861 0.6583361 0.22605973 -516.68641 0 629000 -516.68641 -516.68641 0.10225744 0.14168371 0.035677411 0.12941119 -516.68641 0 629100 -516.68641 -516.68641 0.066963006 0.016107812 0.10466155 0.080119659 -516.68641 0 629200 -516.68641 -516.68641 0.011087137 0.015590558 0.0043332014 0.013337651 -516.68641 0 629300 -516.68641 -516.68641 0.0026997547 0.0016311345 0.0036730515 0.002795078 -516.68641 0 629400 -516.68641 -516.68641 -2.1092624e-06 2.6382861e-05 2.6298245e-05 -5.9008893e-05 -516.68641 0 629500 -516.68641 -516.68641 7.0497178e-08 4.3868106e-08 1.0039822e-07 6.7225202e-08 -516.68641 0 629552 -516.68641 -516.68641 1.877469e-09 2.6479538e-09 2.0860476e-09 8.9840571e-10 -516.68641 0 Loop time of 0.538493 on 1 procs for 1025 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 = -516.67984501 -516.6864058 -516.6864058 Force two-norm initial, final = 1.02319 4.41549e-12 Force max component initial, final = 0.960189 2.10248e-12 Final line search alpha, max atom move = 1 2.10248e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41944 | 0.41944 | 0.41944 | 0.0 | 77.89 Neigh | 0.030242 | 0.030242 | 0.030242 | 0.0 | 5.62 Comm | 0.022153 | 0.022153 | 0.022153 | 0.0 | 4.11 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.04 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.17 Other | | 0.06555 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629552 -516.60121 -516.60121 246.4479 -465.70737 -11.3744 1216.4255 -516.60121 0 629600 -516.60801 -516.60801 -39.419011 -191.04616 125.41574 -52.626612 -516.60801 0 629700 -516.60845 -516.60845 -24.994206 -35.201342 -25.024273 -14.757002 -516.60845 0 629800 -516.60846 -516.60846 -0.34421675 -2.3279243 0.45021628 0.84505779 -516.60846 0 629900 -516.60846 -516.60846 0.33914224 -0.32765302 0.099058247 1.2460215 -516.60846 0 630000 -516.60846 -516.60846 -0.22684682 -0.40202388 -0.26349678 -0.015019791 -516.60846 0 630100 -516.60846 -516.60846 0.064570513 0.011914872 0.12866205 0.053134618 -516.60846 0 630200 -516.60846 -516.60846 -0.011543624 0.0086376356 0.024956531 -0.06822504 -516.60846 0 630300 -516.60846 -516.60846 3.0280304e-05 0.00042847298 -0.00027599211 -6.1639955e-05 -516.60846 0 630400 -516.60846 -516.60846 -8.7161862e-07 -7.0441675e-07 -8.9651608e-07 -1.013923e-06 -516.60846 0 630500 -516.60846 -516.60846 4.093322e-08 -8.5739847e-08 3.6425608e-09 2.0489694e-07 -516.60846 0 630578 -516.60846 -516.60846 2.9622493e-09 7.5913543e-09 -1.4273253e-09 2.722719e-09 -516.60846 0 Loop time of 0.578981 on 1 procs for 1026 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.601207441 -516.608456788 -516.608456788 Force two-norm initial, final = 1.09118 7.49998e-12 Force max component initial, final = 0.965861 6.03076e-12 Final line search alpha, max atom move = 1 6.03076e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46115 | 0.46115 | 0.46115 | 0.0 | 79.65 Neigh | 0.021898 | 0.021898 | 0.021898 | 0.0 | 3.78 Comm | 0.022463 | 0.022463 | 0.022463 | 0.0 | 3.88 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.03 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.18 Other | | 0.07226 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 630578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630578 -516.54727 -516.54727 82.137028 -820.62773 -25.761652 1092.8005 -516.54727 0 630600 -516.55246 -516.55246 27.374768 87.301106 47.437407 -52.614209 -516.55246 0 630700 -516.55324 -516.55324 -61.869523 -92.042591 21.247676 -114.81365 -516.55324 0 630800 -516.55326 -516.55326 -1.5826073 -2.1544683 -1.5156037 -1.0777499 -516.55326 0 630900 -516.55326 -516.55326 -0.36953264 -0.41754856 -0.26433066 -0.4267187 -516.55326 0 631000 -516.55326 -516.55326 0.25962658 -0.05935225 0.86811017 -0.029878182 -516.55326 0 631100 -516.55326 -516.55326 0.036775807 0.0097342728 0.054306253 0.046286894 -516.55326 0 631200 -516.55326 -516.55326 -3.6265766e-05 -4.6064729e-06 -2.8670182e-05 -7.5520644e-05 -516.55326 0 631289 -516.55326 -516.55326 -2.2632491e-06 -2.3023844e-06 -2.2633228e-06 -2.22404e-06 -516.55326 0 Loop time of 0.388888 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.54727405 -516.553258962 -516.553258962 Force two-norm initial, final = 1.12772 3.59775e-09 Force max component initial, final = 0.868023 1.82984e-09 Final line search alpha, max atom move = 1 1.82984e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30217 | 0.30217 | 0.30217 | 0.0 | 77.70 Neigh | 0.023362 | 0.023362 | 0.023362 | 0.0 | 6.01 Comm | 0.015776 | 0.015776 | 0.015776 | 0.0 | 4.06 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.18 Other | | 0.04676 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 631289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631289 -516.51437 -516.51437 -42.341325 -1065.9746 -70.861304 1009.812 -516.51437 0 631300 -516.518 -516.518 -24.103022 -729.40807 234.28998 422.80903 -516.518 0 631400 -516.51939 -516.51939 3.6688067 7.9438943 45.779995 -42.717469 -516.51939 0 631500 -516.51941 -516.51941 -1.598318 -0.83083616 -2.0752333 -1.8888844 -516.51941 0 631600 -516.51941 -516.51941 -0.88623719 -0.52978763 0.080992911 -2.2099169 -516.51941 0 631700 -516.51941 -516.51941 0.32655198 -0.22883775 -0.46835549 1.6768492 -516.51941 0 631800 -516.51941 -516.51941 0.02208858 0.024591398 0.023482534 0.018191807 -516.51941 0 631896 -516.51941 -516.51941 1.3574712e-05 -0.00011181711 0.00052264778 -0.00037010654 -516.51941 0 Loop time of 0.3924 on 1 procs for 607 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.514374291 -516.519410078 -516.519410078 Force two-norm initial, final = 1.19781 5.85591e-07 Force max component initial, final = 0.846958 4.15326e-07 Final line search alpha, max atom move = 1 4.15326e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30844 | 0.30844 | 0.30844 | 0.0 | 78.60 Neigh | 0.024369 | 0.024369 | 0.024369 | 0.0 | 6.21 Comm | 0.014703 | 0.014703 | 0.014703 | 0.0 | 3.75 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.15 Other | | 0.04416 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631896 -516.50517 -516.50517 -18.846617 29.810059 -246.60017 160.25026 -516.50517 0 631900 -516.50521 -516.50521 160.99886 246.81099 66.346244 169.83934 -516.50521 0 632000 -516.50532 -516.50532 2.9036726 4.7957606 2.3892076 1.5260495 -516.50532 0 632100 -516.50532 -516.50532 -0.27762592 -0.55590263 -0.92479422 0.64781907 -516.50532 0 632200 -516.50532 -516.50532 -0.19732647 -0.018713479 -0.64358205 0.070316131 -516.50532 0 632300 -516.50532 -516.50532 0.019977102 0.0024842654 0.040391442 0.017055598 -516.50532 0 632400 -516.50532 -516.50532 0.0022609259 -0.00030029943 0.0040900894 0.0029929878 -516.50532 0 632500 -516.50532 -516.50532 1.0287854e-05 0.0002172509 -0.00047689908 0.00029051174 -516.50532 0 632600 -516.50532 -516.50532 3.4287305e-08 2.7762605e-07 1.6730309e-07 -3.4206722e-07 -516.50532 0 632646 -516.50532 -516.50532 4.1999691e-09 1.1475972e-08 -2.5660553e-09 3.6899904e-09 -516.50532 0 Loop time of 0.433351 on 1 procs for 750 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 = -516.505169601 -516.505316174 -516.505316174 Force two-norm initial, final = 0.238516 1.71131e-11 Force max component initial, final = 0.195977 9.12013e-12 Final line search alpha, max atom move = 1 9.12013e-12 Iterations, force evaluations = 750 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35335 | 0.35335 | 0.35335 | 0.0 | 81.54 Neigh | 0.010864 | 0.010864 | 0.010864 | 0.0 | 2.51 Comm | 0.015853 | 0.015853 | 0.015853 | 0.0 | 3.66 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.17 Other | | 0.05239 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 632646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632646 -516.49826 -516.49826 34.708533 -811.09229 -102.74292 1017.9608 -516.49826 0 632700 -516.50263 -516.50263 13.401861 -61.065865 65.429725 35.841723 -516.50263 0 632800 -516.50294 -516.50294 -11.011011 -22.990963 -6.2965123 -3.7455584 -516.50294 0 632900 -516.50294 -516.50294 0.42152106 0.19372629 0.14793072 0.92290618 -516.50294 0 633000 -516.50294 -516.50294 -1.5651988 0.67275749 -2.7527546 -2.6155993 -516.50294 0 633100 -516.50294 -516.50294 0.0017051356 -0.0018551708 0.0098080744 -0.0028374968 -516.50294 0 633158 -516.50294 -516.50294 -0.0011142467 -0.0038795259 0.00099989718 -0.00046311136 -516.50294 0 Loop time of 0.320217 on 1 procs for 512 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.498258879 -516.502938679 -516.502938679 Force two-norm initial, final = 1.07014 3.32809e-06 Force max component initial, final = 0.809025 3.08478e-06 Final line search alpha, max atom move = 1 3.08478e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24501 | 0.24501 | 0.24501 | 0.0 | 76.51 Neigh | 0.023216 | 0.023216 | 0.023216 | 0.0 | 7.25 Comm | 0.012223 | 0.012223 | 0.012223 | 0.0 | 3.82 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.15 Other | | 0.0392 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633158 -516.5221 -516.5221 -98.793367 -683.96512 -203.26762 590.85264 -516.5221 0 633200 -516.5234 -516.5234 9.9780821 30.832495 -16.856949 15.9587 -516.5234 0 633300 -516.52346 -516.52346 -0.70220488 0.55633812 -0.97065438 -1.6922984 -516.52346 0 633400 -516.52346 -516.52346 -0.072418819 -1.6915224 -0.23503056 1.7092965 -516.52346 0 633500 -516.52346 -516.52346 -0.0042467279 0.017078969 -0.11907102 0.089251871 -516.52346 0 633587 -516.52346 -516.52346 0.017824333 0.013668903 0.028613669 0.011190427 -516.52346 0 Loop time of 0.270102 on 1 procs for 429 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 = -516.522095299 -516.523464531 -516.523464531 Force two-norm initial, final = 0.752268 3.90405e-05 Force max component initial, final = 0.543718 2.27474e-05 Final line search alpha, max atom move = 1 2.27474e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20763 | 0.20763 | 0.20763 | 0.0 | 76.87 Neigh | 0.019371 | 0.019371 | 0.019371 | 0.0 | 7.17 Comm | 0.010902 | 0.010902 | 0.010902 | 0.0 | 4.04 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.14 Other | | 0.03174 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 633587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633587 -516.5542 -516.5542 -230.33822 -660.32717 -266.14913 235.46165 -516.5542 0 633600 -516.55442 -516.55442 -60.898246 -71.135129 -60.8124 -50.74721 -516.55442 0 633700 -516.55446 -516.55446 2.3538354 2.4032943 3.6760777 0.98213402 -516.55446 0 633800 -516.55446 -516.55446 0.3027943 0.1440686 0.26348279 0.50083152 -516.55446 0 633900 -516.55446 -516.55446 0.0015086723 -0.0022581491 -0.0047704939 0.01155466 -516.55446 0 634000 -516.55446 -516.55446 0.00014347697 0.0002479978 2.5277941e-05 0.00015715517 -516.55446 0 634098 -516.55446 -516.55446 -1.4606048e-08 -2.4145381e-08 -8.3449429e-09 -1.1327821e-08 -516.55446 0 Loop time of 0.290524 on 1 procs for 511 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 = -516.554202236 -516.554459092 -516.554459092 Force two-norm initial, final = 0.599668 2.3623e-11 Force max component initial, final = 0.524943 1.9197e-11 Final line search alpha, max atom move = 1 1.9197e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23333 | 0.23333 | 0.23333 | 0.0 | 80.31 Neigh | 0.0065527 | 0.0065527 | 0.0065527 | 0.0 | 2.26 Comm | 0.011542 | 0.011542 | 0.011542 | 0.0 | 3.97 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.17 Other | | 0.0385 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 634098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634098 -516.58769 -516.58769 -244.72236 -576.20018 -247.41686 89.449959 -516.58769 0 634100 -516.58774 -516.58774 -50.131227 -79.141568 -33.769945 -37.482168 -516.58774 0 634200 -516.58777 -516.58777 -0.03370747 -0.040710097 -0.061536964 0.0011246506 -516.58777 0 634300 -516.58777 -516.58777 -0.027509583 -0.077724769 0.04202865 -0.04683263 -516.58777 0 634305 -516.58777 -516.58777 0.0059462977 0.0046782689 0.0049225311 0.0082380931 -516.58777 0 Loop time of 0.13199 on 1 procs for 207 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.587693231 -516.587768982 -516.587768982 Force two-norm initial, final = 0.504313 1.18698e-05 Force max component initial, final = 0.458019 6.54711e-06 Final line search alpha, max atom move = 1 6.54711e-06 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10668 | 0.10668 | 0.10668 | 0.0 | 80.83 Neigh | 0.0035582 | 0.0035582 | 0.0035582 | 0.0 | 2.70 Comm | 0.0048997 | 0.0048997 | 0.0048997 | 0.0 | 3.71 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.04 Modify | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.15 Other | | 0.01659 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634305 -516.61812 -516.61812 -257.27274 -512.79032 -216.35916 -42.668729 -516.61812 0 634400 -516.61816 -516.61816 -0.087572776 0.099483413 -0.14481152 -0.21739022 -516.61816 0 634500 -516.61816 -516.61816 -0.015216304 -0.023795144 -0.038788918 0.016935149 -516.61816 0 634600 -516.61816 -516.61816 0.0030486945 0.0026708555 -0.0010787131 0.0075539411 -516.61816 0 634700 -516.61816 -516.61816 -7.824634e-08 -2.2330145e-05 2.1244467e-05 8.5093871e-07 -516.61816 0 634749 -516.61816 -516.61816 -2.2873303e-08 1.6724804e-07 -1.5158177e-08 -2.2070978e-07 -516.61816 0 Loop time of 0.218589 on 1 procs for 444 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.618123497 -516.618158273 -516.618158273 Force two-norm initial, final = 0.443687 2.85979e-10 Force max component initial, final = 0.407565 1.7539e-10 Final line search alpha, max atom move = 1 1.7539e-10 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18134 | 0.18134 | 0.18134 | 0.0 | 82.96 Neigh | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.54 Comm | 0.0089734 | 0.0089734 | 0.0089734 | 0.0 | 4.11 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.03 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.19 Other | | 0.02661 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 634749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634749 -516.6404 -516.6404 -255.53577 -448.25512 -179.48023 -138.87198 -516.6404 0 634800 -516.64046 -516.64046 -6.3193735 -9.1913211 2.8789425 -12.645742 -516.64046 0 634900 -516.64047 -516.64047 -0.026411405 0.64368181 -1.4362178 0.71330178 -516.64047 0 635000 -516.64047 -516.64047 0.49347401 -0.021003883 0.97065201 0.53077389 -516.64047 0 635100 -516.64047 -516.64047 -0.24082674 -0.16383708 -0.38753828 -0.17110485 -516.64047 0 635200 -516.64047 -516.64047 0.00087166142 0.0057706641 -0.0022417347 -0.00091394519 -516.64047 0 635300 -516.64047 -516.64047 -0.00059124395 -0.00079844264 -0.00083475056 -0.00014053867 -516.64047 0 635400 -516.64047 -516.64047 4.8208344e-06 -1.6378188e-05 -3.5042173e-05 6.5882864e-05 -516.64047 0 635500 -516.64047 -516.64047 -7.8798593e-07 -7.9538506e-07 -8.7951914e-07 -6.8905358e-07 -516.64047 0 635600 -516.64047 -516.64047 -1.0442254e-08 -2.3601253e-08 1.7555798e-09 -9.4810877e-09 -516.64047 0 635603 -516.64047 -516.64047 3.153143e-08 9.5330668e-08 9.4720934e-09 -1.0208471e-08 -516.64047 0 Loop time of 0.398714 on 1 procs for 854 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 = -516.640400094 -516.640465424 -516.640465424 Force two-norm initial, final = 0.400389 7.69787e-11 Force max component initial, final = 0.356224 7.5758e-11 Final line search alpha, max atom move = 1 7.5758e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32889 | 0.32889 | 0.32889 | 0.0 | 82.49 Neigh | 0.0067005 | 0.0067005 | 0.0067005 | 0.0 | 1.68 Comm | 0.015025 | 0.015025 | 0.015025 | 0.0 | 3.77 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.05 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.16 Other | | 0.04727 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635603 -516.65311 -516.65311 -144.31923 -263.01671 -104.46072 -65.480264 -516.65311 0 635700 -516.65313 -516.65313 1.4354223 3.5877766 -0.011372131 0.72986259 -516.65313 0 635800 -516.65313 -516.65313 0.018417873 0.014150715 0.01606332 0.025039584 -516.65313 0 635900 -516.65313 -516.65313 0.00010874964 3.6275191e-05 0.00031079577 -2.0822039e-05 -516.65313 0 636000 -516.65313 -516.65313 -7.783614e-08 -1.5171974e-07 -7.5186238e-07 6.700737e-07 -516.65313 0 636100 -516.65313 -516.65313 2.2303973e-08 -3.6977153e-08 6.2436712e-08 4.1452361e-08 -516.65313 0 636120 -516.65313 -516.65313 5.6414078e-08 1.8678614e-08 7.8985915e-08 7.1577704e-08 -516.65313 0 Loop time of 0.244974 on 1 procs for 517 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 = -516.653114104 -516.653131018 -516.653131018 Force two-norm initial, final = 0.2312 9.08192e-11 Force max component initial, final = 0.208988 6.27563e-11 Final line search alpha, max atom move = 1 6.27563e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20492 | 0.20492 | 0.20492 | 0.0 | 83.65 Neigh | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.20 Comm | 0.0090344 | 0.0090344 | 0.0090344 | 0.0 | 3.69 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.04 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.17 Other | | 0.03001 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 636120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636120 -516.65702 -516.65702 -38.125251 -74.994713 -30.643524 -8.7375177 -516.65702 0 636199 -516.65703 -516.65703 -0.019761852 -0.0072651472 -0.27025422 0.21823381 -516.65703 0 Loop time of 0.039798 on 1 procs for 79 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 = -516.657024983 -516.657025772 -516.657025772 Force two-norm initial, final = 0.0647538 0.000303341 Force max component initial, final = 0.0595849 0.000214719 Final line search alpha, max atom move = 1 0.000214719 Iterations, force evaluations = 79 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032959 | 0.032959 | 0.032959 | 0.0 | 82.82 Neigh | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 1.19 Comm | 0.0014794 | 0.0014794 | 0.0014794 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.18 Other | | 0.004817 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 636199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636199 -516.65248 -516.65248 45.045494 88.163996 35.663273 11.309214 -516.65248 0 636200 -516.65248 -516.65248 -14.087883 5.0328026 -21.104536 -26.191917 -516.65248 0 636300 -516.65248 -516.65248 0.16286328 -0.023129863 0.15095902 0.36076068 -516.65248 0 636400 -516.65248 -516.65248 0.014915824 -0.020329709 0.047149914 0.017927266 -516.65248 0 636500 -516.65248 -516.65248 -0.0061522916 -0.010239782 -0.0015990381 -0.0066180548 -516.65248 0 636575 -516.65248 -516.65248 -1.8886428e-05 -0.00078907965 0.00047592381 0.00025649656 -516.65248 0 Loop time of 0.178606 on 1 procs for 376 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.652479513 -516.652480642 -516.652480642 Force two-norm initial, final = 0.0761128 2.68305e-06 Force max component initial, final = 0.0700468 6.26926e-07 Final line search alpha, max atom move = 1 6.26926e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1497 | 0.1497 | 0.1497 | 0.0 | 83.81 Neigh | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.28 Comm | 0.0064108 | 0.0064108 | 0.0064108 | 0.0 | 3.59 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.18 Other | | 0.02163 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 636575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636575 -516.63908 -516.63908 153.40225 278.41129 110.48229 71.313179 -516.63908 0 636600 -516.6391 -516.6391 -3.1519999 -5.9996848 -1.3876117 -2.0687032 -516.6391 0 636700 -516.6391 -516.6391 -0.27408821 -0.35944825 -0.0015977956 -0.46121857 -516.6391 0 636800 -516.6391 -516.6391 -0.0013450865 0.0088999427 -0.0050630166 -0.0078721857 -516.6391 0 636900 -516.6391 -516.6391 -0.00035640911 -0.00065890969 -0.00060942794 0.00019911029 -516.6391 0 637000 -516.6391 -516.6391 1.6638756e-08 -3.1957651e-08 1.0720179e-08 7.1153739e-08 -516.6391 0 637067 -516.6391 -516.6391 -1.9552567e-10 -2.9217973e-09 1.6419512e-09 6.9326913e-10 -516.6391 0 Loop time of 0.253524 on 1 procs for 492 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.639080717 -516.639100314 -516.639100314 Force two-norm initial, final = 0.245081 5.872e-12 Force max component initial, final = 0.221204 2.32144e-12 Final line search alpha, max atom move = 1 2.32144e-12 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20867 | 0.20867 | 0.20867 | 0.0 | 82.31 Neigh | 0.0022221 | 0.0022221 | 0.0022221 | 0.0 | 0.88 Comm | 0.0099514 | 0.0099514 | 0.0099514 | 0.0 | 3.93 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.18 Other | | 0.03215 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 637067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637067 -516.61598 -516.61598 258.69832 456.819 183.58694 135.68903 -516.61598 0 637100 -516.61604 -516.61604 -0.31053592 2.3945005 -0.7768847 -2.5492235 -516.61604 0 637200 -516.61604 -516.61604 -1.0814893 -2.3120906 1.31419 -2.2465672 -516.61604 0 637300 -516.61604 -516.61604 -0.092562393 -0.0032855797 -0.089419906 -0.18498169 -516.61604 0 637400 -516.61604 -516.61604 -0.105759 0.046932054 -0.09909138 -0.26511767 -516.61604 0 637500 -516.61604 -516.61604 0.00034595739 6.4424768e-05 -0.0016071234 0.0025805707 -516.61604 0 637600 -516.61604 -516.61604 2.711319e-05 2.0380467e-05 2.2951115e-05 3.8007989e-05 -516.61604 0 637700 -516.61604 -516.61604 -1.4279896e-08 -6.7559143e-08 -4.9189142e-08 7.3908597e-08 -516.61604 0 637765 -516.61604 -516.61604 3.8058804e-09 1.1355816e-09 3.5874531e-09 6.6946064e-09 -516.61604 0 Loop time of 0.359879 on 1 procs for 698 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 = -516.615976725 -516.616042103 -516.616042103 Force two-norm initial, final = 0.40682 1.06245e-11 Force max component initial, final = 0.362983 5.32023e-12 Final line search alpha, max atom move = 1 5.32023e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29465 | 0.29465 | 0.29465 | 0.0 | 81.87 Neigh | 0.0065982 | 0.0065982 | 0.0065982 | 0.0 | 1.83 Comm | 0.013727 | 0.013727 | 0.013727 | 0.0 | 3.81 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.17 Other | | 0.04417 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 637765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637765 -516.5852 -516.5852 253.86177 514.21886 218.0859 29.280541 -516.5852 0 637800 -516.58523 -516.58523 3.6819128 2.3915336 5.2487991 3.4054058 -516.58523 0 637894 -516.58523 -516.58523 0.041462136 0.033875734 0.064935874 0.025574801 -516.58523 0 Loop time of 0.059329 on 1 procs for 129 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 = -516.585201119 -516.585234898 -516.585234898 Force two-norm initial, final = 0.444499 7.48386e-05 Force max component initial, final = 0.408649 5.16105e-05 Final line search alpha, max atom move = 1 5.16105e-05 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049352 | 0.049352 | 0.049352 | 0.0 | 83.18 Neigh | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 1.23 Comm | 0.0021865 | 0.0021865 | 0.0021865 | 0.0 | 3.69 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.18 Other | | 0.006944 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 637894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637894 -516.55183 -516.55183 248.65253 585.03346 250.89011 -89.965964 -516.55183 0 637900 -516.5519 -516.5519 -68.306837 -134.03369 -39.672365 -31.214452 -516.5519 0 638000 -516.55191 -516.55191 0.10951913 0.25165195 -0.9772659 1.0541713 -516.55191 0 638100 -516.55191 -516.55191 0.33244882 0.34222193 0.63907191 0.016052622 -516.55191 0 638200 -516.55191 -516.55191 0.27223271 0.45632046 0.2353333 0.12504437 -516.55191 0 638300 -516.55191 -516.55191 -0.0037079318 -0.0026193052 -0.0047572538 -0.0037472364 -516.55191 0 638356 -516.55191 -516.55191 -0.0026906841 -0.0026371975 -0.0036612039 -0.0017736509 -516.55191 0 Loop time of 0.258184 on 1 procs for 462 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.551827943 -516.551908125 -516.551908125 Force two-norm initial, final = 0.511776 4.08399e-06 Force max component initial, final = 0.464988 2.91023e-06 Final line search alpha, max atom move = 1 2.91023e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21315 | 0.21315 | 0.21315 | 0.0 | 82.56 Neigh | 0.0045485 | 0.0045485 | 0.0045485 | 0.0 | 1.76 Comm | 0.0094087 | 0.0094087 | 0.0094087 | 0.0 | 3.64 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.04 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.18 Other | | 0.03052 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638356 -516.52109 -516.52109 241.86317 675.85669 270.61908 -220.88626 -516.52109 0 638400 -516.52134 -516.52134 -5.9524235 -3.6143043 -12.481142 -1.7618236 -516.52134 0 638500 -516.52135 -516.52135 0.20022687 -0.092309958 1.3024891 -0.60949857 -516.52135 0 638600 -516.52135 -516.52135 0.58056144 -0.14155806 1.1670455 0.7161969 -516.52135 0 638700 -516.52135 -516.52135 -0.19250889 -0.33380312 -0.26069537 0.016971832 -516.52135 0 638800 -516.52135 -516.52135 0.00041769102 0.0046673793 -0.0025227966 -0.0008915096 -516.52135 0 638900 -516.52135 -516.52135 3.3525926e-06 6.8673911e-06 -2.3001199e-06 5.4905065e-06 -516.52135 0 639000 -516.52135 -516.52135 3.6785813e-08 1.4827928e-08 4.7319799e-08 4.8209712e-08 -516.52135 0 639007 -516.52135 -516.52135 -3.6316331e-08 -3.8219118e-08 -5.4968745e-08 -1.576113e-08 -516.52135 0 Loop time of 0.476441 on 1 procs for 651 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.521089295 -516.521352481 -516.521352481 Force two-norm initial, final = 0.607864 8.17486e-11 Force max component initial, final = 0.53724 4.36978e-11 Final line search alpha, max atom move = 1 4.36978e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37908 | 0.37908 | 0.37908 | 0.0 | 79.57 Neigh | 0.0073357 | 0.0073357 | 0.0073357 | 0.0 | 1.54 Comm | 0.035544 | 0.035544 | 0.035544 | 0.0 | 7.46 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.12 Other | | 0.05382 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 30 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 : 639007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639007 -516.50086 -516.50086 148.28939 727.67021 223.25107 -506.05311 -516.50086 0 639100 -516.50211 -516.50211 7.1974927 1.3618526 6.7697838 13.460842 -516.50211 0 639200 -516.50213 -516.50213 -2.6526988 -4.0750333 -0.049466362 -3.8335969 -516.50213 0 639300 -516.50213 -516.50213 0.18031298 0.43873887 -0.10007836 0.20227843 -516.50213 0 639400 -516.50213 -516.50213 0.062468217 0.1346568 0.075976454 -0.023228602 -516.50213 0 639500 -516.50213 -516.50213 -0.049619383 -0.046240417 0.0045476594 -0.10716539 -516.50213 0 639600 -516.50213 -516.50213 0.016386504 0.010608307 0.0083002044 0.030251001 -516.50213 0 639700 -516.50213 -516.50213 0.0085544987 0.005560245 0.0043416722 0.015761579 -516.50213 0 639800 -516.50213 -516.50213 0.0082427191 0.0051800737 0.0038869305 0.015661153 -516.50213 0 639900 -516.50213 -516.50213 0.0082714101 0.0053051518 0.0040878662 0.015421212 -516.50213 0 640000 -516.50213 -516.50213 0.0081846672 0.0052270614 0.0040099849 0.015316955 -516.50213 0 640100 -516.50213 -516.50213 0.015411964 0.00959193 0.0071592148 0.029484746 -516.50213 0 640200 -516.50213 -516.50213 0.01540693 0.0095877096 0.0071551478 0.029477933 -516.50213 0 640300 -516.50213 -516.50213 0.015409393 0.0095942738 0.0071576728 0.029476232 -516.50213 0 640400 -516.50213 -516.50213 -0.015928929 -0.010705548 -0.0086295916 -0.028451649 -516.50213 0 640500 -516.50213 -516.50213 0.016422641 0.0089759232 0.0058931263 0.034398872 -516.50213 0 640600 -516.50213 -516.50213 0.011752094 0.0078491634 0.0062669422 0.021140177 -516.50213 0 640700 -516.50213 -516.50213 -0.016113345 -0.01087667 -0.0088378099 -0.028625556 -516.50213 0 640800 -516.50213 -516.50213 -0.016109278 -0.010864283 -0.0088303676 -0.028633185 -516.50213 0 640900 -516.50213 -516.50213 -0.019704698 -0.011968055 -0.0087765075 -0.038369532 -516.50213 0 641000 -516.50213 -516.50213 -0.011744863 -0.0073461568 -0.0055183888 -0.022370043 -516.50213 0 641100 -516.50213 -516.50213 -0.019149129 -0.011874466 -0.0088262525 -0.036746669 -516.50213 0 641200 -516.50213 -516.50213 -0.019511955 -0.012834023 -0.010121534 -0.035580308 -516.50213 0 641300 -516.50213 -516.50213 -0.022652661 -0.01343415 -0.0094878712 -0.045035961 -516.50213 0 641400 -516.50213 -516.50213 -0.0080930198 -0.0051556441 -0.0039197245 -0.015203691 -516.50213 0 641500 -516.50213 -516.50213 -0.0077175498 -0.0046460351 -0.0032936082 -0.015213006 -516.50213 0 641600 -516.50213 -516.50213 -0.0081146286 -0.0051569225 -0.0039337769 -0.015253186 -516.50213 0 641700 -516.50213 -516.50213 -0.015015463 -0.0090741974 -0.0065223989 -0.029449792 -516.50213 0 641800 -516.50213 -516.50213 -0.019840538 -0.01315213 -0.010509205 -0.035860277 -516.50213 0 641900 -516.50213 -516.50213 0.02328301 0.014688852 0.011151221 0.044008956 -516.50213 0 642000 -516.50213 -516.50213 -0.015410433 -0.0095795271 -0.0071396818 -0.029512089 -516.50213 0 642100 -516.50213 -516.50213 -0.015409557 -0.0095785781 -0.0071385456 -0.029511548 -516.50213 0 642200 -516.50213 -516.50213 -0.015409744 -0.0095784001 -0.007138182 -0.029512651 -516.50213 0 642300 -516.50213 -516.50213 0.014950748 0.0090179695 0.0064821696 0.029352105 -516.50213 0 642400 -516.50213 -516.50213 0.022824343 0.014126445 0.01047812 0.043868465 -516.50213 0 642500 -516.50213 -516.50213 -0.022880424 -0.014161147 -0.0105039 -0.043976226 -516.50213 0 642600 -516.50213 -516.50213 -0.02288108 -0.014161272 -0.010503963 -0.043978005 -516.50213 0 642700 -516.50213 -516.50213 0.022818212 0.014121743 0.010474329 0.043858565 -516.50213 0 642800 -516.50213 -516.50213 0.019587566 0.012941564 0.010265876 0.035555258 -516.50213 0 642900 -516.50213 -516.50213 -0.015497664 -0.010129081 -0.0079466338 -0.028417279 -516.50213 0 643000 -516.50213 -516.50213 0.014793079 0.0076891462 0.0044823736 0.032207717 -516.50213 0 643100 -516.50213 -516.50213 0.0080396448 0.0050975958 0.0038812841 0.015140054 -516.50213 0 643200 -516.50213 -516.50213 0.018167747 0.0097081866 0.0059524379 0.038842615 -516.50213 0 643300 -516.50213 -516.50213 0.018160109 0.0097014868 0.0059458487 0.038832992 -516.50213 0 643400 -516.50213 -516.50213 0.017847024 0.0087678446 0.004653062 0.040120167 -516.50213 0 643500 -516.50213 -516.50213 0.017836349 0.0087600903 0.0046448839 0.040104073 -516.50213 0 643600 -516.50213 -516.50213 0.0095752272 0.0084759915 0.0083986832 0.011851007 -516.50213 0 643700 -516.50213 -516.50213 0.0094224498 0.0083343175 0.0082224866 0.011710545 -516.50213 0 643800 -516.50213 -516.50213 0.0094210226 0.008333405 0.0082218055 0.011707857 -516.50213 0 643900 -516.50213 -516.50213 0.017817675 0.008745044 0.0046309411 0.040077039 -516.50213 0 644000 -516.50213 -516.50213 0.017814096 0.0087421661 0.0046282845 0.040071837 -516.50213 0 644007 -516.50213 -516.50213 -0.0066889311 -0.0031281641 -0.0013696262 -0.015569003 -516.50213 0 Loop time of 2.80559 on 1 procs for 5000 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -516.500863256 -516.502130199 -516.502130198 Force two-norm initial, final = 0.73849 1.29523e-05 Force max component initial, final = 0.578481 1.23798e-05 Final line search alpha, max atom move = 1 1.23798e-05 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3597 | 2.3597 | 2.3597 | 0.0 | 84.11 Neigh | 0.017761 | 0.017761 | 0.017761 | 0.0 | 0.63 Comm | 0.092311 | 0.092311 | 0.092311 | 0.0 | 3.29 Output | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.03 Modify | 0.0043874 | 0.0043874 | 0.0043874 | 0.0 | 0.16 Other | | 0.3306 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 644007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644007 -516.50264 -516.50264 40.538619 831.23396 140.63448 -850.25257 -516.50264 0 644100 -516.50673 -516.50673 16.008677 -35.404895 47.136207 36.29472 -516.50673 0 644200 -516.50677 -516.50677 -7.3073842 -13.596244 -5.106016 -3.2198923 -516.50677 0 644300 -516.50677 -516.50677 -0.013582024 -0.0022271862 -0.3121108 0.27359191 -516.50677 0 644400 -516.50677 -516.50677 -0.0058210869 -0.025858543 -0.0027440763 0.011139358 -516.50677 0 644500 -516.50677 -516.50677 0.008679634 0.031611213 0.0096458025 -0.015218114 -516.50677 0 644600 -516.50677 -516.50677 0.00019682052 -0.00073371723 0.00063094921 0.00069322958 -516.50677 0 644696 -516.50677 -516.50677 1.8638249e-05 9.7248871e-06 1.7138796e-05 2.9051065e-05 -516.50677 0 Loop time of 0.821368 on 1 procs for 689 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 = -516.502640258 -516.506771584 -516.506771584 Force two-norm initial, final = 0.976375 2.80882e-08 Force max component initial, final = 0.675901 2.30989e-08 Final line search alpha, max atom move = 1 2.30989e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72831 | 0.72831 | 0.72831 | 0.0 | 88.67 Neigh | 0.019973 | 0.019973 | 0.019973 | 0.0 | 2.43 Comm | 0.0153 | 0.0153 | 0.0153 | 0.0 | 1.86 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.08 Other | | 0.057 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 644696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644696 -516.53408 -516.53408 20.885413 1044.9811 62.775114 -1045.0999 -516.53408 0 644700 -516.53698 -516.53698 -1462.6923 -2252.9451 -924.26696 -1210.8648 -516.53698 0 644800 -516.54042 -516.54042 -5.8804867 2.7434899 26.197359 -46.582309 -516.54042 0 644900 -516.54044 -516.54044 3.1859082 -1.2380978 1.9594505 8.8363719 -516.54044 0 645000 -516.54044 -516.54044 0.929909 1.7405632 -0.83779992 1.8869637 -516.54044 0 645100 -516.54044 -516.54044 -0.052750964 -0.04881534 -0.10150179 -0.0079357621 -516.54044 0 645200 -516.54044 -516.54044 0.00018074606 3.4037926e-05 0.0015116218 -0.0010034215 -516.54044 0 645300 -516.54044 -516.54044 5.1938154e-05 0.00050586045 -0.00021232755 -0.00013771844 -516.54044 0 645338 -516.54044 -516.54044 1.3055087e-07 1.1730629e-06 -4.673776e-06 3.8923657e-06 -516.54044 0 Loop time of 0.401932 on 1 procs for 642 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.534080868 -516.540439806 -516.540439806 Force two-norm initial, final = 1.20583 1.08669e-08 Force max component initial, final = 0.830572 3.71346e-09 Final line search alpha, max atom move = 1 3.71346e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.288 | 0.288 | 0.288 | 0.0 | 71.65 Neigh | 0.036963 | 0.036963 | 0.036963 | 0.0 | 9.20 Comm | 0.014803 | 0.014803 | 0.014803 | 0.0 | 3.68 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.16 Other | | 0.0614 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645338 -516.59567 -516.59567 -143.2603 788.21979 23.398566 -1241.3993 -516.59567 0 645400 -516.60431 -516.60431 -22.544489 -2.810002 -37.261161 -27.562303 -516.60431 0 645500 -516.60458 -516.60458 -10.932424 4.4886064 -19.643153 -17.642727 -516.60458 0 645600 -516.60459 -516.60459 -1.0259463 1.4990205 3.0406776 -7.6175369 -516.60459 0 645700 -516.60459 -516.60459 -0.41260321 -0.63441868 -0.42877656 -0.17461438 -516.60459 0 645800 -516.60459 -516.60459 0.1688398 0.26856447 0.13221675 0.10573817 -516.60459 0 645878 -516.60459 -516.60459 0.11369897 0.10668153 0.099839385 0.13457598 -516.60459 0 Loop time of 0.381384 on 1 procs for 540 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.595666929 -516.604593889 -516.604593889 Force two-norm initial, final = 1.21176 0.000170195 Force max component initial, final = 0.986244 0.000106936 Final line search alpha, max atom move = 1 0.000106936 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27036 | 0.27036 | 0.27036 | 0.0 | 70.89 Neigh | 0.056824 | 0.056824 | 0.056824 | 0.0 | 14.90 Comm | 0.014131 | 0.014131 | 0.014131 | 0.0 | 3.71 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.15 Other | | 0.0394 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 645878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645878 -516.69084 -516.69084 -347.44446 381.18951 2.1970911 -1425.72 -516.69084 0 645900 -516.69945 -516.69945 -37.287091 -148.82742 77.167437 -40.201289 -516.69945 0 646000 -516.70105 -516.70105 0.18702614 15.668429 -15.248005 0.14065518 -516.70105 0 646100 -516.70107 -516.70107 1.840422 -0.11706721 -0.57533955 6.2136727 -516.70107 0 646200 -516.70107 -516.70107 -2.457489 -3.1923105 -0.12214092 -4.0580155 -516.70107 0 646300 -516.70107 -516.70107 0.043396214 0.034130586 0.050661612 0.045396444 -516.70107 0 646400 -516.70107 -516.70107 0.00036432259 0.00041801712 0.00044821016 0.0002267405 -516.70107 0 646500 -516.70107 -516.70107 1.5272827e-05 6.8410905e-06 2.0354321e-05 1.8623071e-05 -516.70107 0 646528 -516.70107 -516.70107 5.833824e-05 5.3007641e-05 4.0933874e-05 8.1073207e-05 -516.70107 0 Loop time of 0.395463 on 1 procs for 650 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 = -516.690837647 -516.701071332 -516.701071332 Force two-norm initial, final = 1.22998 8.36347e-08 Force max component initial, final = 1.13213 6.43868e-08 Final line search alpha, max atom move = 1 6.43868e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30099 | 0.30099 | 0.30099 | 0.0 | 76.11 Neigh | 0.029324 | 0.029324 | 0.029324 | 0.0 | 7.42 Comm | 0.016471 | 0.016471 | 0.016471 | 0.0 | 4.16 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.16 Other | | 0.04792 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 646528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646528 -516.80944 -516.80944 -425.36425 -57.214248 114.94491 -1333.8234 -516.80944 0 646600 -516.81692 -516.81692 -78.530293 -129.6417 -120.37624 14.427059 -516.81692 0 646700 -516.81701 -516.81701 3.9342567 6.1479323 4.5557187 1.099119 -516.81701 0 646800 -516.81701 -516.81701 0.63979981 -0.70366641 -5.9993025 8.6223683 -516.81701 0 646900 -516.81701 -516.81701 0.083411342 0.0016847612 -0.25575712 0.50430639 -516.81701 0 647000 -516.81701 -516.81701 -8.6191738e-05 0.00032267995 -0.00016569349 -0.00041556168 -516.81701 0 647024 -516.81701 -516.81701 -0.00012110938 0.00019993341 0.00024669743 -0.00080995898 -516.81701 0 Loop time of 0.468794 on 1 procs for 496 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.809435272 -516.817014841 -516.817014841 Force two-norm initial, final = 1.12092 7.02311e-07 Force max component initial, final = 1.05861 6.42895e-07 Final line search alpha, max atom move = 1 6.42895e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35994 | 0.35994 | 0.35994 | 0.0 | 76.78 Neigh | 0.045461 | 0.045461 | 0.045461 | 0.0 | 9.70 Comm | 0.020628 | 0.020628 | 0.020628 | 0.0 | 4.40 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.10 Other | | 0.04223 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 647024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647024 -516.93155 -516.93155 -478.51486 -460.62106 235.91142 -1210.8349 -516.93155 0 647100 -516.93684 -516.93684 42.339022 56.878575 -44.597595 114.73609 -516.93684 0 647200 -516.93689 -516.93689 -3.6235693 -3.3837154 -2.4108725 -5.07612 -516.93689 0 647300 -516.93689 -516.93689 0.14139785 0.34689145 0.13221691 -0.054914815 -516.93689 0 647400 -516.93689 -516.93689 0.0012287407 0.0080927912 0.0033820342 -0.0077886034 -516.93689 0 647500 -516.93689 -516.93689 -0.00039287341 -0.00095121155 0.0014634489 -0.0016908576 -516.93689 0 647568 -516.93689 -516.93689 -3.025936e-06 -1.3972612e-07 -2.5641815e-05 1.6703733e-05 -516.93689 0 Loop time of 0.363513 on 1 procs for 544 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.931546258 -516.936894804 -516.936894804 Force two-norm initial, final = 1.09255 3.88717e-08 Force max component initial, final = 0.960605 2.03322e-08 Final line search alpha, max atom move = 1 2.03322e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28913 | 0.28913 | 0.28913 | 0.0 | 79.54 Neigh | 0.023163 | 0.023163 | 0.023163 | 0.0 | 6.37 Comm | 0.012979 | 0.012979 | 0.012979 | 0.0 | 3.57 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.14 Other | | 0.0376 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 647568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647568 -517.03732 -517.03732 -448.76429 -686.50466 321.07517 -980.86339 -517.03732 0 647600 -517.04023 -517.04023 -22.757492 -86.092334 -64.409725 82.229584 -517.04023 0 647700 -517.04049 -517.04049 4.5426946 1.2273412 14.52389 -2.1231473 -517.04049 0 647800 -517.0405 -517.0405 0.59511356 1.2723805 0.17438106 0.33857908 -517.0405 0 647900 -517.0405 -517.0405 0.2154651 0.53203096 0.079935143 0.0344292 -517.0405 0 648000 -517.0405 -517.0405 -0.00071105091 -0.0080760383 -0.00026665677 0.0062095423 -517.0405 0 648093 -517.0405 -517.0405 2.8607944e-05 9.9624816e-05 0.00019938765 -0.00021318863 -517.0405 0 Loop time of 0.276962 on 1 procs for 525 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.037324803 -517.040495507 -517.040495507 Force two-norm initial, final = 1.01565 2.48055e-07 Force max component initial, final = 0.777904 1.69079e-07 Final line search alpha, max atom move = 1 1.69079e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20985 | 0.20985 | 0.20985 | 0.0 | 75.77 Neigh | 0.023749 | 0.023749 | 0.023749 | 0.0 | 8.57 Comm | 0.011477 | 0.011477 | 0.011477 | 0.0 | 4.14 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.17 Other | | 0.03133 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9397 Ave neighs/atom = 81.0086 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648093 -517.10873 -517.10873 -409.24616 -868.78897 364.80609 -723.7556 -517.10873 0 648100 -517.10996 -517.10996 67.454761 -4.6621884 112.12513 94.901337 -517.10996 0 648200 -517.11041 -517.11041 -0.49824786 2.6086364 -2.1484512 -1.9549288 -517.11041 0 648300 -517.11041 -517.11041 -0.3056024 -0.041962631 -0.9871412 0.11229663 -517.11041 0 648400 -517.11041 -517.11041 0.8668981 1.6442981 -0.45878348 1.4151797 -517.11041 0 648500 -517.11041 -517.11041 0.072834934 0.063565733 0.074927345 0.080011725 -517.11041 0 648600 -517.11041 -517.11041 0.0051057677 -0.0024544766 0.010911363 0.0068604164 -517.11041 0 648700 -517.11041 -517.11041 0.0016669414 0.0021080732 0.00038170864 0.0025110425 -517.11041 0 648800 -517.11041 -517.11041 -6.1481236e-05 -6.3466935e-05 -5.9561045e-05 -6.1415728e-05 -517.11041 0 648900 -517.11041 -517.11041 3.7938455e-08 1.7293728e-08 4.6070477e-09 9.1914589e-08 -517.11041 0 648941 -517.11041 -517.11041 -4.4718661e-09 -1.717069e-08 -7.6009288e-10 4.5151841e-09 -517.11041 0 Loop time of 0.428387 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 = -517.108732141 -517.110409031 -517.110409031 Force two-norm initial, final = 0.95961 2.6495e-11 Force max component initial, final = 0.688845 1.36154e-11 Final line search alpha, max atom move = 1 1.36154e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3489 | 0.3489 | 0.3489 | 0.0 | 81.45 Neigh | 0.013563 | 0.013563 | 0.013563 | 0.0 | 3.17 Comm | 0.015728 | 0.015728 | 0.015728 | 0.0 | 3.67 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.04 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.16 Other | | 0.04933 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 Neighbor list builds = 53 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648941 -517.13703 -517.13703 -198.258 -753.3468 499.05397 -340.48115 -517.13703 0 649000 -517.13745 -517.13745 -25.421984 -51.870496 3.7105372 -28.105992 -517.13745 0 649100 -517.13746 -517.13746 2.2451814 2.9805146 0.70791418 3.0471154 -517.13746 0 649200 -517.13746 -517.13746 -0.12542862 -0.86824481 0.51830518 -0.02634621 -517.13746 0 649300 -517.13746 -517.13746 0.11826552 0.088806141 0.42710262 -0.16111221 -517.13746 0 649400 -517.13746 -517.13746 -0.0039977541 0.0043995361 0.013253991 -0.029646789 -517.13746 0 649500 -517.13746 -517.13746 -0.00029661539 0.00086345857 0.0078581658 -0.0096114705 -517.13746 0 649600 -517.13746 -517.13746 -0.00086599429 -0.0013273223 0.00036554024 -0.0016362008 -517.13746 0 649700 -517.13746 -517.13746 -0.00012468043 -0.00017975588 -0.00018795831 -6.3271112e-06 -517.13746 0 649800 -517.13746 -517.13746 -2.4698233e-08 1.2799394e-07 -3.1920593e-07 1.1711729e-07 -517.13746 0 649814 -517.13746 -517.13746 -1.4592199e-11 1.3959955e-08 1.5521087e-08 -2.9524819e-08 -517.13746 0 Loop time of 0.421895 on 1 procs for 873 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.13702873 -517.137460225 -517.137460225 Force two-norm initial, final = 0.769328 3.36809e-11 Force max component initial, final = 0.597184 2.34041e-11 Final line search alpha, max atom move = 1 2.34041e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35093 | 0.35093 | 0.35093 | 0.0 | 83.18 Neigh | 0.0075684 | 0.0075684 | 0.0075684 | 0.0 | 1.79 Comm | 0.015073 | 0.015073 | 0.015073 | 0.0 | 3.57 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.04 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.18 Other | | 0.04742 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649814 -517.1189 -517.1189 53.73581 -505.45716 593.11798 73.546611 -517.1189 0 649900 -517.11905 -517.11905 -0.19665002 -0.22674101 -0.091892285 -0.27131678 -517.11905 0 650000 -517.11905 -517.11905 0.073458605 0.075093887 0.05607873 0.089203197 -517.11905 0 650100 -517.11905 -517.11905 0.00056198962 0.007538449 -0.00048400215 -0.005368478 -517.11905 0 650182 -517.11905 -517.11905 -4.2052156e-05 7.331216e-06 -9.9375411e-05 -3.4112272e-05 -517.11905 0 Loop time of 0.176966 on 1 procs for 368 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 = -517.118898251 -517.119052799 -517.119052799 Force two-norm initial, final = 0.621419 8.40533e-08 Force max component initial, final = 0.470121 7.87491e-08 Final line search alpha, max atom move = 1 7.87491e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1467 | 0.1467 | 0.1467 | 0.0 | 82.89 Neigh | 0.004266 | 0.004266 | 0.004266 | 0.0 | 2.41 Comm | 0.0063138 | 0.0063138 | 0.0063138 | 0.0 | 3.57 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.16 Other | | 0.01937 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 650182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650182 -517.06383 -517.06383 209.62137 -400.39096 574.53423 454.72086 -517.06383 0 650200 -517.06448 -517.06448 -15.314169 -13.395847 -5.7163346 -26.830324 -517.06448 0 650300 -517.06456 -517.06456 3.1938221 28.355765 -18.209321 -0.56497755 -517.06456 0 650400 -517.06457 -517.06457 0.43822069 0.5373132 0.18794749 0.58940138 -517.06457 0 650500 -517.06457 -517.06457 0.018015455 0.10892484 -0.013874473 -0.041004006 -517.06457 0 650600 -517.06457 -517.06457 0.010394692 0.0075295424 0.011974468 0.011680066 -517.06457 0 650700 -517.06457 -517.06457 -3.250887e-05 -1.7985239e-05 -0.00014684872 6.7307352e-05 -517.06457 0 650702 -517.06457 -517.06457 1.0353084e-05 6.5037263e-06 1.1918456e-05 1.2637071e-05 -517.06457 0 Loop time of 0.238825 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 = -517.063829173 -517.064566525 -517.064566525 Force two-norm initial, final = 0.672572 1.93916e-08 Force max component initial, final = 0.455405 1.00167e-08 Final line search alpha, max atom move = 1 1.00167e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18803 | 0.18803 | 0.18803 | 0.0 | 78.73 Neigh | 0.0114 | 0.0114 | 0.0114 | 0.0 | 4.77 Comm | 0.010017 | 0.010017 | 0.010017 | 0.0 | 4.19 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.06 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.17 Other | | 0.02884 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 650702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650702 -516.98321 -516.98321 354.39245 -304.07513 561.73505 805.51743 -516.98321 0 650800 -516.98511 -516.98511 2.0909521 0.049998382 0.42514823 5.7977096 -516.98511 0 650900 -516.98512 -516.98512 -1.811803 1.2799242 -0.6387808 -6.0765524 -516.98512 0 650996 -516.98512 -516.98512 0.0015639344 -0.01320428 0.0089300986 0.008965985 -516.98512 0 Loop time of 0.145433 on 1 procs for 294 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.983212384 -516.985119432 -516.985119432 Force two-norm initial, final = 0.837699 2.271e-05 Force max component initial, final = 0.638572 1.04719e-05 Final line search alpha, max atom move = 1 1.04719e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10682 | 0.10682 | 0.10682 | 0.0 | 73.45 Neigh | 0.015547 | 0.015547 | 0.015547 | 0.0 | 10.69 Comm | 0.0064328 | 0.0064328 | 0.0064328 | 0.0 | 4.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.15 Other | | 0.01637 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9395 ave 9395 max 9395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9395 Ave neighs/atom = 80.9914 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 : 650996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650996 -516.88962 -516.88962 555.04273 -59.287687 605.95706 1118.4588 -516.88962 0 651000 -516.89052 -516.89052 -746.0961 -1357.5532 -1210.3443 329.60919 -516.89052 0 651100 -516.89335 -516.89335 30.653646 35.543952 55.54364 0.87334615 -516.89335 0 651200 -516.89337 -516.89337 -0.049609496 0.80301892 0.49823284 -1.4500802 -516.89337 0 651300 -516.89337 -516.89337 -0.0045024419 0.019907815 0.0058081512 -0.039223292 -516.89337 0 651400 -516.89337 -516.89337 0.0027783326 -0.0014525702 0.007772861 0.0020147069 -516.89337 0 651500 -516.89337 -516.89337 -0.00010901955 -7.6445768e-05 -0.00011500332 -0.00013560957 -516.89337 0 651600 -516.89337 -516.89337 2.3124353e-08 5.2030859e-08 -5.9659948e-08 7.7002147e-08 -516.89337 0 651700 -516.89337 -516.89337 4.7532094e-09 1.3584654e-08 1.2337209e-08 -1.1662235e-08 -516.89337 0 651702 -516.89337 -516.89337 -3.8130331e-09 5.3094842e-09 -1.6580375e-08 -1.6820902e-10 -516.89337 0 Loop time of 0.312723 on 1 procs for 706 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 = -516.889624078 -516.893368971 -516.893368971 Force two-norm initial, final = 1.04515 1.46693e-11 Force max component initial, final = 0.886841 1.31495e-11 Final line search alpha, max atom move = 1 1.31495e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24443 | 0.24443 | 0.24443 | 0.0 | 78.16 Neigh | 0.017357 | 0.017357 | 0.017357 | 0.0 | 5.55 Comm | 0.013075 | 0.013075 | 0.013075 | 0.0 | 4.18 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.04 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.18 Other | | 0.03717 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 651702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651702 -516.79874 -516.79874 743.81131 254.25337 594.89495 1382.2856 -516.79874 0 651800 -516.80503 -516.80503 7.3063578 14.721731 0.22773777 6.9696045 -516.80503 0 651900 -516.80504 -516.80504 -2.263951 -2.0801047 -4.0415904 -0.67015785 -516.80504 0 652000 -516.80504 -516.80504 0.063876822 -0.085467909 0.19023554 0.086862835 -516.80504 0 652100 -516.80504 -516.80504 0.010361211 0.00832561 0.0031989118 0.01955911 -516.80504 0 652200 -516.80504 -516.80504 0.0045768141 0.0070284714 0.0022801186 0.0044218523 -516.80504 0 652300 -516.80504 -516.80504 1.172802e-05 -4.1646242e-05 4.7757099e-05 2.9073205e-05 -516.80504 0 652378 -516.80504 -516.80504 5.4387358e-06 6.6354985e-06 6.5190266e-07 9.0288062e-06 -516.80504 0 Loop time of 0.302807 on 1 procs for 676 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 = -516.798742922 -516.805041824 -516.805041824 Force two-norm initial, final = 1.25657 1.0055e-08 Force max component initial, final = 1.09641 7.16239e-09 Final line search alpha, max atom move = 1 7.16239e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23441 | 0.23441 | 0.23441 | 0.0 | 77.41 Neigh | 0.019448 | 0.019448 | 0.019448 | 0.0 | 6.42 Comm | 0.012678 | 0.012678 | 0.012678 | 0.0 | 4.19 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.16 Other | | 0.03569 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 652378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652378 -516.7303 -516.7303 905.04038 648.80338 472.41894 1593.8988 -516.7303 0 652400 -516.73876 -516.73876 -145.40268 -88.909951 115.77953 -463.07761 -516.73876 0 652500 -516.74001 -516.74001 -12.940324 -36.775381 11.443729 -13.48932 -516.74001 0 652600 -516.74002 -516.74002 -0.056250445 -0.17993564 -0.2721409 0.2833252 -516.74002 0 652700 -516.74002 -516.74002 -0.3035975 -0.16583592 -0.69251545 -0.052441124 -516.74002 0 652800 -516.74002 -516.74002 -0.058936561 -0.0015038381 -0.065583123 -0.10972272 -516.74002 0 652900 -516.74002 -516.74002 -3.8799544e-06 -2.5396495e-05 -2.302136e-05 3.6777993e-05 -516.74002 0 653000 -516.74002 -516.74002 1.0963217e-05 7.2302147e-06 1.3256923e-05 1.2402513e-05 -516.74002 0 653042 -516.74002 -516.74002 -2.6313997e-07 -7.2305936e-08 -2.6934204e-07 -4.4777194e-07 -516.74002 0 Loop time of 0.327489 on 1 procs for 664 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 = -516.730297475 -516.74002323 -516.74002323 Force two-norm initial, final = 1.4699 5.46954e-10 Force max component initial, final = 1.26491 3.55422e-10 Final line search alpha, max atom move = 1 3.55422e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24803 | 0.24803 | 0.24803 | 0.0 | 75.74 Neigh | 0.024985 | 0.024985 | 0.024985 | 0.0 | 7.63 Comm | 0.014226 | 0.014226 | 0.014226 | 0.0 | 4.34 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.17 Other | | 0.0396 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 653042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653042 -516.70112 -516.70112 808.89883 764.6336 293.70241 1368.3605 -516.70112 0 653100 -516.70819 -516.70819 -50.11171 -71.849317 -98.648164 20.16235 -516.70819 0 653200 -516.70849 -516.70849 -18.919599 -12.178365 -5.6432189 -38.937212 -516.70849 0 653300 -516.70849 -516.70849 3.7981566 -1.1351289 7.8945184 4.6350805 -516.70849 0 653400 -516.70849 -516.70849 -0.19489773 -0.49532644 -0.090078711 0.00071196474 -516.70849 0 653500 -516.70849 -516.70849 -0.17824486 -0.11512013 -0.018369554 -0.40124489 -516.70849 0 653600 -516.70849 -516.70849 -0.066936814 0.035577266 -0.10870318 -0.12768453 -516.70849 0 653700 -516.70849 -516.70849 -0.0067216891 -0.0022049979 -0.016149971 -0.0018100984 -516.70849 0 653800 -516.70849 -516.70849 -0.0015976623 0.010229946 -0.013376563 -0.0016463695 -516.70849 0 653860 -516.70849 -516.70849 3.0914519e-05 2.6628451e-05 3.4150256e-05 3.196485e-05 -516.70849 0 Loop time of 0.415219 on 1 procs for 818 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 = -516.701122207 -516.708492441 -516.708492441 Force two-norm initial, final = 1.31104 4.41111e-08 Force max component initial, final = 1.0867 2.71405e-08 Final line search alpha, max atom move = 1 2.71405e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31807 | 0.31807 | 0.31807 | 0.0 | 76.60 Neigh | 0.027535 | 0.027535 | 0.027535 | 0.0 | 6.63 Comm | 0.017632 | 0.017632 | 0.017632 | 0.0 | 4.25 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.18 Other | | 0.05112 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653860 -516.69481 -516.69481 405.99269 405.97938 124.34375 687.65493 -516.69481 0 653900 -516.69654 -516.69654 -23.985969 -19.68334 -56.165749 3.8911834 -516.69654 0 654000 -516.69669 -516.69669 -1.3206487 0.14473756 -2.2600487 -1.8466349 -516.69669 0 654100 -516.69669 -516.69669 0.26159859 -0.61017875 0.057184498 1.33779 -516.69669 0 654200 -516.69669 -516.69669 -0.66010143 0.10377487 -0.93462125 -1.1494579 -516.69669 0 654300 -516.69669 -516.69669 -0.06930531 -1.1180428 0.58461316 0.32551372 -516.69669 0 654400 -516.69669 -516.69669 0.0092339149 0.012215018 0.0042817245 0.011205002 -516.69669 0 654500 -516.69669 -516.69669 4.0562305e-05 -3.3589382e-07 4.5116155e-06 0.00011751119 -516.69669 0 654600 -516.69669 -516.69669 -5.0257004e-05 -5.2657287e-05 -5.1293271e-05 -4.6820453e-05 -516.69669 0 654700 -516.69669 -516.69669 -9.6122596e-09 -9.8901626e-09 -1.0206194e-08 -8.7404222e-09 -516.69669 0 654729 -516.69669 -516.69669 -3.951208e-09 -7.6493403e-09 -5.519874e-09 1.3155902e-09 -516.69669 0 Loop time of 0.400414 on 1 procs for 869 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 = -516.694808766 -516.696688627 -516.696688627 Force two-norm initial, final = 0.663438 7.79649e-12 Force max component initial, final = 0.546457 6.07977e-12 Final line search alpha, max atom move = 1 6.07977e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32049 | 0.32049 | 0.32049 | 0.0 | 80.04 Neigh | 0.014021 | 0.014021 | 0.014021 | 0.0 | 3.50 Comm | 0.015976 | 0.015976 | 0.015976 | 0.0 | 3.99 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.04 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.19 Other | | 0.04901 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 654729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654729 -516.69704 -516.69704 2.5611177 -15.49818 -4.1077079 27.289241 -516.69704 0 654800 -516.69704 -516.69704 0.60524801 0.38108184 1.3974438 0.037218391 -516.69704 0 654900 -516.69704 -516.69704 0.15893773 -0.066884216 -0.01981755 0.56351495 -516.69704 0 654919 -516.69704 -516.69704 -0.064126504 -0.14992426 -0.097564463 0.05510921 -516.69704 0 Loop time of 0.113568 on 1 procs for 190 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 = -516.697035557 -516.697036674 -516.697036674 Force two-norm initial, final = 0.0255993 0.000176796 Force max component initial, final = 0.021693 0.00011918 Final line search alpha, max atom move = 1 0.00011918 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091883 | 0.091883 | 0.091883 | 0.0 | 80.91 Neigh | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.46 Comm | 0.0045362 | 0.0045362 | 0.0045362 | 0.0 | 3.99 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.04 Modify | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.20 Other | | 0.01635 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654919 -516.70741 -516.70741 -408.89058 -462.39791 -151.89692 -612.37692 -516.70741 0 655000 -516.70917 -516.70917 10.38202 4.1423617 20.07542 6.9282793 -516.70917 0 655100 -516.70918 -516.70918 0.29546503 1.275214 1.1493518 -1.5381707 -516.70918 0 655200 -516.70919 -516.70919 0.18091299 -0.1424519 0.44580217 0.23938869 -516.70919 0 655300 -516.70919 -516.70919 0.0013045022 0.0060568542 0.0030662218 -0.0052095694 -516.70919 0 655400 -516.70919 -516.70919 1.3706361e-06 -8.9138804e-07 3.9175155e-06 1.0857807e-06 -516.70919 0 655458 -516.70919 -516.70919 8.425431e-09 3.0778465e-08 -9.3866871e-08 8.8364699e-08 -516.70919 0 Loop time of 0.306035 on 1 procs for 539 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.707407849 -516.709185245 -516.709185245 Force two-norm initial, final = 0.645028 2.95189e-10 Force max component initial, final = 0.486797 7.45916e-11 Final line search alpha, max atom move = 1 7.45916e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2374 | 0.2374 | 0.2374 | 0.0 | 77.57 Neigh | 0.017276 | 0.017276 | 0.017276 | 0.0 | 5.65 Comm | 0.012585 | 0.012585 | 0.012585 | 0.0 | 4.11 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.20 Other | | 0.03807 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 655458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655458 -516.73383 -516.73383 -715.80886 -730.33246 -328.30523 -1088.7889 -516.73383 0 655500 -516.73926 -516.73926 -15.117617 -37.135765 -33.788149 25.571064 -516.73926 0 655600 -516.73951 -516.73951 7.7423848 6.8148319 8.287029 8.1252936 -516.73951 0 655700 -516.73951 -516.73951 0.40955705 0.1557936 1.7558668 -0.68298923 -516.73951 0 655800 -516.73951 -516.73951 -0.081722311 -0.12932073 -0.00010764629 -0.11573856 -516.73951 0 655900 -516.73951 -516.73951 -0.00044692936 -7.8897873e-05 0.00057767852 -0.0018395687 -516.73951 0 656000 -516.73951 -516.73951 -1.8752022e-05 -0.0001484264 9.016609e-05 2.0042484e-06 -516.73951 0 656055 -516.73951 -516.73951 5.5519545e-06 4.7920765e-06 5.5679227e-06 6.2958642e-06 -516.73951 0 Loop time of 0.292566 on 1 procs for 597 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.733830243 -516.739511214 -516.739511214 Force two-norm initial, final = 1.11585 9.8416e-09 Force max component initial, final = 0.865243 5.00205e-09 Final line search alpha, max atom move = 1 5.00205e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22283 | 0.22283 | 0.22283 | 0.0 | 76.16 Neigh | 0.022856 | 0.022856 | 0.022856 | 0.0 | 7.81 Comm | 0.012947 | 0.012947 | 0.012947 | 0.0 | 4.43 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.16 Other | | 0.03336 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 656055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656055 -516.79159 -516.79159 -871.29326 -726.90245 -503.69701 -1383.2803 -516.79159 0 656100 -516.79989 -516.79989 99.134109 129.37997 115.98758 52.034784 -516.79989 0 656200 -516.80021 -516.80021 -5.0513043 -0.60725761 -16.140385 1.5937294 -516.80021 0 656300 -516.80024 -516.80024 -1.356353 7.9543684 -5.8219549 -6.2014726 -516.80024 0 656400 -516.80024 -516.80024 -0.052738362 0.13786633 -0.14547041 -0.15061101 -516.80024 0 656500 -516.80024 -516.80024 -0.055063938 -0.076522591 -0.035232832 -0.053436393 -516.80024 0 656519 -516.80024 -516.80024 0.0073510098 -0.024980338 0.0107428 0.036290567 -516.80024 0 Loop time of 0.242923 on 1 procs for 464 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 = -516.791591722 -516.800237812 -516.800237812 Force two-norm initial, final = 1.35883 3.86021e-05 Force max component initial, final = 1.09867 2.88168e-05 Final line search alpha, max atom move = 1 2.88168e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17647 | 0.17647 | 0.17647 | 0.0 | 72.64 Neigh | 0.027556 | 0.027556 | 0.027556 | 0.0 | 11.34 Comm | 0.010741 | 0.010741 | 0.010741 | 0.0 | 4.42 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.18 Other | | 0.02765 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656519 -516.87672 -516.87672 -723.12915 -337.7363 -623.41227 -1208.2389 -516.87672 0 656600 -516.88256 -516.88256 9.6431761 38.276413 29.470718 -38.817603 -516.88256 0 656700 -516.88265 -516.88265 -16.09072 -18.290136 -26.203952 -3.7780716 -516.88265 0 656800 -516.88265 -516.88265 -3.995109 -4.4811082 -3.0286575 -4.4755612 -516.88265 0 656900 -516.88265 -516.88265 -0.14075114 -0.02860793 -0.20717692 -0.18646857 -516.88265 0 657000 -516.88265 -516.88265 -0.14078111 -0.11545066 -0.010979921 -0.29591276 -516.88265 0 657100 -516.88265 -516.88265 -0.052718746 -0.04029037 -0.096008928 -0.02185694 -516.88265 0 657200 -516.88265 -516.88265 -0.015292688 -0.09880573 0.075807449 -0.022879784 -516.88265 0 657300 -516.88265 -516.88265 0.00058602557 -0.00044740809 0.00053377469 0.0016717101 -516.88265 0 657327 -516.88265 -516.88265 -2.7593012e-05 -9.5236769e-05 0.0002076056 -0.00019514787 -516.88265 0 Loop time of 0.371724 on 1 procs for 808 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.876723579 -516.882649246 -516.882649246 Force two-norm initial, final = 1.15992 2.39246e-07 Force max component initial, final = 0.95902 1.64716e-07 Final line search alpha, max atom move = 1 1.64716e-07 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28915 | 0.28915 | 0.28915 | 0.0 | 77.79 Neigh | 0.020946 | 0.020946 | 0.020946 | 0.0 | 5.63 Comm | 0.01571 | 0.01571 | 0.01571 | 0.0 | 4.23 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.18 Other | | 0.04514 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 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 : 657327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657327 -516.96501 -516.96501 -504.9179 19.972488 -589.8071 -944.9191 -516.96501 0 657400 -516.96839 -516.96839 -7.2140689 -8.0952924 -11.857146 -1.6897684 -516.96839 0 657500 -516.96843 -516.96843 0.89233102 2.3332768 0.16918732 0.17452895 -516.96843 0 657600 -516.96843 -516.96843 -0.13446778 -0.016203575 1.003614 -1.3908137 -516.96843 0 657700 -516.96843 -516.96843 0.01307142 -0.15035125 0.14646612 0.043099395 -516.96843 0 657711 -516.96843 -516.96843 -0.0029845443 -0.036970338 -0.020721602 0.048738307 -516.96843 0 Loop time of 0.196713 on 1 procs for 384 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 = -516.965013084 -516.96843415 -516.96843415 Force two-norm initial, final = 0.920357 0.000108788 Force max component initial, final = 0.749642 3.86643e-05 Final line search alpha, max atom move = 1 3.86643e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14142 | 0.14142 | 0.14142 | 0.0 | 71.89 Neigh | 0.023688 | 0.023688 | 0.023688 | 0.0 | 12.04 Comm | 0.0087316 | 0.0087316 | 0.0087316 | 0.0 | 4.44 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.16 Other | | 0.02251 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 657711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657711 -517.04084 -517.04084 -321.61078 269.01412 -557.97845 -675.868 -517.04084 0 657800 -517.04256 -517.04256 -27.074049 9.0666199 -34.145916 -56.142849 -517.04256 0 657900 -517.04257 -517.04257 -0.6455997 0.04231163 1.3853051 -3.3644158 -517.04257 0 658000 -517.04257 -517.04257 0.18233959 0.37585314 0.28931137 -0.11814575 -517.04257 0 658100 -517.04257 -517.04257 -0.35342585 -0.29172723 -0.28505523 -0.48349509 -517.04257 0 658200 -517.04257 -517.04257 -0.051023178 0.014904119 -0.11809063 -0.049883027 -517.04257 0 658300 -517.04257 -517.04257 -0.0019145989 0.00114269 -0.0045091207 -0.002377366 -517.04257 0 658400 -517.04257 -517.04257 -0.0018657798 -0.0027200992 0.00078160011 -0.0036588403 -517.04257 0 658469 -517.04257 -517.04257 -0.00033696467 -0.00030989097 -0.00031029906 -0.00039070396 -517.04257 0 Loop time of 0.357272 on 1 procs for 758 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 = -517.040844504 -517.042567293 -517.042567293 Force two-norm initial, final = 0.749766 4.73274e-07 Force max component initial, final = 0.536013 3.0986e-07 Final line search alpha, max atom move = 1 3.0986e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28902 | 0.28902 | 0.28902 | 0.0 | 80.90 Neigh | 0.012631 | 0.012631 | 0.012631 | 0.0 | 3.54 Comm | 0.013601 | 0.013601 | 0.013601 | 0.0 | 3.81 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.17 Other | | 0.04133 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 658469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658469 -517.09176 -517.09176 -215.53561 362.94713 -582.27873 -427.27521 -517.09176 0 658500 -517.09244 -517.09244 -21.429705 14.762543 -24.965157 -54.086502 -517.09244 0 658600 -517.09249 -517.09249 -0.59441611 -4.2353166 0.26605575 2.1860125 -517.09249 0 658700 -517.09249 -517.09249 2.4105548 1.9101662 2.5585401 2.7629582 -517.09249 0 658800 -517.09249 -517.09249 -0.069460219 -0.059787907 -0.034852224 -0.11374053 -517.09249 0 658900 -517.09249 -517.09249 -0.0027794214 -9.0719658e-05 0.0041324303 -0.012379975 -517.09249 0 659000 -517.09249 -517.09249 -0.00099855698 -0.0013701361 -0.00075678015 -0.00086875472 -517.09249 0 659100 -517.09249 -517.09249 -6.1533325e-05 -3.7644089e-05 -9.9102823e-05 -4.7853064e-05 -517.09249 0 659200 -517.09249 -517.09249 -2.877129e-07 -3.5217293e-07 -2.919027e-07 -2.1906306e-07 -517.09249 0 659266 -517.09249 -517.09249 -8.871256e-09 -1.2645876e-08 -1.0808437e-08 -3.1594558e-09 -517.09249 0 Loop time of 0.397483 on 1 procs for 797 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 = -517.09176036 -517.092491 -517.092491 Force two-norm initial, final = 0.651267 1.54867e-11 Force max component initial, final = 0.461694 1.00235e-11 Final line search alpha, max atom move = 1 1.00235e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32899 | 0.32899 | 0.32899 | 0.0 | 82.77 Neigh | 0.0066879 | 0.0066879 | 0.0066879 | 0.0 | 1.68 Comm | 0.014361 | 0.014361 | 0.014361 | 0.0 | 3.61 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.18 Other | | 0.04662 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 659266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659266 -517.10702 -517.10702 -75.797987 490.54999 -596.0486 -121.89535 -517.10702 0 659300 -517.10718 -517.10718 5.4754182 -5.6474822 17.238124 4.8356129 -517.10718 0 659400 -517.10718 -517.10718 -0.066563205 -0.082408378 -0.090664858 -0.026616378 -517.10718 0 659500 -517.10718 -517.10718 -0.055479004 -0.032435327 -0.077095531 -0.056906153 -517.10718 0 659600 -517.10718 -517.10718 -0.0021904986 -0.0028796316 -0.00065653387 -0.0030353303 -517.10718 0 659700 -517.10718 -517.10718 -3.3266972e-07 -4.203252e-06 -1.6089263e-06 4.8141691e-06 -517.10718 0 659800 -517.10718 -517.10718 -1.2900504e-07 -2.1127385e-07 -1.2116736e-07 -5.4573911e-08 -517.10718 0 659868 -517.10718 -517.10718 2.0423644e-08 9.3203286e-09 2.6884775e-08 2.5065827e-08 -517.10718 0 Loop time of 0.287826 on 1 procs for 602 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 = -517.107015102 -517.107178882 -517.107178882 Force two-norm initial, final = 0.620492 3.03838e-11 Force max component initial, final = 0.47255 2.1319e-11 Final line search alpha, max atom move = 1 2.1319e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24098 | 0.24098 | 0.24098 | 0.0 | 83.72 Neigh | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.48 Comm | 0.010346 | 0.010346 | 0.010346 | 0.0 | 3.59 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.16 Other | | 0.03457 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659868 -517.0775 -517.0775 193.27533 766.47216 -489.32728 302.68112 -517.0775 0 659900 -517.07794 -517.07794 4.2089187 -5.8805153 -5.1745573 23.681829 -517.07794 0 660000 -517.07796 -517.07796 0.52450852 -0.57211297 1.4203924 0.72524608 -517.07796 0 660100 -517.07796 -517.07796 0.18261926 1.0211407 0.14216292 -0.61544581 -517.07796 0 660200 -517.07796 -517.07796 0.12341267 0.016749728 0.16689518 0.18659312 -517.07796 0 660300 -517.07796 -517.07796 -0.0019871419 -0.0017317098 -0.0012540972 -0.0029756189 -517.07796 0 660400 -517.07796 -517.07796 -2.3401781e-05 -3.5807256e-05 7.8068671e-07 -3.5178774e-05 -517.07796 0 660500 -517.07796 -517.07796 1.6768022e-08 2.6054771e-08 1.3263226e-08 1.0986069e-08 -517.07796 0 660580 -517.07796 -517.07796 8.6026958e-09 1.6562527e-09 2.3912934e-08 2.3890102e-10 -517.07796 0 Loop time of 0.415381 on 1 procs for 712 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 = -517.077502624 -517.077964755 -517.077964755 Force two-norm initial, final = 0.764142 2.06736e-11 Force max component initial, final = 0.607635 1.89649e-11 Final line search alpha, max atom move = 1 1.89649e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33151 | 0.33151 | 0.33151 | 0.0 | 79.81 Neigh | 0.015332 | 0.015332 | 0.015332 | 0.0 | 3.69 Comm | 0.016121 | 0.016121 | 0.016121 | 0.0 | 3.88 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.04 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.18 Other | | 0.05153 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 660580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660580 -517.00636 -517.00636 392.67204 859.27654 -366.90363 685.6432 -517.00636 0 660600 -517.00791 -517.00791 -65.974853 -45.463661 -8.6005602 -143.86034 -517.00791 0 660700 -517.00816 -517.00816 -1.5056957 6.6640433 -9.9538501 -1.2272803 -517.00816 0 660800 -517.00817 -517.00817 -0.17531766 0.36140759 -1.3745603 0.48719971 -517.00817 0 660900 -517.00817 -517.00817 0.35322958 0.34617612 0.003261401 0.71025123 -517.00817 0 661000 -517.00817 -517.00817 -0.38864457 -0.30047218 -0.44694327 -0.41851827 -517.00817 0 661100 -517.00817 -517.00817 0.023679026 -0.013319593 0.035389404 0.048967267 -517.00817 0 661200 -517.00817 -517.00817 0.084342573 0.18484526 0.066100876 0.0020815819 -517.00817 0 661300 -517.00817 -517.00817 -0.031950818 -0.029020526 -0.035516552 -0.031315376 -517.00817 0 661400 -517.00817 -517.00817 -4.1287072e-07 8.8282177e-06 -5.2101663e-06 -4.8566636e-06 -517.00817 0 661500 -517.00817 -517.00817 -1.5950401e-07 -4.9017222e-07 3.3531616e-07 -3.2365598e-07 -517.00817 0 661600 -517.00817 -517.00817 3.3851624e-09 3.5056264e-08 -1.043696e-08 -1.4463817e-08 -517.00817 0 661619 -517.00817 -517.00817 3.8952994e-09 3.3136944e-09 4.0904412e-09 4.2817626e-09 -517.00817 0 Loop time of 0.581692 on 1 procs for 1039 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.006359414 -517.008166082 -517.008166082 Force two-norm initial, final = 0.937366 8.3222e-12 Force max component initial, final = 0.681285 3.39495e-12 Final line search alpha, max atom move = 1 3.39495e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46645 | 0.46645 | 0.46645 | 0.0 | 80.19 Neigh | 0.014883 | 0.014883 | 0.014883 | 0.0 | 2.56 Comm | 0.023265 | 0.023265 | 0.023265 | 0.0 | 4.00 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.03 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.18 Other | | 0.07588 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 661619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661619 -516.90403 -516.90403 407.2407 623.96453 -333.9343 931.69187 -516.90403 0 661700 -516.9073 -516.9073 -57.996941 -50.855426 -52.515217 -70.620182 -516.9073 0 661800 -516.90737 -516.90737 2.2120321 0.76786839 0.41374971 5.4544782 -516.90737 0 661900 -516.90737 -516.90737 0.26019941 0.80627262 0.44865916 -0.47433354 -516.90737 0 662000 -516.90737 -516.90737 -1.0353482 -0.52750384 -2.030992 -0.54754889 -516.90737 0 662100 -516.90737 -516.90737 -0.81659779 -1.2462183 -0.489944 -0.71363109 -516.90737 0 662200 -516.90737 -516.90737 -0.00012738734 -0.00038328846 0.00032344195 -0.00032231551 -516.90737 0 662235 -516.90737 -516.90737 -1.806408e-05 3.5426809e-06 -1.7338164e-05 -4.0396756e-05 -516.90737 0 Loop time of 0.323607 on 1 procs for 616 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.904027399 -516.907367433 -516.907367433 Force two-norm initial, final = 0.961735 5.14409e-08 Force max component initial, final = 0.738877 3.2036e-08 Final line search alpha, max atom move = 1 3.2036e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25263 | 0.25263 | 0.25263 | 0.0 | 78.07 Neigh | 0.016815 | 0.016815 | 0.016815 | 0.0 | 5.20 Comm | 0.013222 | 0.013222 | 0.013222 | 0.0 | 4.09 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.18 Other | | 0.04023 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 662235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662235 -516.78821 -516.78821 425.62275 381.92515 -257.43222 1152.3753 -516.78821 0 662300 -516.79348 -516.79348 -51.711743 -49.385514 11.762078 -117.51179 -516.79348 0 662400 -516.79362 -516.79362 -4.062729 -13.166326 -3.783687 4.7618262 -516.79362 0 662500 -516.79362 -516.79362 -0.17952289 -0.081476458 -0.31292743 -0.14416476 -516.79362 0 662600 -516.79362 -516.79362 0.91937622 1.1345451 0.54953998 1.0740436 -516.79362 0 662700 -516.79362 -516.79362 -0.0034968611 -0.02974854 -0.016367042 0.035624998 -516.79362 0 662800 -516.79362 -516.79362 -0.00047943278 -0.00013491155 -0.00037460019 -0.0009287866 -516.79362 0 662900 -516.79362 -516.79362 -2.2389718e-05 -2.8565641e-05 -2.6050928e-05 -1.2552584e-05 -516.79362 0 663000 -516.79362 -516.79362 -2.3459076e-08 -2.7018639e-07 2.5146786e-07 -5.16587e-08 -516.79362 0 663086 -516.79362 -516.79362 -9.7894034e-09 -2.6603539e-08 -3.6542255e-09 8.8955457e-10 -516.79362 0 Loop time of 0.477502 on 1 procs for 851 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 = -516.788207721 -516.793624919 -516.793624919 Force two-norm initial, final = 1.0337 2.20616e-11 Force max component initial, final = 0.914153 2.11086e-11 Final line search alpha, max atom move = 1 2.11086e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37233 | 0.37233 | 0.37233 | 0.0 | 77.97 Neigh | 0.028013 | 0.028013 | 0.028013 | 0.0 | 5.87 Comm | 0.019118 | 0.019118 | 0.019118 | 0.0 | 4.00 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.17 Other | | 0.0571 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663086 -516.67882 -516.67882 357.53465 -32.566991 -144.6118 1249.7827 -516.67882 0 663100 -516.68438 -516.68438 -57.111124 -67.119417 -86.356592 -17.857362 -516.68438 0 663200 -516.68569 -516.68569 14.10325 -4.2120694 9.594666 36.927155 -516.68569 0 663300 -516.6857 -516.6857 -4.8129284 -4.5076482 -3.5241217 -6.4070151 -516.6857 0 663400 -516.6857 -516.6857 0.32835141 -0.34136555 1.0775696 0.2488502 -516.6857 0 663500 -516.6857 -516.6857 0.017182814 0.022987353 -0.012795126 0.041356216 -516.6857 0 663536 -516.6857 -516.6857 0.0010365434 0.0010558303 0.0011577962 0.00089600376 -516.6857 0 Loop time of 0.325723 on 1 procs for 450 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.678821277 -516.685702897 -516.685702897 Force two-norm initial, final = 1.0572 2.42263e-06 Force max component initial, final = 0.991784 9.19201e-07 Final line search alpha, max atom move = 1 9.19201e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23839 | 0.23839 | 0.23839 | 0.0 | 73.19 Neigh | 0.029681 | 0.029681 | 0.029681 | 0.0 | 9.11 Comm | 0.010801 | 0.010801 | 0.010801 | 0.0 | 3.32 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.11 Other | | 0.04641 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 663536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663536 -516.58856 -516.58856 243.40537 -501.05091 -34.687665 1265.9547 -516.58856 0 663600 -516.59635 -516.59635 7.3603485 38.064 17.655872 -33.638827 -516.59635 0 663700 -516.59658 -516.59658 -3.9139261 -4.6317794 -2.9159053 -4.1940936 -516.59658 0 663800 -516.59659 -516.59659 -2.0508238 1.8085819 -3.888195 -4.0728582 -516.59659 0 663900 -516.59659 -516.59659 0.12107902 -0.2157061 0.26683421 0.31210895 -516.59659 0 664000 -516.59659 -516.59659 -0.0078491435 -0.0074399911 -0.073648913 0.057541474 -516.59659 0 664100 -516.59659 -516.59659 -0.00030854041 9.8687102e-05 -0.0021094109 0.0010851026 -516.59659 0 664200 -516.59659 -516.59659 -8.5149422e-06 1.8900315e-06 -2.4718273e-05 -2.7165849e-06 -516.59659 0 664300 -516.59659 -516.59659 -1.4972124e-07 -8.3506183e-08 -2.8523534e-07 -8.0422194e-08 -516.59659 0 664400 -516.59659 -516.59659 -1.6425684e-08 -1.7342592e-08 -6.6289453e-10 -3.1271565e-08 -516.59659 0 664417 -516.59659 -516.59659 -4.37718e-09 -1.3767291e-08 -3.3056819e-09 3.9414326e-09 -516.59659 0 Loop time of 0.534281 on 1 procs for 881 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 = -516.588559488 -516.596587187 -516.596587187 Force two-norm initial, final = 1.13948 1.72571e-11 Force max component initial, final = 1.00501 1.09354e-11 Final line search alpha, max atom move = 1 1.09354e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39554 | 0.39554 | 0.39554 | 0.0 | 74.03 Neigh | 0.052723 | 0.052723 | 0.052723 | 0.0 | 9.87 Comm | 0.020549 | 0.020549 | 0.020549 | 0.0 | 3.85 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.17 Other | | 0.06442 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 664417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664417 -516.52871 -516.52871 125.56216 -831.65813 -9.9918921 1218.3365 -516.52871 0 664500 -516.53637 -516.53637 -34.102888 -39.32397 -55.157049 -7.8276464 -516.53637 0 664600 -516.53649 -516.53649 -0.023781466 -3.5449337 0.29192036 3.181669 -516.53649 0 664700 -516.5365 -516.5365 0.042880324 0.17014011 -0.5069328 0.46543366 -516.5365 0 664800 -516.5365 -516.5365 0.055019959 0.20058692 -0.086275423 0.050748381 -516.5365 0 664900 -516.5365 -516.5365 -0.0083381992 0.0060035388 0.0069685535 -0.03798669 -516.5365 0 665000 -516.5365 -516.5365 -0.0038261494 -0.035470167 -0.01162084 0.035612559 -516.5365 0 665100 -516.5365 -516.5365 -0.0056100178 -0.011901615 -0.0036971301 -0.0012313084 -516.5365 0 665200 -516.5365 -516.5365 -3.1275905e-05 -0.00030679803 0.00018609097 2.687934e-05 -516.5365 0 665300 -516.5365 -516.5365 -1.7566658e-08 1.0092972e-08 1.2630618e-08 -7.5423563e-08 -516.5365 0 665324 -516.5365 -516.5365 -8.3462877e-08 -1.6545833e-08 -1.7827372e-07 -5.5569077e-08 -516.5365 0 Loop time of 0.5209 on 1 procs for 907 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 = -516.528712224 -516.536495583 -516.536495583 Force two-norm initial, final = 1.22016 1.69738e-10 Force max component initial, final = 0.967595 1.41625e-10 Final line search alpha, max atom move = 1 1.41625e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4138 | 0.4138 | 0.4138 | 0.0 | 79.44 Neigh | 0.020636 | 0.020636 | 0.020636 | 0.0 | 3.96 Comm | 0.020437 | 0.020437 | 0.020437 | 0.0 | 3.92 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.03 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.17 Other | | 0.06498 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665324 -516.49872 -516.49872 -1.9078514 -1069.5632 -48.455702 1112.2953 -516.49872 0 665400 -516.50509 -516.50509 -15.874779 -13.63229 -16.68014 -17.311906 -516.50509 0 665500 -516.50522 -516.50522 -3.0212999 -12.106323 -5.2034514 8.2458746 -516.50522 0 665600 -516.50522 -516.50522 0.14147269 2.1492873 -1.083429 -0.64144023 -516.50522 0 665700 -516.50522 -516.50522 0.06840969 0.068849032 0.086033143 0.050346895 -516.50522 0 665800 -516.50522 -516.50522 0.0039868091 0.0051760374 0.0085456532 -0.0017612632 -516.50522 0 665900 -516.50522 -516.50522 2.530253e-06 3.3949907e-05 -1.7483834e-05 -8.8753146e-06 -516.50522 0 665995 -516.50522 -516.50522 1.0138003e-08 1.0822318e-09 -3.3480765e-09 3.2679855e-08 -516.50522 0 Loop time of 0.412297 on 1 procs for 671 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 = -516.498715318 -516.50522104 -516.50522104 Force two-norm initial, final = 1.26105 4.60496e-11 Force max component initial, final = 0.883712 2.59573e-11 Final line search alpha, max atom move = 1 2.59573e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32029 | 0.32029 | 0.32029 | 0.0 | 77.68 Neigh | 0.027475 | 0.027475 | 0.027475 | 0.0 | 6.66 Comm | 0.016156 | 0.016156 | 0.016156 | 0.0 | 3.92 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.17 Other | | 0.04757 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665995 -516.49412 -516.49412 3.6839037 31.688118 -179.0764 158.44 -516.49412 0 666000 -516.4942 -516.4942 -28.124499 -24.687829 -19.607203 -40.078466 -516.4942 0 666100 -516.49426 -516.49426 -0.16842414 -0.73430197 -0.1568698 0.38589935 -516.49426 0 666159 -516.49426 -516.49426 0.28492587 0.42375302 0.16939025 0.26163435 -516.49426 0 Loop time of 0.105755 on 1 procs for 164 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.494118696 -516.494261309 -516.494261309 Force two-norm initial, final = 0.195912 0.000448546 Force max component initial, final = 0.142321 0.000336785 Final line search alpha, max atom move = 1 0.000336785 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077768 | 0.077768 | 0.077768 | 0.0 | 73.54 Neigh | 0.011111 | 0.011111 | 0.011111 | 0.0 | 10.51 Comm | 0.0044811 | 0.0044811 | 0.0044811 | 0.0 | 4.24 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.04 Modify | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.15 Other | | 0.0122 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 666159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666159 -516.49368 -516.49368 18.447206 -824.7576 -95.363385 975.46261 -516.49368 0 666200 -516.49756 -516.49756 -18.047843 -15.000159 -200.31392 161.17055 -516.49756 0 666300 -516.49794 -516.49794 -15.893195 -5.6804209 -39.639181 -2.3599844 -516.49794 0 666400 -516.49796 -516.49796 -2.4702611 -2.4250096 -2.7464747 -2.2392989 -516.49796 0 666500 -516.49796 -516.49796 0.53241477 0.40605477 0.92595817 0.26523138 -516.49796 0 666600 -516.49796 -516.49796 -0.12223204 -0.25847661 0.063067725 -0.17128723 -516.49796 0 666700 -516.49796 -516.49796 0.024213598 0.034877225 0.0079765389 0.02978703 -516.49796 0 666800 -516.49796 -516.49796 0.0032751846 -0.0035500329 0.026228821 -0.012853234 -516.49796 0 666900 -516.49796 -516.49796 -0.0018563693 -0.00069785768 -0.0028985345 -0.0019727156 -516.49796 0 667000 -516.49796 -516.49796 -8.8938282e-05 -2.8034172e-05 -9.1327863e-05 -0.00014745281 -516.49796 0 667100 -516.49796 -516.49796 -1.1366674e-07 -8.4197827e-07 2.4094605e-07 2.60032e-07 -516.49796 0 667200 -516.49796 -516.49796 -1.2637418e-08 7.6767486e-08 -3.6432705e-08 -7.8247037e-08 -516.49796 0 667229 -516.49796 -516.49796 1.7970567e-08 1.1370003e-08 2.0563742e-08 2.1977955e-08 -516.49796 0 Loop time of 0.602254 on 1 procs for 1070 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.493682596 -516.497964532 -516.497964532 Force two-norm initial, final = 1.04851 2.77734e-11 Force max component initial, final = 0.775295 1.74643e-11 Final line search alpha, max atom move = 1 1.74643e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48319 | 0.48319 | 0.48319 | 0.0 | 80.23 Neigh | 0.024891 | 0.024891 | 0.024891 | 0.0 | 4.13 Comm | 0.022406 | 0.022406 | 0.022406 | 0.0 | 3.72 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.17 Other | | 0.07055 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 667229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667229 -516.52278 -516.52278 -102.37285 -683.19504 -189.10095 565.17743 -516.52278 0 667300 -516.52401 -516.52401 -2.8721695 -11.697616 3.2958986 -0.21479153 -516.52401 0 667400 -516.52403 -516.52403 3.8503654 10.799695 -3.971307 4.7227084 -516.52403 0 667500 -516.52403 -516.52403 0.63295217 1.0883571 1.2580842 -0.44758483 -516.52403 0 667600 -516.52403 -516.52403 -0.0033917451 0.015690215 -0.010481391 -0.015384059 -516.52403 0 667700 -516.52403 -516.52403 -0.00027208264 -0.00095180469 -0.00096995214 0.0011055089 -516.52403 0 667745 -516.52403 -516.52403 8.430324e-05 8.8875649e-05 6.1267692e-05 0.00010276638 -516.52403 0 Loop time of 0.329108 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.522776936 -516.524031122 -516.524031122 Force two-norm initial, final = 0.73559 1.19105e-07 Force max component initial, final = 0.543127 8.16792e-08 Final line search alpha, max atom move = 1 8.16792e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25693 | 0.25693 | 0.25693 | 0.0 | 78.07 Neigh | 0.01909 | 0.01909 | 0.01909 | 0.0 | 5.80 Comm | 0.012987 | 0.012987 | 0.012987 | 0.0 | 3.95 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.16 Other | | 0.03947 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 667745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667745 -516.55986 -516.55986 -247.83836 -673.20712 -260.09105 189.78309 -516.55986 0 667800 -516.56005 -516.56005 1.192195 2.7775129 1.6009729 -0.80190101 -516.56005 0 667900 -516.56006 -516.56006 0.14118568 0.082173795 -0.84694689 1.1883301 -516.56006 0 668000 -516.56006 -516.56006 0.025978468 0.024200432 0.024947899 0.028787074 -516.56006 0 668100 -516.56006 -516.56006 0.12133532 0.1154462 0.080534213 0.16802555 -516.56006 0 668200 -516.56006 -516.56006 0.001611364 0.0034408392 0.0010690685 0.00032418418 -516.56006 0 668300 -516.56006 -516.56006 0.00061385258 0.00071695022 0.00035031933 0.0007742882 -516.56006 0 668400 -516.56006 -516.56006 9.8706457e-06 1.3580313e-05 6.9228325e-06 9.1087916e-06 -516.56006 0 668417 -516.56006 -516.56006 -3.619562e-06 3.7504582e-06 -1.5431101e-05 8.2195723e-07 -516.56006 0 Loop time of 0.37991 on 1 procs for 672 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 = -516.559864783 -516.560055017 -516.560055017 Force two-norm initial, final = 0.595708 1.30771e-08 Force max component initial, final = 0.5352 1.22666e-08 Final line search alpha, max atom move = 1 1.22666e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30927 | 0.30927 | 0.30927 | 0.0 | 81.41 Neigh | 0.0060422 | 0.0060422 | 0.0060422 | 0.0 | 1.59 Comm | 0.014565 | 0.014565 | 0.014565 | 0.0 | 3.83 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.04 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.19 Other | | 0.04916 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 668417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668417 -516.59635 -516.59635 -306.43288 -632.61725 -269.61206 -17.069321 -516.59635 0 668500 -516.5964 -516.5964 -0.040055483 -0.041401047 -0.047303943 -0.031461459 -516.5964 0 668600 -516.5964 -516.5964 0.0027765176 0.0091632689 0.0049681468 -0.0058018628 -516.5964 0 668652 -516.5964 -516.5964 0.00069661725 0.0010353624 -0.00070127022 0.0017557596 -516.5964 0 Loop time of 0.13438 on 1 procs for 235 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 = -516.596352084 -516.596402854 -516.596402854 Force two-norm initial, final = 0.546817 1.72279e-06 Force max component initial, final = 0.502873 1.39537e-06 Final line search alpha, max atom move = 1 1.39537e-06 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11054 | 0.11054 | 0.11054 | 0.0 | 82.26 Neigh | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.56 Comm | 0.0051463 | 0.0051463 | 0.0051463 | 0.0 | 3.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.19 Other | | 0.01766 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 668652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668652 -516.62732 -516.62732 -315.57045 -572.03256 -241.36612 -133.31267 -516.62732 0 668700 -516.62739 -516.62739 -0.5726115 -1.982545 -0.55944857 0.82415902 -516.62739 0 668800 -516.6274 -516.6274 -0.087232407 -0.098461341 0.0018777811 -0.16511366 -516.6274 0 668900 -516.6274 -516.6274 -0.013348755 -0.023676787 0.014640341 -0.03100982 -516.6274 0 668928 -516.6274 -516.6274 -0.010297861 -0.024907279 -0.016497412 0.010511107 -516.6274 0 Loop time of 0.147079 on 1 procs for 276 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 = -516.627320365 -516.627395833 -516.627395833 Force two-norm initial, final = 0.505428 3.7574e-05 Force max component initial, final = 0.45464 1.97958e-05 Final line search alpha, max atom move = 1 1.97958e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11951 | 0.11951 | 0.11951 | 0.0 | 81.25 Neigh | 0.003597 | 0.003597 | 0.003597 | 0.0 | 2.45 Comm | 0.0055466 | 0.0055466 | 0.0055466 | 0.0 | 3.77 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.03 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.17 Other | | 0.01813 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668928 -516.64912 -516.64912 -249.56153 -441.63259 -181.31224 -125.73975 -516.64912 0 669000 -516.64917 -516.64917 -1.8651606 -4.8526421 -2.4534494 1.7106097 -516.64917 0 669100 -516.64917 -516.64917 -0.091453931 -0.5373048 0.25958718 0.0033558238 -516.64917 0 669200 -516.64917 -516.64917 -0.043805958 -0.19288608 0.25957838 -0.19811017 -516.64917 0 669300 -516.64917 -516.64917 -0.24572582 -0.24191579 -0.32379863 -0.17146305 -516.64917 0 669400 -516.64917 -516.64917 -0.0007643803 -0.001066437 -0.00097388228 -0.00025282159 -516.64917 0 669500 -516.64917 -516.64917 -4.0650455e-06 -3.1026726e-06 -2.8754393e-06 -6.2170246e-06 -516.64917 0 669600 -516.64917 -516.64917 2.496764e-09 -5.5018922e-10 1.9386759e-08 -1.1346278e-08 -516.64917 0 669700 -516.64917 -516.64917 -1.5576194e-08 -3.6967481e-09 -2.6657305e-08 -1.6374528e-08 -516.64917 0 669704 -516.64917 -516.64917 -3.0546471e-08 -5.0582236e-08 -2.262969e-08 -1.8427487e-08 -516.64917 0 Loop time of 0.400111 on 1 procs for 776 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 = -516.6491155 -516.649171919 -516.649171919 Force two-norm initial, final = 0.393202 4.91984e-11 Force max component initial, final = 0.350942 4.01949e-11 Final line search alpha, max atom move = 1 4.01949e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3276 | 0.3276 | 0.3276 | 0.0 | 81.88 Neigh | 0.003617 | 0.003617 | 0.003617 | 0.0 | 0.90 Comm | 0.015085 | 0.015085 | 0.015085 | 0.0 | 3.77 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.04 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.18 Other | | 0.05292 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 669704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669704 -516.66162 -516.66162 -132.98896 -249.28841 -102.80903 -46.869428 -516.66162 0 669800 -516.66164 -516.66164 -0.022982161 -0.047428507 0.073118887 -0.094636863 -516.66164 0 669900 -516.66164 -516.66164 -0.00013157356 0.00013054085 -0.0031958927 0.0026706312 -516.66164 0 670000 -516.66164 -516.66164 0.00017855846 0.00034499771 3.8368561e-05 0.00015230909 -516.66164 0 670032 -516.66164 -516.66164 -2.4361843e-07 -2.8109671e-06 4.2644175e-06 -2.1843057e-06 -516.66164 0 Loop time of 0.173309 on 1 procs for 328 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 = -516.661624666 -516.661636161 -516.661636161 Force two-norm initial, final = 0.217645 1.04003e-08 Force max component initial, final = 0.19807 3.38804e-09 Final line search alpha, max atom move = 1 3.38804e-09 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14318 | 0.14318 | 0.14318 | 0.0 | 82.61 Neigh | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.57 Comm | 0.0066476 | 0.0066476 | 0.0066476 | 0.0 | 3.84 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.16 Other | | 0.02216 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670032 -516.66551 -516.66551 -36.850431 -72.974868 -30.626631 -6.9497945 -516.66551 0 670100 -516.66551 -516.66551 -0.33741663 0.1626425 -0.64904632 -0.52584607 -516.66551 0 670200 -516.66551 -516.66551 -0.058827138 -0.14053989 0.07643412 -0.11237564 -516.66551 0 670235 -516.66551 -516.66551 0.053699468 0.0041593774 0.098812477 0.05812655 -516.66551 0 Loop time of 0.107937 on 1 procs for 203 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.665512232 -516.665512941 -516.665512941 Force two-norm initial, final = 0.0631248 0.000104362 Force max component initial, final = 0.0579775 7.85037e-05 Final line search alpha, max atom move = 1 7.85037e-05 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08938 | 0.08938 | 0.08938 | 0.0 | 82.81 Neigh | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.45 Comm | 0.0040193 | 0.0040193 | 0.0040193 | 0.0 | 3.72 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.17 Other | | 0.01383 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 670235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670235 -516.66089 -516.66089 43.979144 86.968446 36.602353 8.3666334 -516.66089 0 670300 -516.66089 -516.66089 -0.17582017 -0.12428133 -0.22884529 -0.17433388 -516.66089 0 670400 -516.66089 -516.66089 0.016222501 0.02486165 0.011579185 0.012226666 -516.66089 0 670500 -516.66089 -516.66089 1.6091407e-06 -1.0717447e-05 5.6183221e-06 9.9265466e-06 -516.66089 0 670600 -516.66089 -516.66089 1.6890259e-07 6.9961062e-06 1.9788805e-06 -8.468279e-06 -516.66089 0 670700 -516.66089 -516.66089 -5.7953587e-09 1.5988963e-08 -1.863419e-08 -1.4740849e-08 -516.66089 0 670768 -516.66089 -516.66089 3.2729312e-09 5.4732629e-09 5.5601415e-09 -1.2146108e-09 -516.66089 0 Loop time of 0.285166 on 1 procs for 533 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 = -516.660892302 -516.660893313 -516.660893313 Force two-norm initial, final = 0.0752656 6.60061e-12 Force max component initial, final = 0.0690938 4.41745e-12 Final line search alpha, max atom move = 1 4.41745e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23688 | 0.23688 | 0.23688 | 0.0 | 83.07 Neigh | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.26 Comm | 0.010533 | 0.010533 | 0.010533 | 0.0 | 3.69 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.19 Other | | 0.03638 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 670768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670768 -516.64763 -516.64763 143.17602 266.59857 109.79714 53.132362 -516.64763 0 670800 -516.64765 -516.64765 -2.6938684 -8.4047195 0.76242069 -0.43930651 -516.64765 0 670900 -516.64765 -516.64765 0.010894836 0.016942074 0.032057351 -0.016314917 -516.64765 0 671000 -516.64765 -516.64765 -0.0067537338 -0.010606682 -0.0053323568 -0.004322163 -516.64765 0 671100 -516.64765 -516.64765 0.00025463895 0.0010453817 -0.0011210776 0.00083961273 -516.64765 0 671161 -516.64765 -516.64765 -3.4160843e-08 -2.1716072e-07 3.5467586e-06 -3.4320804e-06 -516.64765 0 Loop time of 0.222815 on 1 procs for 393 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 = -516.647632678 -516.647646493 -516.647646493 Force two-norm initial, final = 0.233151 9.8184e-09 Force max component initial, final = 0.211809 2.81805e-09 Final line search alpha, max atom move = 1 2.81805e-09 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18474 | 0.18474 | 0.18474 | 0.0 | 82.91 Neigh | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.31 Comm | 0.0083075 | 0.0083075 | 0.0083075 | 0.0 | 3.73 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.19 Other | | 0.02858 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 671161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671161 -516.62496 -516.62496 259.86714 458.42785 188.56201 132.61157 -516.62496 0 671200 -516.62502 -516.62502 2.2618994 -3.8293269 4.6059778 6.0090472 -516.62502 0 671300 -516.62502 -516.62502 -0.097966695 0.02800332 -0.085731694 -0.23617171 -516.62502 0 671400 -516.62502 -516.62502 -0.057249527 -0.04666343 -0.075885072 -0.049200079 -516.62502 0 671500 -516.62502 -516.62502 -0.0015252168 0.00089730905 -0.0030616084 -0.0024113511 -516.62502 0 671600 -516.62502 -516.62502 -5.3291173e-08 1.3382296e-07 -6.5280895e-07 3.5911247e-07 -516.62502 0 671686 -516.62502 -516.62502 1.769494e-09 -4.8679891e-08 -3.217204e-09 5.7205577e-08 -516.62502 0 Loop time of 0.297693 on 1 procs for 525 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 = -516.624955796 -516.625018162 -516.625018162 Force two-norm initial, final = 0.408671 6.38137e-11 Force max component initial, final = 0.364243 4.54592e-11 Final line search alpha, max atom move = 1 4.54592e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24384 | 0.24384 | 0.24384 | 0.0 | 81.91 Neigh | 0.0041182 | 0.0041182 | 0.0041182 | 0.0 | 1.38 Comm | 0.011297 | 0.011297 | 0.011297 | 0.0 | 3.79 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.20 Other | | 0.03776 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671686 -516.59328 -516.59328 310.73456 572.74694 243.16034 116.29641 -516.59328 0 671700 -516.59334 -516.59334 -0.77202911 2.0879806 1.9621688 -6.3662367 -516.59334 0 671800 -516.59335 -516.59335 -0.046310471 0.036958142 0.18421883 -0.36010839 -516.59335 0 671900 -516.59335 -516.59335 0.089498304 -0.058769269 0.15032223 0.17694195 -516.59335 0 672000 -516.59335 -516.59335 0.042470249 0.055642433 0.0087784997 0.062989815 -516.59335 0 672100 -516.59335 -516.59335 -0.0030012179 -0.0033006851 -0.0029225564 -0.0027804121 -516.59335 0 672200 -516.59335 -516.59335 -1.322237e-07 -4.3314438e-07 -3.4929669e-06 3.5294402e-06 -516.59335 0 672300 -516.59335 -516.59335 1.8810735e-07 1.8797705e-07 1.1882245e-07 2.5752254e-07 -516.59335 0 672309 -516.59335 -516.59335 -2.2076292e-08 -1.264229e-08 -2.9399371e-08 -2.4187215e-08 -516.59335 0 Loop time of 0.351327 on 1 procs for 623 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 = -516.593278292 -516.593346516 -516.593346516 Force two-norm initial, final = 0.503538 3.91825e-11 Force max component initial, final = 0.455138 2.3366e-11 Final line search alpha, max atom move = 1 2.3366e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28788 | 0.28788 | 0.28788 | 0.0 | 81.94 Neigh | 0.0043855 | 0.0043855 | 0.0043855 | 0.0 | 1.25 Comm | 0.013256 | 0.013256 | 0.013256 | 0.0 | 3.77 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.18 Other | | 0.04507 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672309 -516.55671 -516.55671 305.98588 638.38748 271.88659 7.6835606 -516.55671 0 672400 -516.55676 -516.55676 0.098850001 0.078903865 0.14647898 0.071167161 -516.55676 0 672472 -516.55676 -516.55676 -0.0044040816 -0.0017116463 -0.0048164761 -0.0066841226 -516.55676 0 Loop time of 0.0782568 on 1 procs for 163 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 = -516.556709588 -516.556761752 -516.556761752 Force two-norm initial, final = 0.551546 9.83157e-06 Force max component initial, final = 0.507385 5.31364e-06 Final line search alpha, max atom move = 1 5.31364e-06 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065072 | 0.065072 | 0.065072 | 0.0 | 83.15 Neigh | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.64 Comm | 0.0028703 | 0.0028703 | 0.0028703 | 0.0 | 3.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.18 Other | | 0.009659 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 672472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672472 -516.52095 -516.52095 253.61376 685.09528 261.99958 -186.25358 -516.52095 0 672500 -516.52114 -516.52114 7.5580588 13.243529 2.3809556 7.0496922 -516.52114 0 672600 -516.52116 -516.52116 -0.7028781 -0.37301886 -0.84153163 -0.8940838 -516.52116 0 672700 -516.52116 -516.52116 0.21434178 -0.41838313 0.12614974 0.93525872 -516.52116 0 672800 -516.52116 -516.52116 0.19104613 -0.042815549 0.17295123 0.44300271 -516.52116 0 672900 -516.52116 -516.52116 -0.018553414 -0.010095433 -0.020212651 -0.025352157 -516.52116 0 673000 -516.52116 -516.52116 -0.00059658299 -0.00075547348 -0.00051221332 -0.00052206217 -516.52116 0 673100 -516.52116 -516.52116 -4.9249128e-06 -1.5688989e-06 -3.5220487e-05 2.2014648e-05 -516.52116 0 673185 -516.52116 -516.52116 9.7041796e-09 3.31735e-07 3.0010764e-07 -6.0273011e-07 -516.52116 0 Loop time of 0.418784 on 1 procs for 713 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 = -516.520949371 -516.521158882 -516.521158882 Force two-norm initial, final = 0.603898 1.14587e-09 Force max component initial, final = 0.544596 4.79232e-10 Final line search alpha, max atom move = 1 4.79232e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3401 | 0.3401 | 0.3401 | 0.0 | 81.21 Neigh | 0.0083816 | 0.0083816 | 0.0083816 | 0.0 | 2.00 Comm | 0.015552 | 0.015552 | 0.015552 | 0.0 | 3.71 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.19 Other | | 0.0538 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 673185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673185 -516.49536 -516.49536 148.2437 725.79609 207.31339 -488.37839 -516.49536 0 673200 -516.49633 -516.49633 -49.019839 -185.46452 135.30509 -96.900091 -516.49633 0 673300 -516.49653 -516.49653 -0.34183096 -1.229123 0.55088241 -0.34725234 -516.49653 0 673400 -516.49654 -516.49654 -0.91369556 0.45766744 -2.0512135 -1.1475406 -516.49654 0 673500 -516.49654 -516.49654 -0.10932449 -0.53625928 0.20731715 0.0009686502 -516.49654 0 673600 -516.49654 -516.49654 -0.15149256 0.017954829 -0.19510937 -0.27732314 -516.49654 0 673700 -516.49654 -516.49654 -0.016646807 0.067596388 -0.049828688 -0.067708122 -516.49654 0 673800 -516.49654 -516.49654 -0.0042031147 0.003461071 -0.014603707 -0.0014667086 -516.49654 0 673900 -516.49654 -516.49654 0.00052335198 -0.0046653532 -0.0068568233 0.013092232 -516.49654 0 674000 -516.49654 -516.49654 -0.00031403655 -0.0003064502 -0.00024303012 -0.00039262932 -516.49654 0 674100 -516.49654 -516.49654 -5.2210288e-07 7.8218494e-07 -2.0701463e-06 -2.7834731e-07 -516.49654 0 674200 -516.49654 -516.49654 -4.2145855e-07 4.7032282e-07 -1.2768424e-06 -4.5785608e-07 -516.49654 0 674300 -516.49654 -516.49654 5.2227608e-08 9.8175662e-09 7.7405524e-08 6.9459733e-08 -516.49654 0 674335 -516.49654 -516.49654 -9.0261238e-09 -3.2628074e-09 -1.0119357e-08 -1.3696207e-08 -516.49654 0 Loop time of 0.642892 on 1 procs for 1150 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.495356571 -516.496538974 -516.496538974 Force two-norm initial, final = 0.726026 1.83655e-11 Force max component initial, final = 0.57701 1.08909e-11 Final line search alpha, max atom move = 1 1.08909e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52392 | 0.52392 | 0.52392 | 0.0 | 81.49 Neigh | 0.017763 | 0.017763 | 0.017763 | 0.0 | 2.76 Comm | 0.023857 | 0.023857 | 0.023857 | 0.0 | 3.71 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.03 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.17 Other | | 0.07607 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 674335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674335 -516.49163 -516.49163 65.290574 865.90248 135.23973 -805.27049 -516.49163 0 674400 -516.4952 -516.4952 -39.050123 -16.549645 -86.529412 -14.071313 -516.4952 0 674500 -516.49539 -516.49539 4.5234128 4.2611123 6.7720632 2.5370631 -516.49539 0 674600 -516.4954 -516.4954 -0.97284847 -1.881617 0.3703508 -1.4072792 -516.4954 0 674700 -516.4954 -516.4954 -0.098944746 -0.43662108 -0.18703762 0.32682446 -516.4954 0 674800 -516.4954 -516.4954 0.0087456958 0.010620029 0.010482663 0.0051343961 -516.4954 0 674900 -516.4954 -516.4954 0.00013739627 0.00035543976 0.00022241048 -0.00016566143 -516.4954 0 674976 -516.4954 -516.4954 -0.00032994624 -0.00041997205 -0.00031959572 -0.00025027094 -516.4954 0 Loop time of 0.386938 on 1 procs for 641 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.491632778 -516.495398188 -516.495398188 Force two-norm initial, final = 0.968395 4.64694e-07 Force max component initial, final = 0.688368 3.33695e-07 Final line search alpha, max atom move = 1 3.33695e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30014 | 0.30014 | 0.30014 | 0.0 | 77.57 Neigh | 0.025622 | 0.025622 | 0.025622 | 0.0 | 6.62 Comm | 0.015265 | 0.015265 | 0.015265 | 0.0 | 3.95 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.16 Other | | 0.04517 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 674976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674976 -516.51913 -516.51913 -16.533781 1048.4065 34.342231 -1132.35 -516.51913 0 675000 -516.52557 -516.52557 -20.717747 -184.73874 -135.64545 258.23095 -516.52557 0 675100 -516.52721 -516.52721 -33.987368 -41.803135 -28.920779 -31.238188 -516.52721 0 675200 -516.52723 -516.52723 -0.66239761 -0.41708546 -1.2493879 -0.32071951 -516.52723 0 675300 -516.52723 -516.52723 -0.63470373 -0.35321957 -0.74693345 -0.80395818 -516.52723 0 675400 -516.52723 -516.52723 -0.21070441 -0.19365409 -0.19474758 -0.24371157 -516.52723 0 675500 -516.52723 -516.52723 -0.00099870749 -0.0023477923 -0.0020771049 0.0014287747 -516.52723 0 675545 -516.52723 -516.52723 1.7453618e-05 0.00086739005 -0.00031717652 -0.00049785268 -516.52723 0 Loop time of 0.31652 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.519127862 -516.527231494 -516.527231494 Force two-norm initial, final = 1.26054 8.53356e-07 Force max component initial, final = 0.899961 6.88838e-07 Final line search alpha, max atom move = 1 6.88838e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24359 | 0.24359 | 0.24359 | 0.0 | 76.96 Neigh | 0.022205 | 0.022205 | 0.022205 | 0.0 | 7.02 Comm | 0.012971 | 0.012971 | 0.012971 | 0.0 | 4.10 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.18 Other | | 0.03708 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675545 -516.58661 -516.58661 -208.68388 766.46187 -5.1856393 -1387.3279 -516.58661 0 675600 -516.59746 -516.59746 -6.6901427 25.809003 -63.851577 17.972145 -516.59746 0 675700 -516.59823 -516.59823 0.84397695 5.3814197 -0.21918332 -2.6303055 -516.59823 0 675800 -516.59824 -516.59824 -0.014257856 -0.31077788 -0.65015178 0.91815609 -516.59824 0 675900 -516.59824 -516.59824 -0.20083877 -0.24961002 -0.16850467 -0.18440162 -516.59824 0 676000 -516.59824 -516.59824 -0.023765708 -0.023513148 -0.024646883 -0.023137091 -516.59824 0 676100 -516.59824 -516.59824 0.00015763952 -0.00042873237 9.9350998e-05 0.00080229994 -516.59824 0 676200 -516.59824 -516.59824 6.8940844e-05 -0.00014245684 0.00022648694 0.00012279243 -516.59824 0 676300 -516.59824 -516.59824 -2.8806608e-07 -3.463653e-05 1.2118009e-05 2.1654322e-05 -516.59824 0 676400 -516.59824 -516.59824 -5.7902435e-08 -8.8843691e-08 -2.9932288e-08 -5.4931326e-08 -516.59824 0 676487 -516.59824 -516.59824 -1.1603387e-08 -2.8073625e-09 -1.6949495e-08 -1.5053303e-08 -516.59824 0 Loop time of 0.540042 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.586609074 -516.598242715 -516.598242715 Force two-norm initial, final = 1.30922 2.25789e-11 Force max component initial, final = 1.10211 1.34579e-11 Final line search alpha, max atom move = 1 1.34579e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41992 | 0.41992 | 0.41992 | 0.0 | 77.76 Neigh | 0.03022 | 0.03022 | 0.03022 | 0.0 | 5.60 Comm | 0.022196 | 0.022196 | 0.022196 | 0.0 | 4.11 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.18 Other | | 0.06655 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676487 -516.69452 -516.69452 -325.38599 411.47248 44.463261 -1432.0937 -516.69452 0 676500 -516.70204 -516.70204 105.33354 244.94688 145.90216 -74.848402 -516.70204 0 676600 -516.70438 -516.70438 -41.215853 -75.1669 -71.563509 23.082851 -516.70438 0 676700 -516.7045 -516.7045 7.4956255 7.4418149 6.146805 8.8982566 -516.7045 0 676800 -516.7045 -516.7045 -1.9326532 -3.8141424 -1.8512505 -0.13256678 -516.7045 0 676900 -516.7045 -516.7045 -1.2074425 -0.74549403 -1.4364817 -1.4403517 -516.7045 0 677000 -516.7045 -516.7045 -0.25415317 -0.56275675 -0.28856229 0.088859536 -516.7045 0 677100 -516.7045 -516.7045 0.051962296 0.23777297 0.0050383057 -0.086924385 -516.7045 0 677200 -516.7045 -516.7045 -0.00010776722 -0.0004782461 -0.00020619097 0.0003611354 -516.7045 0 677300 -516.7045 -516.7045 -5.5043805e-08 3.3147208e-06 3.2692339e-06 -6.7490862e-06 -516.7045 0 677400 -516.7045 -516.7045 1.1399528e-07 9.878312e-08 3.055268e-08 2.1265003e-07 -516.7045 0 677436 -516.7045 -516.7045 -9.2363415e-09 -3.0281337e-08 6.2902075e-09 -3.7178955e-09 -516.7045 0 Loop time of 0.51944 on 1 procs for 949 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.694520128 -516.704500385 -516.704500385 Force two-norm initial, final = 1.24194 2.66189e-11 Force max component initial, final = 1.13699 2.40261e-11 Final line search alpha, max atom move = 1 2.40261e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40471 | 0.40471 | 0.40471 | 0.0 | 77.91 Neigh | 0.029052 | 0.029052 | 0.029052 | 0.0 | 5.59 Comm | 0.021362 | 0.021362 | 0.021362 | 0.0 | 4.11 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.17 Other | | 0.06326 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 677436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677436 -516.8222 -516.8222 -415.7245 -36.790346 138.2945 -1348.6777 -516.8222 0 677500 -516.82966 -516.82966 30.711167 23.604695 9.3233995 59.205406 -516.82966 0 677600 -516.82991 -516.82991 -3.519776 -7.4312675 -0.70111741 -2.426943 -516.82991 0 677700 -516.82991 -516.82991 0.22210813 -0.87579695 0.54011623 1.0020051 -516.82991 0 677800 -516.82991 -516.82991 -0.38579847 -2.151971 0.6672586 0.32731698 -516.82991 0 677900 -516.82991 -516.82991 -0.26051816 -0.099242807 -0.21870245 -0.46360923 -516.82991 0 678000 -516.82991 -516.82991 -0.15424916 -0.11077551 -0.04050969 -0.31146228 -516.82991 0 678100 -516.82991 -516.82991 -0.18474642 -0.17331219 -0.34811159 -0.032815489 -516.82991 0 678200 -516.82991 -516.82991 -0.035356811 -0.022998467 0.00094097577 -0.084012943 -516.82991 0 678290 -516.82991 -516.82991 -0.00020191002 -0.00035950595 -0.00012143288 -0.00012479123 -516.82991 0 Loop time of 0.473084 on 1 procs for 854 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.822202901 -516.829914622 -516.829914622 Force two-norm initial, final = 1.13478 3.58584e-07 Force max component initial, final = 1.07025 2.85171e-07 Final line search alpha, max atom move = 1 2.85171e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36884 | 0.36884 | 0.36884 | 0.0 | 77.97 Neigh | 0.023329 | 0.023329 | 0.023329 | 0.0 | 4.93 Comm | 0.019066 | 0.019066 | 0.019066 | 0.0 | 4.03 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.16 Other | | 0.06093 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 678290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678290 -516.95373 -516.95373 -470.6981 -419.12443 228.43638 -1221.4062 -516.95373 0 678300 -516.95769 -516.95769 -190.31732 493.34974 -285.95534 -778.34635 -516.95769 0 678400 -516.95916 -516.95916 39.12199 53.810145 32.252617 31.303209 -516.95916 0 678500 -516.9592 -516.9592 -1.4440521 0.18663893 -5.7571457 1.2383504 -516.9592 0 678600 -516.9592 -516.9592 3.3278363 4.1140469 1.4601839 4.4092782 -516.9592 0 678700 -516.9592 -516.9592 -0.00082039147 0.0032015195 0.005327918 -0.010990612 -516.9592 0 678800 -516.9592 -516.9592 -0.000231889 -3.0834859e-05 -0.00050801089 -0.00015682126 -516.9592 0 678900 -516.9592 -516.9592 -3.442095e-06 -1.3887425e-06 -5.6767315e-06 -3.2608111e-06 -516.9592 0 679000 -516.9592 -516.9592 2.7934467e-07 5.4350961e-07 3.7453172e-07 -8.0007329e-08 -516.9592 0 679100 -516.9592 -516.9592 2.9800449e-08 1.2846007e-07 -8.3303574e-08 4.4244851e-08 -516.9592 0 679125 -516.9592 -516.9592 -1.2294791e-08 -1.0109516e-09 -1.5760817e-08 -2.0112605e-08 -516.9592 0 Loop time of 0.450208 on 1 procs for 835 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 = -516.953733322 -516.959202218 -516.959202218 Force two-norm initial, final = 1.08999 2.12497e-11 Force max component initial, final = 0.968858 1.5955e-11 Final line search alpha, max atom move = 1 1.5955e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35161 | 0.35161 | 0.35161 | 0.0 | 78.10 Neigh | 0.025135 | 0.025135 | 0.025135 | 0.0 | 5.58 Comm | 0.018209 | 0.018209 | 0.018209 | 0.0 | 4.04 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.04 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.17 Other | | 0.05432 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679125 -517.06832 -517.06832 -437.05023 -646.43931 322.66535 -987.37672 -517.06832 0 679200 -517.0715 -517.0715 -8.351902 1.9769795 -7.3636274 -19.669058 -517.0715 0 679300 -517.07155 -517.07155 -3.1533163 -11.749498 6.0864388 -3.79689 -517.07155 0 679400 -517.07155 -517.07155 -0.11476493 -0.048743947 -0.10505157 -0.19049927 -517.07155 0 679500 -517.07155 -517.07155 -0.0042749614 0.010438238 -0.00040499912 -0.022858123 -517.07155 0 679600 -517.07155 -517.07155 -0.0094293932 -0.013634763 -0.005735198 -0.0089182188 -517.07155 0 679700 -517.07155 -517.07155 -0.00011132899 0.0003853535 -0.00021205049 -0.00050728997 -517.07155 0 679800 -517.07155 -517.07155 -9.5010335e-05 -7.6483716e-05 -0.0001280483 -8.0498987e-05 -517.07155 0 679887 -517.07155 -517.07155 1.3774341e-08 -2.6938675e-08 7.0396182e-08 -2.1344834e-09 -517.07155 0 Loop time of 0.389409 on 1 procs for 762 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 = -517.068319973 -517.071551778 -517.071551778 Force two-norm initial, final = 1.00445 4.1874e-10 Force max component initial, final = 0.782964 8.25787e-11 Final line search alpha, max atom move = 1 8.25787e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30322 | 0.30322 | 0.30322 | 0.0 | 77.87 Neigh | 0.023933 | 0.023933 | 0.023933 | 0.0 | 6.15 Comm | 0.015851 | 0.015851 | 0.015851 | 0.0 | 4.07 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.17 Other | | 0.04563 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 679887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679887 -517.14682 -517.14682 -423.97797 -925.51081 399.5528 -745.9759 -517.14682 0 679900 -517.14836 -517.14836 38.973775 -154.21963 227.90471 43.236239 -517.14836 0 680000 -517.14863 -517.14863 -1.2931031 -1.1941135 -2.8321386 0.14694281 -517.14863 0 680100 -517.14863 -517.14863 -0.31945236 -0.026416621 -1.1833975 0.25145706 -517.14863 0 680200 -517.14863 -517.14863 0.095820833 -0.050779928 0.21266153 0.1255809 -517.14863 0 680300 -517.14863 -517.14863 0.0010476773 0.0006964497 -0.00072530133 0.0031718836 -517.14863 0 680400 -517.14863 -517.14863 9.5962084e-05 0.00014480682 2.6608013e-05 0.00011647142 -517.14863 0 680492 -517.14863 -517.14863 6.5839596e-07 2.3696639e-07 1.1905959e-06 5.4762564e-07 -517.14863 0 Loop time of 0.31769 on 1 procs for 605 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 = -517.146823355 -517.148631735 -517.148631735 Force two-norm initial, final = 1.01258 1.21823e-09 Force max component initial, final = 0.733725 9.43401e-10 Final line search alpha, max atom move = 1 9.43401e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25682 | 0.25682 | 0.25682 | 0.0 | 80.84 Neigh | 0.01104 | 0.01104 | 0.01104 | 0.0 | 3.48 Comm | 0.012031 | 0.012031 | 0.012031 | 0.0 | 3.79 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.17 Other | | 0.03715 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 680492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680492 -517.1797 -517.1797 -236.29921 -850.4435 516.10247 -374.5566 -517.1797 0 680500 -517.18013 -517.18013 -41.463553 -49.498616 -30.244841 -44.647201 -517.18013 0 680600 -517.18024 -517.18024 -4.2541964 0.016078548 -9.233703 -3.5449646 -517.18024 0 680700 -517.18024 -517.18024 -0.3491998 -0.28509029 -0.28385611 -0.478653 -517.18024 0 680800 -517.18024 -517.18024 -0.02764881 0.023334727 -0.0013709059 -0.10491025 -517.18024 0 680900 -517.18024 -517.18024 0.010368937 0.014209829 0.008191607 0.0087053748 -517.18024 0 681000 -517.18024 -517.18024 3.4803559e-06 2.3376412e-05 -1.7654673e-05 4.7193283e-06 -517.18024 0 681100 -517.18024 -517.18024 2.9238085e-07 7.5999251e-08 3.7768055e-07 4.2346273e-07 -517.18024 0 681200 -517.18024 -517.18024 6.56867e-09 9.5215327e-09 6.1019193e-09 4.0825581e-09 -517.18024 0 681223 -517.18024 -517.18024 -2.0442426e-10 -9.528187e-09 5.577282e-09 3.3376322e-09 -517.18024 0 Loop time of 0.397863 on 1 procs for 731 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 = -517.179697896 -517.180241935 -517.180241935 Force two-norm initial, final = 0.847241 1.16664e-11 Force max component initial, final = 0.674066 7.55372e-12 Final line search alpha, max atom move = 1 7.55372e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3166 | 0.3166 | 0.3166 | 0.0 | 79.57 Neigh | 0.0076227 | 0.0076227 | 0.0076227 | 0.0 | 1.92 Comm | 0.014999 | 0.014999 | 0.014999 | 0.0 | 3.77 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.16 Other | | 0.05789 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 681223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681223 -517.16547 -517.16547 104.73135 -455.15775 662.23988 107.11192 -517.16547 0 681300 -517.16564 -517.16564 -2.6743821 -3.7214975 -4.2708276 -0.030821279 -517.16564 0 681400 -517.16564 -517.16564 -0.084121401 -0.12836653 -0.0039886043 -0.12000907 -517.16564 0 681500 -517.16564 -517.16564 -0.014621438 -0.030834758 -0.0057473606 -0.0072821973 -517.16564 0 681600 -517.16564 -517.16564 -6.5434675e-06 0.00021315068 -0.00010041833 -0.00013236276 -517.16564 0 681700 -517.16564 -517.16564 -2.8816955e-07 -2.9103442e-07 -2.8495032e-07 -2.8852391e-07 -517.16564 0 681796 -517.16564 -517.16564 -5.4414978e-09 -8.4549846e-09 -1.6021108e-09 -6.2673979e-09 -517.16564 0 Loop time of 0.281101 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 = -517.165469136 -517.165641819 -517.165641819 Force two-norm initial, final = 0.643675 9.75924e-12 Force max component initial, final = 0.524832 6.70266e-12 Final line search alpha, max atom move = 1 6.70266e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23706 | 0.23706 | 0.23706 | 0.0 | 84.33 Neigh | 0.0018978 | 0.0018978 | 0.0018978 | 0.0 | 0.68 Comm | 0.0098979 | 0.0098979 | 0.0098979 | 0.0 | 3.52 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.04 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.16 Other | | 0.0317 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 681796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681796 -517.11169 -517.11169 274.96958 -355.15713 657.63664 522.42923 -517.11169 0 681800 -517.11191 -517.11191 -307.85338 -621.70816 -331.83294 29.980952 -517.11191 0 681900 -517.11254 -517.11254 -4.0504855 -0.49193211 -7.5064032 -4.1531211 -517.11254 0 682000 -517.11254 -517.11254 -0.3173104 -0.087813437 -0.49598709 -0.36813066 -517.11254 0 682100 -517.11254 -517.11254 -0.04697488 -0.064142627 -0.034825285 -0.041956727 -517.11254 0 682200 -517.11254 -517.11254 0.0032522539 0.0061861131 0.011729864 -0.0081592158 -517.11254 0 682300 -517.11254 -517.11254 -0.00019039362 -2.0659383e-05 -0.00024155953 -0.00030896194 -517.11254 0 682329 -517.11254 -517.11254 -5.7757685e-07 -1.9660169e-06 -7.1797743e-07 9.5126377e-07 -517.11254 0 Loop time of 0.254823 on 1 procs for 533 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.111694971 -517.112540357 -517.112540357 Force two-norm initial, final = 0.733976 6.36596e-09 Force max component initial, final = 0.521212 1.68805e-09 Final line search alpha, max atom move = 1 1.68805e-09 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19904 | 0.19904 | 0.19904 | 0.0 | 78.11 Neigh | 0.013202 | 0.013202 | 0.013202 | 0.0 | 5.18 Comm | 0.010427 | 0.010427 | 0.010427 | 0.0 | 4.09 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.04 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.17 Other | | 0.03163 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 682329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682329 -517.02903 -517.02903 448.98713 -219.08355 682.71763 883.32732 -517.02903 0 682400 -517.03116 -517.03116 -10.190995 1.042226 6.6105072 -38.225718 -517.03116 0 682500 -517.03119 -517.03119 -0.50601265 -0.54982744 -0.4329916 -0.53521891 -517.03119 0 682600 -517.03119 -517.03119 -0.04804763 -0.17485759 0.080628921 -0.049914218 -517.03119 0 682616 -517.03119 -517.03119 0.078950106 0.13823954 0.048482161 0.050128617 -517.03119 0 Loop time of 0.157955 on 1 procs for 287 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 = -517.029034633 -517.031186235 -517.031186235 Force two-norm initial, final = 0.925769 0.000161069 Force max component initial, final = 0.700187 0.000109625 Final line search alpha, max atom move = 1 0.000109625 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11284 | 0.11284 | 0.11284 | 0.0 | 71.44 Neigh | 0.019635 | 0.019635 | 0.019635 | 0.0 | 12.43 Comm | 0.0070691 | 0.0070691 | 0.0070691 | 0.0 | 4.48 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Modify | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.17 Other | | 0.0181 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9395 ave 9395 max 9395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9395 Ave neighs/atom = 80.9914 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 : 682616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682616 -516.92995 -516.92995 614.1581 -16.666454 684.25808 1174.8827 -516.92995 0 682700 -516.93384 -516.93384 -8.4315612 -6.679183 -7.2839872 -11.331513 -516.93384 0 682800 -516.93389 -516.93389 -3.7035771 -5.5591882 -3.6810395 -1.8705038 -516.93389 0 682900 -516.93389 -516.93389 0.0011942738 -0.017860745 0.0006954868 0.02074808 -516.93389 0 683000 -516.93389 -516.93389 0.0013212441 0.0025445307 0.014654274 -0.013235072 -516.93389 0 683004 -516.93389 -516.93389 -0.0033581588 -0.0083318166 0.00028806489 -0.0020307247 -516.93389 0 Loop time of 0.190071 on 1 procs for 388 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 = -516.929948431 -516.933893031 -516.933893031 Force two-norm initial, final = 1.11389 7.89703e-06 Force max component initial, final = 0.93152 6.60898e-06 Final line search alpha, max atom move = 1 6.60898e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13805 | 0.13805 | 0.13805 | 0.0 | 72.63 Neigh | 0.02216 | 0.02216 | 0.02216 | 0.0 | 11.66 Comm | 0.0084348 | 0.0084348 | 0.0084348 | 0.0 | 4.44 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.16 Other | | 0.02105 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683004 -516.8315 -516.8315 740.66858 230.97719 593.60847 1397.4201 -516.8315 0 683100 -516.83755 -516.83755 1.8951188 31.770218 -35.380409 9.2955476 -516.83755 0 683200 -516.83761 -516.83761 -0.20991911 -0.43301573 -0.12645215 -0.070289441 -516.83761 0 683300 -516.83761 -516.83761 0.097576947 0.24238387 -0.023610241 0.073957211 -516.83761 0 683355 -516.83761 -516.83761 -0.029012385 -0.01529815 -0.045982661 -0.025756343 -516.83761 0 Loop time of 0.209662 on 1 procs for 351 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.831496819 -516.837606446 -516.837606446 Force two-norm initial, final = 1.26377 5.40928e-05 Force max component initial, final = 1.10836 3.64863e-05 Final line search alpha, max atom move = 1 3.64863e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15229 | 0.15229 | 0.15229 | 0.0 | 72.64 Neigh | 0.017962 | 0.017962 | 0.017962 | 0.0 | 8.57 Comm | 0.0086694 | 0.0086694 | 0.0086694 | 0.0 | 4.13 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.16 Other | | 0.03035 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683355 -516.75338 -516.75338 931.58144 646.24243 509.43256 1639.0693 -516.75338 0 683400 -516.76267 -516.76267 12.614108 13.333132 44.700038 -20.190845 -516.76267 0 683500 -516.76323 -516.76323 5.3777714 2.6764734 3.4257487 10.031092 -516.76323 0 683600 -516.76325 -516.76325 -0.61307996 -0.18526446 0.017606513 -1.6715819 -516.76325 0 683700 -516.76325 -516.76325 -0.16800496 -0.18333378 -0.14364133 -0.17703977 -516.76325 0 683800 -516.76325 -516.76325 -0.0022901388 0.00088308556 -0.00094293762 -0.0068105642 -516.76325 0 683900 -516.76325 -516.76325 0.0017047336 0.0015588557 0.0012256604 0.0023296847 -516.76325 0 684000 -516.76325 -516.76325 -0.0016557888 -0.0052109526 -0.0021236353 0.0023672216 -516.76325 0 684054 -516.76325 -516.76325 6.518085e-05 -4.3383244e-05 -0.0001607362 0.00039966199 -516.76325 0 Loop time of 0.395902 on 1 procs for 699 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 = -516.753376536 -516.763247893 -516.763247893 Force two-norm initial, final = 1.50977 5.54482e-07 Force max component initial, final = 1.30065 3.17211e-07 Final line search alpha, max atom move = 1 3.17211e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30271 | 0.30271 | 0.30271 | 0.0 | 76.46 Neigh | 0.023874 | 0.023874 | 0.023874 | 0.0 | 6.03 Comm | 0.017081 | 0.017081 | 0.017081 | 0.0 | 4.31 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.16 Other | | 0.05145 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 684054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684054 -516.71664 -516.71664 877.54849 810.44183 352.46778 1469.7359 -516.71664 0 684100 -516.72453 -516.72453 65.807968 370.43015 3.3621283 -176.36838 -516.72453 0 684200 -516.72499 -516.72499 -6.3258728 -6.8909818 -5.3604342 -6.7262024 -516.72499 0 684300 -516.72501 -516.72501 1.6424835 1.0858445 1.9334846 1.9081215 -516.72501 0 684400 -516.72501 -516.72501 -0.70161554 -1.974964 0.59563395 -0.72551655 -516.72501 0 684500 -516.72501 -516.72501 0.49098719 0.0026000755 1.0704961 0.39986546 -516.72501 0 684600 -516.72501 -516.72501 -7.9273279e-05 0.00099466438 -0.00018108454 -0.0010513997 -516.72501 0 684620 -516.72501 -516.72501 -0.00044491857 0.00087800001 -0.0016961898 -0.00051656591 -516.72501 0 Loop time of 0.325213 on 1 procs for 566 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.716638843 -516.725012417 -516.725012417 Force two-norm initial, final = 1.40903 1.66586e-06 Force max component initial, final = 1.16711 1.34799e-06 Final line search alpha, max atom move = 1 1.34799e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23813 | 0.23813 | 0.23813 | 0.0 | 73.22 Neigh | 0.031653 | 0.031653 | 0.031653 | 0.0 | 9.73 Comm | 0.014106 | 0.014106 | 0.014106 | 0.0 | 4.34 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.18 Other | | 0.04065 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 684620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684620 -516.708 -516.708 456.50056 438.12709 178.30327 753.07133 -516.708 0 684700 -516.71017 -516.71017 21.080713 3.2796695 21.617979 38.344491 -516.71017 0 684800 -516.71022 -516.71022 -2.2178727 -3.0393478 -1.7404889 -1.8737813 -516.71022 0 684900 -516.71022 -516.71022 -0.0032459023 -1.3291855 0.25919077 1.060257 -516.71022 0 685000 -516.71022 -516.71022 0.18254971 0.14302296 0.17598226 0.22864392 -516.71022 0 685100 -516.71022 -516.71022 0.0084513003 -0.012406621 0.032394147 0.0053663754 -516.71022 0 685160 -516.71022 -516.71022 0.013699279 0.0027799521 0.014135407 0.024182477 -516.71022 0 Loop time of 0.295483 on 1 procs for 540 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.707999482 -516.710217436 -516.710217436 Force two-norm initial, final = 0.729298 2.54107e-05 Force max component initial, final = 0.598421 1.92187e-05 Final line search alpha, max atom move = 1 1.92187e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22339 | 0.22339 | 0.22339 | 0.0 | 75.60 Neigh | 0.020273 | 0.020273 | 0.020273 | 0.0 | 6.86 Comm | 0.012678 | 0.012678 | 0.012678 | 0.0 | 4.29 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.17 Other | | 0.03855 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 685160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685160 -516.7107 -516.7107 0.57568578 -21.087518 -9.7737174 32.588293 -516.7107 0 685200 -516.7107 -516.7107 0.31768204 -0.15420535 0.50351142 0.60374006 -516.7107 0 685300 -516.7107 -516.7107 0.1336379 -0.016842575 0.34454271 0.073213564 -516.7107 0 685387 -516.7107 -516.7107 -0.068091389 -0.15398014 -0.02726292 -0.023031102 -516.7107 0 Loop time of 0.0930102 on 1 procs for 227 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 = -516.710698528 -516.710700273 -516.710700273 Force two-norm initial, final = 0.032403 0.000127767 Force max component initial, final = 0.0259055 0.000122405 Final line search alpha, max atom move = 1 0.000122405 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076597 | 0.076597 | 0.076597 | 0.0 | 82.35 Neigh | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.50 Comm | 0.0037222 | 0.0037222 | 0.0037222 | 0.0 | 4.00 Output | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.04 Modify | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.16 Other | | 0.01205 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685387 -516.72393 -516.72393 -459.06335 -505.49416 -210.4294 -661.26648 -516.72393 0 685400 -516.7256 -516.7256 59.313056 -15.427901 145.63493 47.732142 -516.7256 0 685500 -516.72599 -516.72599 20.521591 -10.193282 42.46316 29.294896 -516.72599 0 685600 -516.726 -516.726 2.8396972 0.78543805 4.6374785 3.096175 -516.726 0 685700 -516.726 -516.726 -0.41561221 0.53337897 -0.33256379 -1.4476518 -516.726 0 685800 -516.726 -516.726 0.033028337 0.038158623 0.037795157 0.023131233 -516.726 0 685900 -516.726 -516.726 0.0015404607 -0.0022523984 -0.011213835 0.018087616 -516.726 0 686000 -516.726 -516.726 3.3184992e-05 0.00058171818 0.00010390294 -0.00058606614 -516.726 0 686100 -516.726 -516.726 1.3792377e-06 -1.1103694e-06 1.0095131e-06 4.2385695e-06 -516.726 0 686143 -516.726 -516.726 -5.3293862e-06 -5.1313372e-06 -5.4157611e-06 -5.4410602e-06 -516.726 0 Loop time of 0.403249 on 1 procs for 756 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 = -516.723927685 -516.726004331 -516.726004331 Force two-norm initial, final = 0.707479 7.65681e-09 Force max component initial, final = 0.525662 4.32461e-09 Final line search alpha, max atom move = 1 4.32461e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30498 | 0.30498 | 0.30498 | 0.0 | 75.63 Neigh | 0.030014 | 0.030014 | 0.030014 | 0.0 | 7.44 Comm | 0.017364 | 0.017364 | 0.017364 | 0.0 | 4.31 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.18 Other | | 0.05005 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 686143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686143 -516.75632 -516.75632 -784.01539 -792.95203 -390.67885 -1168.4153 -516.75632 0 686200 -516.76271 -516.76271 3.5216045 -15.263858 14.083651 11.745021 -516.76271 0 686300 -516.76287 -516.76287 -3.0455398 -2.049043 -5.721599 -1.3659774 -516.76287 0 686400 -516.76288 -516.76288 -1.0043591 0.029746237 -1.4021923 -1.6406311 -516.76288 0 686500 -516.76288 -516.76288 -0.12194418 0.84952183 -0.3831555 -0.83219888 -516.76288 0 686600 -516.76288 -516.76288 -0.0045961101 0.0066416598 -0.012333117 -0.0080968729 -516.76288 0 686670 -516.76288 -516.76288 -0.0043556403 0.0040866679 -0.0027111345 -0.014442454 -516.76288 0 Loop time of 0.299733 on 1 procs for 527 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.756324553 -516.762876061 -516.762876061 Force two-norm initial, final = 1.20906 1.21825e-05 Force max component initial, final = 0.928493 1.14738e-05 Final line search alpha, max atom move = 1 1.14738e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22672 | 0.22672 | 0.22672 | 0.0 | 75.64 Neigh | 0.020884 | 0.020884 | 0.020884 | 0.0 | 6.97 Comm | 0.013047 | 0.013047 | 0.013047 | 0.0 | 4.35 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.17 Other | | 0.03847 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686670 -516.82372 -516.82372 -913.15162 -739.79806 -564.40381 -1435.253 -516.82372 0 686700 -516.83195 -516.83195 -44.611555 0.99578509 0.19762474 -135.02807 -516.83195 0 686800 -516.83278 -516.83278 -2.1258344 -3.2534032 -1.4498653 -1.6742347 -516.83278 0 686900 -516.83279 -516.83279 -0.15565912 0.66626705 2.5636006 -3.696845 -516.83279 0 687000 -516.83279 -516.83279 0.41186777 0.62313554 0.886801 -0.27433324 -516.83279 0 687100 -516.83279 -516.83279 0.26857041 0.48194615 -0.11532968 0.43909474 -516.83279 0 687200 -516.83279 -516.83279 0.14347914 -0.0082060835 0.2697638 0.1688797 -516.83279 0 687300 -516.83279 -516.83279 0.041167957 0.01381921 0.095598089 0.014086571 -516.83279 0 687400 -516.83279 -516.83279 -0.002131779 -0.002255368 -0.0024485739 -0.0016913952 -516.83279 0 687424 -516.83279 -516.83279 0.0017718147 0.003781632 0.0068790622 -0.0053452502 -516.83279 0 Loop time of 0.428898 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.823717948 -516.832790727 -516.832790727 Force two-norm initial, final = 1.41465 8.88707e-06 Force max component initial, final = 1.13985 5.45955e-06 Final line search alpha, max atom move = 1 5.45955e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32064 | 0.32064 | 0.32064 | 0.0 | 74.76 Neigh | 0.03282 | 0.03282 | 0.03282 | 0.0 | 7.65 Comm | 0.018992 | 0.018992 | 0.018992 | 0.0 | 4.43 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.18 Other | | 0.05554 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687424 -516.91729 -516.91729 -728.20498 -324.45354 -645.67336 -1214.488 -516.91729 0 687500 -516.92295 -516.92295 5.3115166 -14.535535 25.098153 5.3719317 -516.92295 0 687600 -516.92307 -516.92307 -1.2856726 -2.3851074 0.1332568 -1.605167 -516.92307 0 687700 -516.92307 -516.92307 -2.2196071 -2.5767613 -6.2551608 2.1731009 -516.92307 0 687800 -516.92307 -516.92307 -0.18634745 -0.26028416 -0.26440324 -0.034354944 -516.92307 0 687884 -516.92307 -516.92307 -0.00064510236 -0.00098742048 -0.00026968324 -0.00067820335 -516.92307 0 Loop time of 0.399109 on 1 procs for 460 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.917285958 -516.92307431 -516.92307431 Force two-norm initial, final = 1.16944 9.90918e-07 Force max component initial, final = 0.963893 7.83337e-07 Final line search alpha, max atom move = 1 7.83337e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30788 | 0.30788 | 0.30788 | 0.0 | 77.14 Neigh | 0.027453 | 0.027453 | 0.027453 | 0.0 | 6.88 Comm | 0.012675 | 0.012675 | 0.012675 | 0.0 | 3.18 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.12 Other | | 0.05055 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 Neighbor list builds = 98 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 : 687884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687884 -517.01028 -517.01028 -578.62761 -44.882046 -696.06533 -994.93546 -517.01028 0 687900 -517.01341 -517.01341 15.594871 -297.74692 40.3207 304.21083 -517.01341 0 688000 -517.01394 -517.01394 -10.243834 -14.420788 -5.4171101 -10.893605 -517.01394 0 688100 -517.01395 -517.01395 -0.8075092 -0.34700722 -1.2860359 -0.78948449 -517.01395 0 688200 -517.01395 -517.01395 -0.27084498 -0.45007702 -0.2884823 -0.07397562 -517.01395 0 688300 -517.01395 -517.01395 0.8524685 0.56082643 1.9787296 0.017849499 -517.01395 0 688400 -517.01395 -517.01395 0.035615461 0.033164976 0.049523744 0.024157664 -517.01395 0 688455 -517.01395 -517.01395 -0.016582274 -0.012268419 -0.021783908 -0.015694494 -517.01395 0 Loop time of 0.448221 on 1 procs for 571 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.010279853 -517.01395087 -517.01395087 Force two-norm initial, final = 1.00087 4.08847e-05 Force max component initial, final = 0.789267 1.72773e-05 Final line search alpha, max atom move = 1 1.72773e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3334 | 0.3334 | 0.3334 | 0.0 | 74.38 Neigh | 0.051297 | 0.051297 | 0.051297 | 0.0 | 11.44 Comm | 0.013999 | 0.013999 | 0.013999 | 0.0 | 3.12 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.13 Other | | 0.04882 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 688455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688455 -517.08748 -517.08748 -393.62098 201.61541 -665.65735 -716.821 -517.08748 0 688500 -517.08927 -517.08927 -5.3881737 -7.6179484 -3.5795215 -4.9670514 -517.08927 0 688600 -517.08936 -517.08936 -2.2434004 5.0170359 -4.7523014 -6.9949356 -517.08936 0 688700 -517.08936 -517.08936 0.18934891 0.13451045 0.21323017 0.22030612 -517.08936 0 688800 -517.08936 -517.08936 0.22113912 0.44272226 0.0094975672 0.21119752 -517.08936 0 688900 -517.08936 -517.08936 -0.002063996 -0.0018557286 -0.0018580152 -0.0024782443 -517.08936 0 688906 -517.08936 -517.08936 -5.1234421e-06 -0.0009661617 0.00025103904 0.00069975233 -517.08936 0 Loop time of 0.282768 on 1 procs for 451 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.087475256 -517.0893635 -517.0893635 Force two-norm initial, final = 0.815367 9.71496e-07 Force max component initial, final = 0.568439 7.65846e-07 Final line search alpha, max atom move = 1 7.65846e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21355 | 0.21355 | 0.21355 | 0.0 | 75.52 Neigh | 0.021975 | 0.021975 | 0.021975 | 0.0 | 7.77 Comm | 0.011816 | 0.011816 | 0.011816 | 0.0 | 4.18 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.20 Other | | 0.03476 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 688906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688906 -517.13655 -517.13655 -257.91955 327.26609 -660.0178 -441.00693 -517.13655 0 689000 -517.1373 -517.1373 8.8572378 6.0950937 2.0468771 18.429742 -517.1373 0 689100 -517.13731 -517.13731 1.0182493 3.8421314 -0.66304543 -0.12433803 -517.13731 0 689200 -517.13731 -517.13731 0.055162492 0.071680119 0.083195095 0.010612261 -517.13731 0 689300 -517.13731 -517.13731 -0.054981761 0.17553801 -0.0088634613 -0.33161983 -517.13731 0 689400 -517.13731 -517.13731 -0.0093474005 -0.020739907 0.05907507 -0.066377364 -517.13731 0 689500 -517.13731 -517.13731 -0.0020984953 -0.0041340747 -0.0060810557 0.0039196447 -517.13731 0 689600 -517.13731 -517.13731 -0.0013128421 -0.001567627 -0.0024494832 7.8583819e-05 -517.13731 0 689636 -517.13731 -517.13731 -0.018550534 -0.023917752 -0.016524129 -0.015209723 -517.13731 0 Loop time of 0.429618 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 = -517.136545204 -517.137307898 -517.137307898 Force two-norm initial, final = 0.691073 2.60705e-05 Force max component initial, final = 0.52327 1.89553e-05 Final line search alpha, max atom move = 1 1.89553e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34561 | 0.34561 | 0.34561 | 0.0 | 80.45 Neigh | 0.014021 | 0.014021 | 0.014021 | 0.0 | 3.26 Comm | 0.01634 | 0.01634 | 0.01634 | 0.0 | 3.80 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.18 Other | | 0.05276 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 689636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689636 -517.14743 -517.14743 -104.51423 460.19636 -653.03362 -120.70543 -517.14743 0 689700 -517.14759 -517.14759 0.88275206 9.5509352 2.336433 -9.239112 -517.14759 0 689800 -517.14759 -517.14759 -0.01172578 0.017300775 -0.0038321564 -0.048645958 -517.14759 0 689900 -517.14759 -517.14759 -0.088072951 -0.18593086 0.044386657 -0.12267465 -517.14759 0 689982 -517.14759 -517.14759 -0.0042215173 -0.023820277 0.0083326381 0.0028230876 -517.14759 0 Loop time of 0.176984 on 1 procs for 346 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.147425654 -517.14759256 -517.14759256 Force two-norm initial, final = 0.641315 2.18806e-05 Force max component initial, final = 0.517655 1.88764e-05 Final line search alpha, max atom move = 1 1.88764e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14569 | 0.14569 | 0.14569 | 0.0 | 82.32 Neigh | 0.0027864 | 0.0027864 | 0.0027864 | 0.0 | 1.57 Comm | 0.0065789 | 0.0065789 | 0.0065789 | 0.0 | 3.72 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.03 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.18 Other | | 0.02157 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9454 ave 9454 max 9454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9454 Ave neighs/atom = 81.5 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 : 689982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689982 -517.11265 -517.11265 242.05933 873.7263 -506.67198 359.12367 -517.11265 0 690000 -517.1132 -517.1132 -1.2508983 8.7913001 5.0221692 -17.566164 -517.1132 0 690100 -517.11327 -517.11327 1.390584 4.0585607 -1.3557334 1.4689247 -517.11327 0 690200 -517.11327 -517.11327 0.41524691 -1.4612643 1.3925625 1.3144425 -517.11327 0 690300 -517.11327 -517.11327 0.13161479 0.21908685 0.22295209 -0.047194579 -517.11327 0 690400 -517.11327 -517.11327 0.093828847 0.073772159 0.096545722 0.11116866 -517.11327 0 690500 -517.11327 -517.11327 -0.00046576376 -0.00098641383 0.00027968856 -0.00069056602 -517.11327 0 690600 -517.11327 -517.11327 -0.0001100551 -0.00029599305 0.00013328919 -0.00016746143 -517.11327 0 690700 -517.11327 -517.11327 2.0854537e-07 7.6140101e-06 -1.7015456e-06 -5.2868283e-06 -517.11327 0 690800 -517.11327 -517.11327 5.5107256e-10 4.4375091e-08 -1.7197017e-09 -4.1002172e-08 -517.11327 0 690834 -517.11327 -517.11327 -6.4285969e-09 -4.952447e-09 -1.1827277e-08 -2.5060665e-09 -517.11327 0 Loop time of 0.485901 on 1 procs for 852 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.112650474 -517.113265747 -517.113265747 Force two-norm initial, final = 0.85519 1.29388e-11 Force max component initial, final = 0.692557 9.37898e-12 Final line search alpha, max atom move = 1 9.37898e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39376 | 0.39376 | 0.39376 | 0.0 | 81.04 Neigh | 0.011739 | 0.011739 | 0.011739 | 0.0 | 2.42 Comm | 0.018458 | 0.018458 | 0.018458 | 0.0 | 3.80 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.17 Other | | 0.06097 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 690834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690834 -517.03368 -517.03368 405.00721 896.3534 -403.19017 721.85839 -517.03368 0 690900 -517.03558 -517.03558 3.9769938 13.672941 3.6545894 -5.3965485 -517.03558 0 691000 -517.03567 -517.03567 2.9447434 5.5481673 0.85713685 2.428926 -517.03567 0 691100 -517.03567 -517.03567 -0.95908801 -0.43754941 -1.5998924 -0.83982219 -517.03567 0 691200 -517.03567 -517.03567 0.24426977 -0.061227616 0.54121636 0.25282055 -517.03567 0 691300 -517.03567 -517.03567 0.012820192 0.024525926 0.019456154 -0.0055215035 -517.03567 0 691400 -517.03567 -517.03567 -0.0010666719 0.0072945052 -0.0026304024 -0.0078641185 -517.03567 0 691500 -517.03567 -517.03567 -0.00080453177 -0.0012872875 -0.0068623209 0.005736013 -517.03567 0 691600 -517.03567 -517.03567 7.2436209e-06 1.143934e-05 1.2604162e-05 -2.3126394e-06 -517.03567 0 691700 -517.03567 -517.03567 -3.4282862e-09 1.1774672e-08 9.7295494e-09 -3.178908e-08 -517.03567 0 691800 -517.03567 -517.03567 -2.8876132e-09 -2.5355373e-09 -4.5178403e-09 -1.6094621e-09 -517.03567 0 691856 -517.03567 -517.03567 1.319371e-08 1.8302723e-08 2.0160617e-08 1.1177915e-09 -517.03567 0 Loop time of 0.558928 on 1 procs for 1022 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 = -517.033678874 -517.035667819 -517.035667819 Force two-norm initial, final = 0.98625 2.23472e-11 Force max component initial, final = 0.71059 1.59909e-11 Final line search alpha, max atom move = 1 1.59909e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43769 | 0.43769 | 0.43769 | 0.0 | 78.31 Neigh | 0.026495 | 0.026495 | 0.026495 | 0.0 | 4.74 Comm | 0.022839 | 0.022839 | 0.022839 | 0.0 | 4.09 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.18 Other | | 0.07074 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9446 ave 9446 max 9446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9446 Ave neighs/atom = 81.431 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691856 -516.9224 -516.9224 400.53686 580.59336 -335.95371 956.97093 -516.9224 0 691900 -516.92575 -516.92575 -22.455315 -47.558566 -75.678708 55.871328 -516.92575 0 692000 -516.92588 -516.92588 -0.35865085 -1.5160016 0.18353221 0.25651683 -516.92588 0 692100 -516.92589 -516.92589 -1.0540645 -2.3697068 0.16983753 -0.96232433 -516.92589 0 692200 -516.92589 -516.92589 -0.35790252 -0.72246789 -0.44973851 0.098498824 -516.92589 0 692300 -516.92589 -516.92589 -0.14454352 0.12253612 -0.05750108 -0.49866562 -516.92589 0 692400 -516.92589 -516.92589 -0.02424597 0.024821304 -0.002806957 -0.094752257 -516.92589 0 692500 -516.92589 -516.92589 -0.0088535632 -0.022880138 0.01469375 -0.018374302 -516.92589 0 692600 -516.92589 -516.92589 1.5061991e-05 1.6925761e-05 2.3708289e-05 4.551924e-06 -516.92589 0 692700 -516.92589 -516.92589 -1.1313261e-09 1.6207058e-10 1.2323458e-08 -1.5879507e-08 -516.92589 0 692786 -516.92589 -516.92589 -2.6106855e-09 -3.574808e-09 -4.6493822e-09 3.9213365e-10 -516.92589 0 Loop time of 0.447398 on 1 procs for 930 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.922397097 -516.925885558 -516.925885558 Force two-norm initial, final = 0.962367 5.20777e-12 Force max component initial, final = 0.758832 3.68864e-12 Final line search alpha, max atom move = 1 3.68864e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35753 | 0.35753 | 0.35753 | 0.0 | 79.91 Neigh | 0.016406 | 0.016406 | 0.016406 | 0.0 | 3.67 Comm | 0.017924 | 0.017924 | 0.017924 | 0.0 | 4.01 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.04 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.17 Other | | 0.05463 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692786 -516.79728 -516.79728 424.28557 339.01628 -248.43957 1182.28 -516.79728 0 692800 -516.8018 -516.8018 0.34389495 -320.82204 111.47092 210.3828 -516.8018 0 692900 -516.80291 -516.80291 -5.1126228 -26.218815 -27.112441 37.993387 -516.80291 0 693000 -516.80293 -516.80293 0.69844647 -0.074057916 3.2397171 -1.0703197 -516.80293 0 693100 -516.80293 -516.80293 0.13302414 0.35103084 -0.24213569 0.29017726 -516.80293 0 693200 -516.80293 -516.80293 -0.55121934 -0.40116275 -1.5968518 0.3443565 -516.80293 0 693300 -516.80293 -516.80293 -0.0071062273 -0.0072066846 -0.008876739 -0.0052352584 -516.80293 0 693400 -516.80293 -516.80293 -0.0003029881 -0.00029109651 -0.00021848595 -0.00039938184 -516.80293 0 693500 -516.80293 -516.80293 8.8864904e-07 2.3747567e-06 3.6178385e-06 -3.3266481e-06 -516.80293 0 693543 -516.80293 -516.80293 3.7588046e-09 2.5983019e-06 -2.5433091e-06 -4.3716342e-08 -516.80293 0 Loop time of 0.408878 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 = -516.797284314 -516.802930272 -516.802930272 Force two-norm initial, final = 1.04632 4.5098e-09 Force max component initial, final = 0.93776 2.06141e-09 Final line search alpha, max atom move = 1 2.06141e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31491 | 0.31491 | 0.31491 | 0.0 | 77.02 Neigh | 0.026174 | 0.026174 | 0.026174 | 0.0 | 6.40 Comm | 0.017052 | 0.017052 | 0.017052 | 0.0 | 4.17 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.03 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.17 Other | | 0.0499 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693543 -516.679 -516.679 354.7399 -56.46218 -159.11967 1279.8015 -516.679 0 693600 -516.68584 -516.68584 -9.1458611 -14.15234 -12.235774 -1.0494698 -516.68584 0 693700 -516.68607 -516.68607 0.99790934 -0.03721825 -0.52278685 3.5537331 -516.68607 0 693800 -516.68608 -516.68608 -3.2956868 -6.3086433 -4.0733383 0.4949212 -516.68608 0 693900 -516.68608 -516.68608 -0.11837286 0.21042357 -0.2319469 -0.33359524 -516.68608 0 694000 -516.68608 -516.68608 0.040051421 0.034622194 0.046279194 0.039252876 -516.68608 0 694100 -516.68608 -516.68608 0.00062341736 0.00097537758 0.0039299754 -0.0030351009 -516.68608 0 694106 -516.68608 -516.68608 0.00037074117 -0.0019751451 0.00017249198 0.0029148766 -516.68608 0 Loop time of 0.284264 on 1 procs for 563 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 = -516.679000799 -516.686079416 -516.686079416 Force two-norm initial, final = 1.08377 2.97944e-06 Force max component initial, final = 1.01548 2.31269e-06 Final line search alpha, max atom move = 1 2.31269e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21697 | 0.21697 | 0.21697 | 0.0 | 76.33 Neigh | 0.022029 | 0.022029 | 0.022029 | 0.0 | 7.75 Comm | 0.011814 | 0.011814 | 0.011814 | 0.0 | 4.16 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.04 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.16 Other | | 0.03289 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 694106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694106 -516.57999 -516.57999 225.54008 -531.58566 -75.619581 1283.8255 -516.57999 0 694200 -516.58796 -516.58796 -25.510256 -34.225491 -2.0586815 -40.246596 -516.58796 0 694300 -516.58802 -516.58802 1.7372956 -3.401494 -9.5181762 18.131557 -516.58802 0 694400 -516.58802 -516.58802 0.83862277 0.96846927 0.75064738 0.79675167 -516.58802 0 694500 -516.58802 -516.58802 0.094648706 0.07986782 0.070918103 0.1331602 -516.58802 0 694600 -516.58802 -516.58802 0.0032394306 0.012585557 -0.0025284928 -0.00033877247 -516.58802 0 694700 -516.58802 -516.58802 0.0040755802 -0.0007945936 0.0036599184 0.0093614158 -516.58802 0 694800 -516.58802 -516.58802 0.0011220599 -0.0048529702 0.0066173297 0.0016018201 -516.58802 0 694900 -516.58802 -516.58802 2.9503098e-06 3.2868574e-06 1.1886043e-05 -6.3219709e-06 -516.58802 0 695000 -516.58802 -516.58802 -4.896398e-08 4.0626595e-09 -7.8235193e-08 -7.2719406e-08 -516.58802 0 695072 -516.58802 -516.58802 -2.9134871e-09 -2.9934191e-08 -1.0854539e-08 3.2048269e-08 -516.58802 0 Loop time of 0.454657 on 1 procs for 966 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 = -516.579991452 -516.588018628 -516.588018628 Force two-norm initial, final = 1.16294 4.26004e-11 Force max component initial, final = 1.01907 2.54362e-11 Final line search alpha, max atom move = 1 2.54362e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35925 | 0.35925 | 0.35925 | 0.0 | 79.02 Neigh | 0.02296 | 0.02296 | 0.02296 | 0.0 | 5.05 Comm | 0.018152 | 0.018152 | 0.018152 | 0.0 | 3.99 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.18 Other | | 0.05335 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695072 -516.51284 -516.51284 168.53558 -842.10332 9.5352101 1338.1748 -516.51284 0 695100 -516.52136 -516.52136 -16.46333 -295.71121 249.39593 -3.0747123 -516.52136 0 695200 -516.52263 -516.52263 -15.955038 -23.270349 -28.075125 3.480361 -516.52263 0 695300 -516.52265 -516.52265 -1.1900661 -1.0771649 -1.5336585 -0.95937492 -516.52265 0 695400 -516.52265 -516.52265 -1.3903588 -1.2895255 -0.48232665 -2.3992244 -516.52265 0 695500 -516.52265 -516.52265 0.00018927619 0.015746094 -0.0058361911 -0.0093420741 -516.52265 0 695600 -516.52265 -516.52265 -0.00058800518 -0.0010411572 -1.3319737e-05 -0.00070953859 -516.52265 0 695670 -516.52265 -516.52265 1.5615654e-05 -2.404211e-05 1.1741164e-05 5.9147906e-05 -516.52265 0 Loop time of 0.30315 on 1 procs for 598 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 = -516.512838134 -516.522654296 -516.522654296 Force two-norm initial, final = 1.31049 7.29614e-08 Force max component initial, final = 1.06261 4.69611e-08 Final line search alpha, max atom move = 1 4.69611e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23222 | 0.23222 | 0.23222 | 0.0 | 76.60 Neigh | 0.023891 | 0.023891 | 0.023891 | 0.0 | 7.88 Comm | 0.012249 | 0.012249 | 0.012249 | 0.0 | 4.04 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.17 Other | | 0.03419 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 695670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695670 -516.4859 -516.4859 45.065255 -1071.2456 -16.048448 1222.4898 -516.4859 0 695700 -516.49306 -516.49306 -12.166676 -144.16696 106.95689 0.71003868 -516.49306 0 695800 -516.4942 -516.4942 -7.5002305 -8.6614986 -2.0167706 -11.822422 -516.4942 0 695900 -516.49421 -516.49421 5.6399571 2.943606 6.1301772 7.8460882 -516.49421 0 696000 -516.49421 -516.49421 -0.38949418 0.8798401 -1.5525718 -0.49575078 -516.49421 0 696100 -516.49421 -516.49421 -0.014156558 -0.03693431 -0.062603291 0.057067929 -516.49421 0 696200 -516.49421 -516.49421 -0.0028150739 -0.0019481362 -0.0023508319 -0.0041462534 -516.49421 0 696300 -516.49421 -516.49421 -0.00018790351 -0.00048462903 -0.00016886128 8.9779778e-05 -516.49421 0 696400 -516.49421 -516.49421 2.331839e-05 2.6606873e-05 3.0102402e-05 1.3245895e-05 -516.49421 0 696500 -516.49421 -516.49421 -1.0965906e-08 -1.7013096e-08 1.0837245e-09 -1.6968348e-08 -516.49421 0 696508 -516.49421 -516.49421 -1.9769014e-09 -4.520761e-09 1.6210659e-09 -3.0310092e-09 -516.49421 0 Loop time of 0.460576 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.485900968 -516.494211188 -516.494211188 Force two-norm initial, final = 1.33089 8.92317e-12 Force max component initial, final = 0.971216 3.59428e-12 Final line search alpha, max atom move = 1 3.59428e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36402 | 0.36402 | 0.36402 | 0.0 | 79.04 Neigh | 0.024821 | 0.024821 | 0.024821 | 0.0 | 5.39 Comm | 0.017805 | 0.017805 | 0.017805 | 0.0 | 3.87 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.04 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.16 Other | | 0.05301 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 696508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696508 -516.48677 -516.48677 -1.7170739 13.444033 -121.34159 102.74633 -516.48677 0 696600 -516.48683 -516.48683 -0.23026763 0.023853103 -0.99147642 0.27682042 -516.48683 0 696700 -516.48683 -516.48683 -0.0045519929 -0.36103304 0.06054588 0.28683118 -516.48683 0 696800 -516.48683 -516.48683 0.00022893577 -0.00048902385 8.450545e-05 0.0010913257 -516.48683 0 696806 -516.48683 -516.48683 -0.00077500472 0.010492668 -0.020299951 0.0074822686 -516.48683 0 Loop time of 0.158812 on 1 procs for 298 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 = -516.486774195 -516.486834361 -516.486834361 Force two-norm initial, final = 0.129498 1.92151e-05 Force max component initial, final = 0.0964422 1.61357e-05 Final line search alpha, max atom move = 1 1.61357e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12731 | 0.12731 | 0.12731 | 0.0 | 80.16 Neigh | 0.0063832 | 0.0063832 | 0.0063832 | 0.0 | 4.02 Comm | 0.006088 | 0.006088 | 0.006088 | 0.0 | 3.83 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.04 Modify | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.15 Other | | 0.01873 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696806 -516.4906 -516.4906 10.536312 -827.96568 -89.272553 948.84716 -516.4906 0 696900 -516.49461 -516.49461 -66.4416 -36.467824 -145.8047 -17.052279 -516.49461 0 697000 -516.49464 -516.49464 0.891231 0.86626974 1.1725591 0.63486412 -516.49464 0 697100 -516.49464 -516.49464 0.87295161 2.5012405 0.36319693 -0.24558261 -516.49464 0 697200 -516.49464 -516.49464 0.00042468065 0.0095977798 -0.017719153 0.0093954157 -516.49464 0 697300 -516.49464 -516.49464 0.0021046472 -0.0010185964 0.0027150062 0.0046175317 -516.49464 0 697400 -516.49464 -516.49464 0.00031357991 0.0017883484 -0.00051063818 -0.00033697049 -516.49464 0 697427 -516.49464 -516.49464 -2.0350662e-05 -1.8426842e-05 -3.4214605e-05 -8.4105387e-06 -516.49464 0 Loop time of 0.314353 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 = -516.490597227 -516.494638161 -516.494638161 Force two-norm initial, final = 1.03265 5.17735e-08 Force max component initial, final = 0.75417 2.71995e-08 Final line search alpha, max atom move = 1 2.71995e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25018 | 0.25018 | 0.25018 | 0.0 | 79.59 Neigh | 0.016122 | 0.016122 | 0.016122 | 0.0 | 5.13 Comm | 0.012139 | 0.012139 | 0.012139 | 0.0 | 3.86 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.16 Other | | 0.03531 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 697427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697427 -516.52322 -516.52322 -104.88365 -682.66948 -179.7056 547.72414 -516.52322 0 697500 -516.52437 -516.52437 3.7256043 4.1302635 1.6222224 5.4243271 -516.52437 0 697600 -516.5244 -516.5244 2.1272022 1.9266102 2.6389963 1.8160001 -516.5244 0 697700 -516.5244 -516.5244 -0.17556593 0.054777222 0.76159641 -1.3430714 -516.5244 0 697800 -516.5244 -516.5244 -0.011123787 0.17593832 -0.30924947 0.099939791 -516.5244 0 697900 -516.5244 -516.5244 0.0049186016 0.021986874 -0.017294233 0.010063164 -516.5244 0 698000 -516.5244 -516.5244 0.015804139 0.010483915 0.023794332 0.013134172 -516.5244 0 698100 -516.5244 -516.5244 0.00037882665 -0.00041823756 -0.0011730718 0.0027277894 -516.5244 0 698150 -516.5244 -516.5244 9.2290045e-05 9.7019812e-05 8.8805595e-05 9.1044727e-05 -516.5244 0 Loop time of 0.37844 on 1 procs for 723 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 = -516.523217922 -516.52439738 -516.52439738 Force two-norm initial, final = 0.72453 2.35611e-07 Force max component initial, final = 0.542723 7.71493e-08 Final line search alpha, max atom move = 1 7.71493e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30319 | 0.30319 | 0.30319 | 0.0 | 80.11 Neigh | 0.01598 | 0.01598 | 0.01598 | 0.0 | 4.22 Comm | 0.014583 | 0.014583 | 0.014583 | 0.0 | 3.85 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.16 Other | | 0.04399 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698150 -516.56368 -516.56368 -249.00678 -672.58354 -249.74434 175.30754 -516.56368 0 698200 -516.56385 -516.56385 -2.3353379 -1.8149491 -2.6684497 -2.5226149 -516.56385 0 698300 -516.56386 -516.56386 0.0094759945 0.21716051 0.0045349514 -0.19326748 -516.56386 0 698400 -516.56386 -516.56386 0.33273802 0.31178588 0.47989055 0.20653765 -516.56386 0 698500 -516.56386 -516.56386 0.010264097 -0.044379637 -0.0027424643 0.077914394 -516.56386 0 698600 -516.56386 -516.56386 4.8442928e-05 -0.00034980476 0.00045800997 3.7123578e-05 -516.56386 0 698700 -516.56386 -516.56386 -9.0280381e-06 -6.8347697e-06 -2.4803785e-06 -1.7768966e-05 -516.56386 0 698719 -516.56386 -516.56386 3.0216887e-05 3.8102404e-05 3.7823585e-05 1.4724673e-05 -516.56386 0 Loop time of 0.267672 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 = -516.563683376 -516.563855194 -516.563855194 Force two-norm initial, final = 0.589335 4.43637e-08 Force max component initial, final = 0.534715 3.02949e-08 Final line search alpha, max atom move = 1 3.02949e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21909 | 0.21909 | 0.21909 | 0.0 | 81.85 Neigh | 0.0050585 | 0.0050585 | 0.0050585 | 0.0 | 1.89 Comm | 0.010458 | 0.010458 | 0.010458 | 0.0 | 3.91 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.17 Other | | 0.03252 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 698719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698719 -516.60247 -516.60247 -362.3686 -684.10988 -289.96069 -113.03524 -516.60247 0 698800 -516.60255 -516.60255 0.78865631 1.6001266 0.1686485 0.59719384 -516.60255 0 698900 -516.60255 -516.60255 0.4074307 0.39735634 0.12852105 0.69641471 -516.60255 0 699000 -516.60255 -516.60255 -0.12752897 -0.36860793 0.19178872 -0.20576769 -516.60255 0 699100 -516.60255 -516.60255 -0.063949153 0.030014715 -0.14863289 -0.073229287 -516.60255 0 699200 -516.60255 -516.60255 -3.7980592e-05 -0.00014755527 -2.762582e-05 6.1239315e-05 -516.60255 0 699281 -516.60255 -516.60255 1.1427305e-05 2.3200992e-05 1.9616814e-05 -8.5358907e-06 -516.60255 0 Loop time of 0.275417 on 1 procs for 562 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.602467218 -516.602549052 -516.602549052 Force two-norm initial, final = 0.597814 4.3318e-08 Force max component initial, final = 0.543815 1.84432e-08 Final line search alpha, max atom move = 1 1.84432e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22669 | 0.22669 | 0.22669 | 0.0 | 82.31 Neigh | 0.0034215 | 0.0034215 | 0.0034215 | 0.0 | 1.24 Comm | 0.010527 | 0.010527 | 0.010527 | 0.0 | 3.82 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.18 Other | | 0.03422 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 699281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699281 -516.63353 -516.63353 -359.62466 -616.70949 -261.46498 -200.69952 -516.63353 0 699300 -516.63365 -516.63365 2.2103059 -20.682165 15.414744 11.898339 -516.63365 0 699400 -516.63367 -516.63367 -0.75769111 1.0963696 -2.1224336 -1.2470093 -516.63367 0 699500 -516.63367 -516.63367 0.24807906 0.38840749 -0.005183047 0.36101275 -516.63367 0 699600 -516.63367 -516.63367 0.0029432065 -0.0056984004 0.00059460381 0.013933416 -516.63367 0 699700 -516.63367 -516.63367 8.0810737e-07 9.0848671e-06 1.0122254e-05 -1.6782799e-05 -516.63367 0 699785 -516.63367 -516.63367 -3.7684137e-08 -3.3485741e-08 -5.0992592e-08 -2.8574079e-08 -516.63367 0 Loop time of 0.248299 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.633533442 -516.633666564 -516.633666564 Force two-norm initial, final = 0.557453 6.9878e-11 Force max component initial, final = 0.490142 4.05202e-11 Final line search alpha, max atom move = 1 4.05202e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19857 | 0.19857 | 0.19857 | 0.0 | 79.97 Neigh | 0.0087221 | 0.0087221 | 0.0087221 | 0.0 | 3.51 Comm | 0.010036 | 0.010036 | 0.010036 | 0.0 | 4.04 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.17 Other | | 0.03048 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 699785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699785 -516.65493 -516.65493 -240.72799 -432.59936 -180.39162 -109.193 -516.65493 0 699800 -516.65497 -516.65497 -1.5875949 -1.6056247 -0.36507564 -2.7920844 -516.65497 0 699900 -516.65498 -516.65498 0.021670887 -0.043842338 -0.021544667 0.13039966 -516.65498 0 699955 -516.65498 -516.65498 0.020991743 -0.071169667 -0.10254786 0.23669276 -516.65498 0 Loop time of 0.081882 on 1 procs for 170 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.654929387 -516.654975899 -516.654975899 Force two-norm initial, final = 0.38307 0.000222436 Force max component initial, final = 0.34375 0.000188054 Final line search alpha, max atom move = 1 0.000188054 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066637 | 0.066637 | 0.066637 | 0.0 | 81.38 Neigh | 0.0020809 | 0.0020809 | 0.0020809 | 0.0 | 2.54 Comm | 0.0032997 | 0.0032997 | 0.0032997 | 0.0 | 4.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Modify | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.16 Other | | 0.0097 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 699955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699955 -516.66732 -516.66732 -123.438 -238.68638 -100.06986 -31.557747 -516.66732 0 700000 -516.66733 -516.66733 0.45363595 1.1324187 0.62735513 -0.398866 -516.66733 0 700100 -516.66733 -516.66733 0.21287504 0.05535057 0.3233629 0.25991166 -516.66733 0 700200 -516.66733 -516.66733 0.026813217 0.059158143 -0.044295068 0.065576576 -516.66733 0 700300 -516.66733 -516.66733 0.0017258827 0.0032828612 0.0009367233 0.00095806363 -516.66733 0 700345 -516.66733 -516.66733 -1.4709509e-05 -6.4917276e-06 -2.2880365e-05 -1.4756436e-05 -516.66733 0 Loop time of 0.195277 on 1 procs for 390 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 = -516.667320645 -516.667329105 -516.667329105 Force two-norm initial, final = 0.20722 1.69519e-07 Force max component initial, final = 0.18964 3.64211e-08 Final line search alpha, max atom move = 1 3.64211e-08 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16197 | 0.16197 | 0.16197 | 0.0 | 82.94 Neigh | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.24 Comm | 0.0073521 | 0.0073521 | 0.0073521 | 0.0 | 3.76 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.03 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.17 Other | | 0.02508 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 700345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700345 -516.67118 -516.67118 -36.304003 -72.197231 -30.421761 -6.2930154 -516.67118 0 700400 -516.67119 -516.67119 0.27030333 0.16336124 0.36202405 0.28552469 -516.67119 0 700500 -516.67119 -516.67119 0.026026795 0.033839426 0.067313271 -0.023072313 -516.67119 0 700600 -516.67119 -516.67119 0.051139867 0.071832728 0.044410712 0.03717616 -516.67119 0 700700 -516.67119 -516.67119 0.017630018 0.017340042 0.018072892 0.017477121 -516.67119 0 700800 -516.67119 -516.67119 8.9854876e-06 6.6239958e-06 1.0473548e-05 9.8589189e-06 -516.67119 0 700870 -516.67119 -516.67119 -7.4656331e-09 -2.121045e-08 3.8946226e-09 -5.0810716e-09 -516.67119 0 Loop time of 0.241429 on 1 procs for 525 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 = -516.671184801 -516.671185483 -516.671185483 Force two-norm initial, final = 0.0624471 2.06454e-11 Force max component initial, final = 0.057358 1.6851e-11 Final line search alpha, max atom move = 1 1.6851e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20122 | 0.20122 | 0.20122 | 0.0 | 83.35 Neigh | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.20 Comm | 0.0091081 | 0.0091081 | 0.0091081 | 0.0 | 3.77 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.19 Other | | 0.0301 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 700870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700870 -516.66651 -516.66651 44.049875 87.574909 36.907036 7.6676806 -516.66651 0 700900 -516.66651 -516.66651 0.15895396 0.549872 0.045055759 -0.11806587 -516.66651 0 701000 -516.66651 -516.66651 0.086744483 -0.14742474 0.27324311 0.13441508 -516.66651 0 701100 -516.66651 -516.66651 0.018695205 0.038505203 0.0031333963 0.014447015 -516.66651 0 701200 -516.66651 -516.66651 0.010522308 0.0063602081 0.011204595 0.01400212 -516.66651 0 701300 -516.66651 -516.66651 5.6399369e-05 -0.00012555161 0.00023969902 5.5050699e-05 -516.66651 0 701400 -516.66651 -516.66651 1.1903291e-07 1.2628081e-07 1.2745039e-07 1.0336753e-07 -516.66651 0 701500 -516.66651 -516.66651 1.06804e-08 1.1333012e-08 1.7890807e-08 2.8173832e-09 -516.66651 0 701519 -516.66651 -516.66651 -3.9083624e-09 -2.0799952e-08 3.3145462e-09 5.7603189e-09 -516.66651 0 Loop time of 0.315045 on 1 procs for 649 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 = -516.666507155 -516.666508159 -516.666508159 Force two-norm initial, final = 0.0757506 1.74563e-11 Force max component initial, final = 0.0695737 1.65244e-11 Final line search alpha, max atom move = 1 1.65244e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26164 | 0.26164 | 0.26164 | 0.0 | 83.05 Neigh | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.15 Comm | 0.011962 | 0.011962 | 0.011962 | 0.0 | 3.80 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.04 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.18 Other | | 0.04028 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 701519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701519 -516.65331 -516.65331 133.4579 256.28392 107.29411 36.795651 -516.65331 0 701600 -516.65332 -516.65332 0.032510192 -0.090123752 0.17191776 0.015736571 -516.65332 0 701700 -516.65332 -516.65332 -0.0087990165 0.12536745 -0.0095675034 -0.142197 -516.65332 0 701800 -516.65332 -516.65332 -0.0004749799 0.0016196472 -0.0088863791 0.0058417922 -516.65332 0 701900 -516.65332 -516.65332 -2.3391093e-06 -6.4337836e-07 -6.7809519e-06 4.070022e-07 -516.65332 0 702000 -516.65332 -516.65332 -9.1342377e-08 -1.7986229e-07 -1.3606617e-07 4.1901326e-08 -516.65332 0 702066 -516.65332 -516.65332 -2.0220704e-08 -1.6138973e-08 -1.0737694e-08 -3.3785446e-08 -516.65332 0 Loop time of 0.269777 on 1 procs for 547 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 = -516.653314399 -516.653324539 -516.653324539 Force two-norm initial, final = 0.222746 3.12884e-11 Force max component initial, final = 0.203609 2.68436e-11 Final line search alpha, max atom move = 1 2.68436e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2235 | 0.2235 | 0.2235 | 0.0 | 82.85 Neigh | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.21 Comm | 0.010514 | 0.010514 | 0.010514 | 0.0 | 3.90 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.19 Other | | 0.0346 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 702066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702066 -516.63104 -516.63104 253.72351 452.78236 189.23812 119.15004 -516.63104 0 702100 -516.6311 -516.6311 -1.9940106 -0.86197484 -2.2411917 -2.8788652 -516.6311 0 702200 -516.6311 -516.6311 -0.93876133 -0.94814355 -0.6308697 -1.2372707 -516.6311 0 702300 -516.6311 -516.6311 0.024035359 0.042946201 0.099597472 -0.070437597 -516.6311 0 702400 -516.6311 -516.6311 0.00025452859 -0.00043240129 0.00081952698 0.00037646007 -516.6311 0 702500 -516.6311 -516.6311 -1.133752e-05 -3.285556e-05 1.426327e-05 -1.5420269e-05 -516.6311 0 702600 -516.6311 -516.6311 1.1488067e-08 7.9464746e-08 -1.7756593e-08 -2.7243952e-08 -516.6311 0 702682 -516.6311 -516.6311 -3.3701366e-09 -3.1118459e-09 -3.452353e-09 -3.5462109e-09 -516.6311 0 Loop time of 0.2974 on 1 procs for 616 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 = -516.631044705 -516.631098322 -516.631098322 Force two-norm initial, final = 0.40199 5.93798e-12 Force max component initial, final = 0.359745 2.81795e-12 Final line search alpha, max atom move = 1 2.81795e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24227 | 0.24227 | 0.24227 | 0.0 | 81.46 Neigh | 0.0053997 | 0.0053997 | 0.0053997 | 0.0 | 1.82 Comm | 0.011856 | 0.011856 | 0.011856 | 0.0 | 3.99 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.18 Other | | 0.03723 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 702682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702682 -516.59893 -516.59893 360.52571 623.95509 265.79671 191.82534 -516.59893 0 702700 -516.59905 -516.59905 26.779665 61.133711 4.0921357 15.113148 -516.59905 0 702800 -516.59906 -516.59906 0.23042771 0.12320858 0.32255841 0.24551614 -516.59906 0 702900 -516.59906 -516.59906 0.001955056 0.037009497 -0.061660469 0.03051614 -516.59906 0 703000 -516.59906 -516.59906 -0.0047259498 -0.0077370685 -8.3222182e-05 -0.0063575586 -516.59906 0 703100 -516.59906 -516.59906 7.1670389e-09 -3.9840073e-07 -2.1359262e-07 6.3349447e-07 -516.59906 0 703182 -516.59906 -516.59906 -8.5463304e-08 -8.3105358e-08 5.7872874e-09 -1.7907184e-07 -516.59906 0 Loop time of 0.265571 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 = -516.598928724 -516.599058561 -516.599058561 Force two-norm initial, final = 0.561581 1.57906e-10 Force max component initial, final = 0.495813 1.42324e-10 Final line search alpha, max atom move = 1 1.42324e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21105 | 0.21105 | 0.21105 | 0.0 | 79.47 Neigh | 0.009722 | 0.009722 | 0.009722 | 0.0 | 3.66 Comm | 0.01066 | 0.01066 | 0.01066 | 0.0 | 4.01 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.18 Other | | 0.03359 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 703182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703182 -516.55984 -516.55984 351.90531 681.41442 287.7591 86.542429 -516.55984 0 703200 -516.55991 -516.55991 -3.1041271 -2.3111311 -4.1646774 -2.8365727 -516.55991 0 703300 -516.55991 -516.55991 -0.014062238 -0.45379836 0.30178041 0.10983123 -516.55991 0 703334 -516.55991 -516.55991 0.10506049 0.22317647 0.03786395 0.054141056 -516.55991 0 Loop time of 0.079844 on 1 procs for 152 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.559837754 -516.559909861 -516.559909861 Force two-norm initial, final = 0.592078 0.0002288 Force max component initial, final = 0.541578 0.000177374 Final line search alpha, max atom move = 1 0.000177374 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062704 | 0.062704 | 0.062704 | 0.0 | 78.53 Neigh | 0.0040452 | 0.0040452 | 0.0040452 | 0.0 | 5.07 Comm | 0.0031867 | 0.0031867 | 0.0031867 | 0.0 | 3.99 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.04 Modify | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.15 Other | | 0.009755 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703334 -516.5207 -516.5207 252.59466 683.69804 250.70388 -176.61794 -516.5207 0 703400 -516.52089 -516.52089 2.6618326 1.3175119 3.1715786 3.4964073 -516.52089 0 703500 -516.5209 -516.5209 0.013717203 0.122237 0.37150131 -0.45258669 -516.5209 0 703600 -516.5209 -516.5209 0.0005775586 0.0124035 -0.0078530474 -0.0028177768 -516.5209 0 703658 -516.5209 -516.5209 -0.0054593514 -0.0048629155 -0.0070907281 -0.0044244105 -516.5209 0 Loop time of 0.174464 on 1 procs for 324 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 = -516.520701955 -516.520897829 -516.520897829 Force two-norm initial, final = 0.597823 7.7535e-06 Force max component initial, final = 0.543496 5.6372e-06 Final line search alpha, max atom move = 1 5.6372e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14221 | 0.14221 | 0.14221 | 0.0 | 81.51 Neigh | 0.0038257 | 0.0038257 | 0.0038257 | 0.0 | 2.19 Comm | 0.0066226 | 0.0066226 | 0.0066226 | 0.0 | 3.80 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.17 Other | | 0.02146 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 703658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703658 -516.49157 -516.49157 148.16869 724.62523 196.64596 -476.76513 -516.49157 0 703700 -516.49263 -516.49263 -11.447556 1.8304198 -7.3915916 -28.781497 -516.49263 0 703800 -516.4927 -516.4927 -0.79353327 -1.2756969 -0.35481059 -0.75009229 -516.4927 0 703900 -516.4927 -516.4927 0.68886231 2.8751044 -0.93780034 0.12928286 -516.4927 0 703963 -516.4927 -516.4927 -0.014665355 0.016810186 -0.070329939 0.0095236873 -516.4927 0 Loop time of 0.211152 on 1 procs for 305 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 = -516.491573223 -516.492702215 -516.492702215 Force two-norm initial, final = 0.718011 0.000116715 Force max component initial, final = 0.576092 5.59119e-05 Final line search alpha, max atom move = 1 5.59119e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15301 | 0.15301 | 0.15301 | 0.0 | 72.46 Neigh | 0.024077 | 0.024077 | 0.024077 | 0.0 | 11.40 Comm | 0.0090756 | 0.0090756 | 0.0090756 | 0.0 | 4.30 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.03 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.16 Other | | 0.0246 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703963 -516.48414 -516.48414 80.553386 887.57162 130.50223 -776.4137 -516.48414 0 704000 -516.48736 -516.48736 -26.870036 -57.833744 -13.54401 -9.2323549 -516.48736 0 704100 -516.48767 -516.48767 5.9570156 -1.2980674 2.1071357 17.061979 -516.48767 0 704200 -516.48768 -516.48768 0.98132011 1.8859632 -0.95887919 2.0168763 -516.48768 0 704300 -516.48768 -516.48768 -0.067881356 -0.24938868 -0.10291791 0.14866252 -516.48768 0 704400 -516.48768 -516.48768 -0.054715991 -0.089385441 -0.042040617 -0.032721915 -516.48768 0 704500 -516.48768 -516.48768 -0.0086595279 -0.00060337235 -0.012282644 -0.013092567 -516.48768 0 704600 -516.48768 -516.48768 0.00066240216 0.0004451659 0.0013309383 0.00021110225 -516.48768 0 704700 -516.48768 -516.48768 -6.9366377e-06 5.1620854e-06 9.729071e-06 -3.5701069e-05 -516.48768 0 704708 -516.48768 -516.48768 -2.6788553e-05 -2.5573221e-05 -2.7869894e-05 -2.6922545e-05 -516.48768 0 Loop time of 0.381616 on 1 procs for 745 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.484139245 -516.487679164 -516.487679164 Force two-norm initial, final = 0.964002 5.33623e-08 Force max component initial, final = 0.705612 2.21521e-08 Final line search alpha, max atom move = 1 2.21521e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30047 | 0.30047 | 0.30047 | 0.0 | 78.74 Neigh | 0.023416 | 0.023416 | 0.023416 | 0.0 | 6.14 Comm | 0.014798 | 0.014798 | 0.014798 | 0.0 | 3.88 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.04 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.16 Other | | 0.04218 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 704708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704708 -516.50843 -516.50843 -23.739821 1068.8924 20.375645 -1160.4875 -516.50843 0 704800 -516.51745 -516.51745 -38.323625 -10.190673 -57.231471 -47.548732 -516.51745 0 704900 -516.51773 -516.51773 6.7182493 11.304131 5.4194162 3.4312008 -516.51773 0 705000 -516.51774 -516.51774 -2.2791041 0.17064581 -2.239475 -4.7684831 -516.51774 0 705100 -516.51774 -516.51774 0.026698368 0.0044652957 -0.038569995 0.1141998 -516.51774 0 705200 -516.51774 -516.51774 -0.026226914 -0.17609858 0.032104578 0.065313254 -516.51774 0 705300 -516.51774 -516.51774 0.11619746 0.017558431 0.11817157 0.21286239 -516.51774 0 705400 -516.51774 -516.51774 0.004469722 -0.02121899 0.037724748 -0.003096592 -516.51774 0 705500 -516.51774 -516.51774 0.00059930488 -0.00093020781 -0.00076300444 0.0034911269 -516.51774 0 705568 -516.51774 -516.51774 -3.903067e-05 2.6842355e-05 -8.1539746e-05 -6.2394619e-05 -516.51774 0 Loop time of 0.463619 on 1 procs for 860 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.508429201 -516.517742733 -516.517742733 Force two-norm initial, final = 1.28868 2.657e-07 Force max component initial, final = 0.922358 6.47798e-08 Final line search alpha, max atom move = 1 6.47798e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35866 | 0.35866 | 0.35866 | 0.0 | 77.36 Neigh | 0.029714 | 0.029714 | 0.029714 | 0.0 | 6.41 Comm | 0.018861 | 0.018861 | 0.018861 | 0.0 | 4.07 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.17 Other | | 0.05546 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705568 -516.58115 -516.58115 -267.05545 741.31619 -29.089573 -1513.393 -516.58115 0 705600 -516.59265 -516.59265 -7.6115597 104.50925 -47.565738 -79.77819 -516.59265 0 705700 -516.59466 -516.59466 7.443966 13.56847 -3.8650146 12.628443 -516.59466 0 705800 -516.59471 -516.59471 -3.5099353 -4.0792988 -5.7288999 -0.72160709 -516.59471 0 705900 -516.59471 -516.59471 -0.041180265 -0.30475107 1.1129943 -0.93178404 -516.59471 0 706000 -516.59471 -516.59471 -0.4893747 -0.2247381 -0.35960031 -0.88378569 -516.59471 0 706100 -516.59471 -516.59471 -0.13881597 -0.24318098 0.21588231 -0.38914924 -516.59471 0 706200 -516.59471 -516.59471 -0.049808989 -0.062518288 -0.015394955 -0.071513722 -516.59471 0 706289 -516.59471 -516.59471 -0.013714088 4.5582052e-05 -0.021949533 -0.019238313 -516.59471 0 Loop time of 0.356803 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.581149146 -516.594712551 -516.594712551 Force two-norm initial, final = 1.39481 2.50094e-05 Force max component initial, final = 1.20219 1.7426e-05 Final line search alpha, max atom move = 1 1.7426e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2728 | 0.2728 | 0.2728 | 0.0 | 76.46 Neigh | 0.027964 | 0.027964 | 0.027964 | 0.0 | 7.84 Comm | 0.014905 | 0.014905 | 0.014905 | 0.0 | 4.18 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.04 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.17 Other | | 0.04039 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 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 : 706289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706289 -516.69765 -516.69765 -310.65139 431.02052 73.260268 -1436.2349 -516.69765 0 706300 -516.70495 -516.70495 227.44581 -264.83343 48.007454 899.16341 -516.70495 0 706400 -516.70747 -516.70747 26.24362 24.869793 53.334164 0.52690418 -516.70747 0 706500 -516.70748 -516.70748 1.0682786 0.63882998 0.77840998 1.7875958 -516.70748 0 706600 -516.70748 -516.70748 -0.15313332 -0.23248122 -0.44535274 0.218434 -516.70748 0 706700 -516.70748 -516.70748 0.0077074146 -0.069101803 0.2204713 -0.12824725 -516.70748 0 706800 -516.70748 -516.70748 0.0039015361 0.0048311373 0.0048580571 0.0020154139 -516.70748 0 706900 -516.70748 -516.70748 1.7776629e-05 -0.00019669313 0.00014977742 0.0001002456 -516.70748 0 707000 -516.70748 -516.70748 -6.3865235e-07 -6.6960344e-07 -6.2957156e-07 -6.1678205e-07 -516.70748 0 707100 -516.70748 -516.70748 -3.5400683e-09 -6.6374763e-09 1.9409851e-10 -4.1768272e-09 -516.70748 0 707125 -516.70748 -516.70748 1.1705969e-09 1.4700387e-09 7.3525945e-10 1.3064927e-09 -516.70748 0 Loop time of 0.37957 on 1 procs for 836 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.697647829 -516.70747903 -516.70747903 Force two-norm initial, final = 1.25042 1.05364e-11 Force max component initial, final = 1.14015 2.82945e-12 Final line search alpha, max atom move = 1 2.82945e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30312 | 0.30312 | 0.30312 | 0.0 | 79.86 Neigh | 0.015936 | 0.015936 | 0.015936 | 0.0 | 4.20 Comm | 0.015189 | 0.015189 | 0.015189 | 0.0 | 4.00 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.17 Other | | 0.04454 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 707125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707125 -516.83137 -516.83137 -404.3295 -22.827492 166.38656 -1356.5476 -516.83137 0 707200 -516.83898 -516.83898 -0.74111234 6.2144257 -16.094084 7.6563215 -516.83898 0 707300 -516.8391 -516.8391 -17.105633 -26.009852 -11.885883 -13.421163 -516.8391 0 707400 -516.83911 -516.83911 1.9928487 1.4225484 1.3162767 3.2397212 -516.83911 0 707500 -516.83911 -516.83911 -0.73281556 -0.73988263 -0.74988842 -0.70867564 -516.83911 0 707600 -516.83911 -516.83911 -0.0043781977 -0.0041381152 0.0029265222 -0.011923 -516.83911 0 707700 -516.83911 -516.83911 -0.00018681499 -0.00025403447 -0.00018759423 -0.00011881626 -516.83911 0 707800 -516.83911 -516.83911 -2.0314336e-07 -2.413929e-07 -3.2672026e-07 -4.1316929e-08 -516.83911 0 707814 -516.83911 -516.83911 4.775784e-08 -2.777128e-07 1.7736627e-07 2.4362005e-07 -516.83911 0 Loop time of 0.322365 on 1 procs for 689 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 = -516.831374431 -516.839107485 -516.839107485 Force two-norm initial, final = 1.1436 3.77605e-10 Force max component initial, final = 1.0764 2.20271e-10 Final line search alpha, max atom move = 1 2.20271e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24867 | 0.24867 | 0.24867 | 0.0 | 77.14 Neigh | 0.0234 | 0.0234 | 0.0234 | 0.0 | 7.26 Comm | 0.013514 | 0.013514 | 0.013514 | 0.0 | 4.19 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.15 Other | | 0.0362 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 707814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707814 -516.96879 -516.96879 -454.59647 -390.47705 242.52478 -1215.8371 -516.96879 0 707900 -516.97428 -516.97428 8.3749333 11.226722 12.407666 1.4904111 -516.97428 0 708000 -516.9743 -516.9743 -0.69082493 -0.05413862 -1.9418604 -0.07647578 -516.9743 0 708100 -516.9743 -516.9743 0.081554687 0.14299887 0.0031789168 0.098486274 -516.9743 0 708200 -516.9743 -516.9743 -0.014995159 -0.076379389 -0.057314008 0.08870792 -516.9743 0 708300 -516.9743 -516.9743 -0.00042099255 -0.00011218637 -0.00041264048 -0.00073815081 -516.9743 0 708339 -516.9743 -516.9743 0.0025647714 0.0033688224 0.0023420421 0.0019834496 -516.9743 0 Loop time of 0.246589 on 1 procs for 525 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 = -516.968788953 -516.974298656 -516.974298656 Force two-norm initial, final = 1.08167 3.65899e-06 Force max component initial, final = 0.964362 2.67145e-06 Final line search alpha, max atom move = 1 2.67145e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18949 | 0.18949 | 0.18949 | 0.0 | 76.84 Neigh | 0.018689 | 0.018689 | 0.018689 | 0.0 | 7.58 Comm | 0.010315 | 0.010315 | 0.010315 | 0.0 | 4.18 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.15 Other | | 0.02766 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9397 Ave neighs/atom = 81.0086 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 : 708339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708339 -517.0889 -517.0889 -436.65207 -622.81014 303.9146 -991.06068 -517.0889 0 708400 -517.09216 -517.09216 -20.040736 -20.792458 -25.621316 -13.708435 -517.09216 0 708500 -517.09222 -517.09222 1.6223937 5.5969726 -3.341228 2.6114365 -517.09222 0 708600 -517.09222 -517.09222 0.44423875 1.1271885 -0.00014595859 0.20567371 -517.09222 0 708700 -517.09222 -517.09222 -0.029738553 -0.071945872 -0.044136774 0.026866988 -517.09222 0 708800 -517.09222 -517.09222 0.011612761 0.014070616 0.015919014 0.0048486537 -517.09222 0 708900 -517.09222 -517.09222 0.0010251293 -0.00012329931 -0.00023021104 0.0034288984 -517.09222 0 709000 -517.09222 -517.09222 0.00026513816 0.00033634571 2.5681829e-05 0.00043338694 -517.09222 0 709100 -517.09222 -517.09222 -1.9591477e-07 -1.9592366e-07 -1.8036993e-07 -2.1145071e-07 -517.09222 0 709176 -517.09222 -517.09222 -1.6072772e-08 -1.1043659e-08 -1.5114418e-08 -2.2060238e-08 -517.09222 0 Loop time of 0.383267 on 1 procs for 837 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.088896168 -517.092222775 -517.092222775 Force two-norm initial, final = 0.994757 2.44469e-11 Force max component initial, final = 0.785824 1.74925e-11 Final line search alpha, max atom move = 1 1.74925e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30441 | 0.30441 | 0.30441 | 0.0 | 79.43 Neigh | 0.017935 | 0.017935 | 0.017935 | 0.0 | 4.68 Comm | 0.01554 | 0.01554 | 0.01554 | 0.0 | 4.05 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.16 Other | | 0.04466 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 709176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709176 -517.17239 -517.17239 -450.55104 -958.20448 373.07591 -766.52454 -517.17239 0 709200 -517.17416 -517.17416 -89.192316 -65.428284 -110.81134 -91.337324 -517.17416 0 709300 -517.17434 -517.17434 -0.41701576 1.1230902 -0.71513214 -1.6590054 -517.17434 0 709400 -517.17434 -517.17434 0.47665734 0.7593003 2.3452535 -1.6745818 -517.17434 0 709500 -517.17434 -517.17434 -0.74089436 -0.94901828 -0.2693549 -1.0043099 -517.17434 0 709600 -517.17434 -517.17434 -0.0076245149 -0.013472658 0.010667531 -0.020068417 -517.17434 0 709700 -517.17434 -517.17434 -0.0002622972 -0.00031428999 -0.00015645483 -0.00031614677 -517.17434 0 709800 -517.17434 -517.17434 -2.0929972e-05 -0.00017964911 7.8127659e-05 3.8731535e-05 -517.17434 0 709900 -517.17434 -517.17434 -5.1836613e-07 7.6704763e-06 -8.9925788e-06 -2.3299583e-07 -517.17434 0 709909 -517.17434 -517.17434 2.7739822e-06 2.2127402e-06 2.1215714e-06 3.987635e-06 -517.17434 0 Loop time of 0.326013 on 1 procs for 733 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 = -517.172391279 -517.174341339 -517.174341339 Force two-norm initial, final = 1.03649 4.1794e-09 Force max component initial, final = 0.759581 3.16092e-09 Final line search alpha, max atom move = 1 3.16092e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26414 | 0.26414 | 0.26414 | 0.0 | 81.02 Neigh | 0.011101 | 0.011101 | 0.011101 | 0.0 | 3.41 Comm | 0.012442 | 0.012442 | 0.012442 | 0.0 | 3.82 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.04 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.16 Other | | 0.03768 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 709909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709909 -517.20845 -517.20845 -286.77966 -934.60347 481.84217 -407.57768 -517.20845 0 710000 -517.2091 -517.2091 1.3498531 -15.680431 8.077054 11.652936 -517.2091 0 710100 -517.20911 -517.20911 0.69571042 1.6392665 0.10264435 0.34522046 -517.20911 0 710200 -517.20911 -517.20911 0.09402913 0.15337892 -0.054169186 0.18287766 -517.20911 0 710251 -517.20911 -517.20911 -0.043926833 -0.064638917 -0.066953629 -0.00018795134 -517.20911 0 Loop time of 0.162426 on 1 procs for 342 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 = -517.208446271 -517.209107163 -517.209107163 Force two-norm initial, final = 0.899622 0.000108302 Force max component initial, final = 0.7407 5.30386e-05 Final line search alpha, max atom move = 1 5.30386e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13013 | 0.13013 | 0.13013 | 0.0 | 80.11 Neigh | 0.0082748 | 0.0082748 | 0.0082748 | 0.0 | 5.09 Comm | 0.0061808 | 0.0061808 | 0.0061808 | 0.0 | 3.81 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.16 Other | | 0.01754 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 710251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710251 -517.19771 -517.19771 117.21053 -449.65032 675.00862 126.27329 -517.19771 0 710300 -517.19788 -517.19788 9.9421965 5.1760176 22.646784 2.0037876 -517.19788 0 710400 -517.19788 -517.19788 0.18337891 0.56548506 -0.26426828 0.24891996 -517.19788 0 710500 -517.19788 -517.19788 0.29239955 0.77173555 0.093052946 0.01241014 -517.19788 0 710600 -517.19788 -517.19788 0.040096721 0.022676155 0.11303816 -0.015424152 -517.19788 0 710700 -517.19788 -517.19788 0.00010321401 0.00065874882 -0.00018951407 -0.00015959273 -517.19788 0 710800 -517.19788 -517.19788 6.271857e-06 1.9564246e-05 -1.2424762e-05 1.1676088e-05 -517.19788 0 710900 -517.19788 -517.19788 -8.0262124e-09 -8.8451248e-09 -1.4326409e-08 -9.0710338e-10 -517.19788 0 710985 -517.19788 -517.19788 -5.5680738e-11 -5.1157703e-09 8.5548659e-09 -3.6061378e-09 -517.19788 0 Loop time of 0.338861 on 1 procs for 734 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 = -517.197707763 -517.197881314 -517.197881314 Force two-norm initial, final = 0.651522 9.02825e-12 Force max component initial, final = 0.534884 6.77747e-12 Final line search alpha, max atom move = 1 6.77747e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28361 | 0.28361 | 0.28361 | 0.0 | 83.70 Neigh | 0.0044317 | 0.0044317 | 0.0044317 | 0.0 | 1.31 Comm | 0.011986 | 0.011986 | 0.011986 | 0.0 | 3.54 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.16 Other | | 0.0382 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 710985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710985 -517.14537 -517.14537 365.42539 -272.03275 766.18129 602.12764 -517.14537 0 711000 -517.14622 -517.14622 64.100128 68.80361 45.4852 78.011572 -517.14622 0 711100 -517.14638 -517.14638 11.720233 1.5207554 18.423503 15.216442 -517.14638 0 711200 -517.14639 -517.14639 0.090622872 0.071889207 -0.081744092 0.2817235 -517.14639 0 711300 -517.14639 -517.14639 0.024911696 0.023672769 0.13287944 -0.081817119 -517.14639 0 711400 -517.14639 -517.14639 0.00013573745 0.00082789825 0.00029665683 -0.00071734272 -517.14639 0 711500 -517.14639 -517.14639 2.3209677e-05 1.5390497e-05 2.9820418e-05 2.4418115e-05 -517.14639 0 711600 -517.14639 -517.14639 1.8860642e-06 4.0078393e-06 -2.6447379e-07 1.9148271e-06 -517.14639 0 711665 -517.14639 -517.14639 -1.5968489e-08 -3.9206387e-09 4.2105926e-09 -4.8195422e-08 -517.14639 0 Loop time of 0.291343 on 1 procs for 680 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.1453685 -517.146387243 -517.146387243 Force two-norm initial, final = 0.814248 4.2671e-11 Force max component initial, final = 0.607167 3.81945e-11 Final line search alpha, max atom move = 1 3.81945e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23141 | 0.23141 | 0.23141 | 0.0 | 79.43 Neigh | 0.011226 | 0.011226 | 0.011226 | 0.0 | 3.85 Comm | 0.012274 | 0.012274 | 0.012274 | 0.0 | 4.21 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.04 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.18 Other | | 0.0358 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 711665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711665 -517.06082 -517.06082 535.35475 -138.41697 791.65657 952.82466 -517.06082 0 711700 -517.06304 -517.06304 -38.784404 12.284204 -80.752675 -47.884741 -517.06304 0 711800 -517.06324 -517.06324 1.6140779 -2.2179202 6.300313 0.75984092 -517.06324 0 711900 -517.06324 -517.06324 0.14459074 0.022961552 0.15987099 0.25093968 -517.06324 0 711994 -517.06324 -517.06324 0.01744335 -0.010317435 0.097454068 -0.034806583 -517.06324 0 Loop time of 0.154055 on 1 procs for 329 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 = -517.060824956 -517.063237373 -517.063237373 Force two-norm initial, final = 1.01308 8.2618e-05 Force max component initial, final = 0.755213 7.72472e-05 Final line search alpha, max atom move = 1 7.72472e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11391 | 0.11391 | 0.11391 | 0.0 | 73.94 Neigh | 0.015606 | 0.015606 | 0.015606 | 0.0 | 10.13 Comm | 0.0068371 | 0.0068371 | 0.0068371 | 0.0 | 4.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.03 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.16 Other | | 0.01741 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9395 ave 9395 max 9395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9395 Ave neighs/atom = 80.9914 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 : 711994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711994 -516.95796 -516.95796 623.14379 -25.786792 704.07369 1191.1445 -516.95796 0 712000 -516.96058 -516.96058 7.7888514 -398.93752 119.86207 302.442 -516.96058 0 712100 -516.96185 -516.96185 -4.1662495 2.2524836 -16.258763 1.5075313 -516.96185 0 712200 -516.96187 -516.96187 2.5054816 4.2111622 5.9354712 -2.6301886 -516.96187 0 712300 -516.96187 -516.96187 2.6369204 2.5198244 4.0306154 1.3603214 -516.96187 0 712400 -516.96187 -516.96187 -0.066227659 -0.0065830785 -0.077704099 -0.1143958 -516.96187 0 712500 -516.96187 -516.96187 -0.013983017 -0.10894293 0.0050847002 0.06190918 -516.96187 0 712600 -516.96187 -516.96187 -0.00051949575 -0.0010729567 -0.0023631288 0.0018775983 -516.96187 0 712700 -516.96187 -516.96187 -4.9818164e-05 -4.8018837e-05 -6.0648637e-05 -4.0787017e-05 -516.96187 0 712800 -516.96187 -516.96187 1.0635417e-08 -1.6662272e-08 1.2802781e-08 3.5765742e-08 -516.96187 0 712878 -516.96187 -516.96187 3.1420342e-09 6.7761129e-09 8.9286328e-10 1.7571265e-09 -516.96187 0 Loop time of 0.389652 on 1 procs for 884 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.957959424 -516.961873021 -516.961873021 Force two-norm initial, final = 1.13269 7.1548e-12 Force max component initial, final = 0.944368 5.37468e-12 Final line search alpha, max atom move = 1 5.37468e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30067 | 0.30067 | 0.30067 | 0.0 | 77.16 Neigh | 0.024985 | 0.024985 | 0.024985 | 0.0 | 6.41 Comm | 0.016754 | 0.016754 | 0.016754 | 0.0 | 4.30 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.17 Other | | 0.04646 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712878 -516.85423 -516.85423 739.45382 213.40157 595.94743 1409.0125 -516.85423 0 712900 -516.85954 -516.85954 -89.346415 211.88745 -260.86568 -219.06102 -516.85954 0 713000 -516.86019 -516.86019 4.0800013 2.4338904 3.8965203 5.9095933 -516.86019 0 713100 -516.8602 -516.8602 -1.2829776 -5.427119 -0.38756148 1.9657478 -516.8602 0 713200 -516.8602 -516.8602 0.017761947 -0.0048399834 0.019828288 0.038297536 -516.8602 0 713300 -516.8602 -516.8602 0.030736758 0.024664483 0.044370946 0.023174844 -516.8602 0 713400 -516.8602 -516.8602 -0.00030272066 -0.00034645571 -0.00064328006 8.1573775e-05 -516.8602 0 713500 -516.8602 -516.8602 9.4720024e-07 1.2174406e-06 2.7780882e-06 -1.1539281e-06 -516.8602 0 713581 -516.8602 -516.8602 -8.9072664e-09 -1.5364042e-08 -1.2441157e-08 1.0833996e-09 -516.8602 0 Loop time of 0.31952 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 = -516.854226197 -516.86019963 -516.86019963 Force two-norm initial, final = 1.27054 2.53108e-11 Force max component initial, final = 1.11749 1.21905e-11 Final line search alpha, max atom move = 1 1.21905e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24351 | 0.24351 | 0.24351 | 0.0 | 76.21 Neigh | 0.02296 | 0.02296 | 0.02296 | 0.0 | 7.19 Comm | 0.01406 | 0.01406 | 0.01406 | 0.0 | 4.40 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.17 Other | | 0.03836 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 713581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713581 -516.76922 -516.76922 926.83017 625.92588 504.37116 1650.1935 -516.76922 0 713600 -516.77749 -516.77749 -69.415576 -1.5839949 22.320636 -228.98337 -516.77749 0 713700 -516.77877 -516.77877 -2.2822341 -12.535956 7.6528842 -1.9636305 -516.77877 0 713800 -516.77884 -516.77884 0.17456805 0.38402761 -0.030183818 0.16986036 -516.77884 0 713900 -516.77884 -516.77884 -1.5115767 -1.3252228 -3.0379814 -0.171526 -516.77884 0 714000 -516.77884 -516.77884 0.063529683 0.15966169 0.059346957 -0.028419596 -516.77884 0 714090 -516.77884 -516.77884 -0.083957012 0.03372492 -0.2767699 -0.0088260522 -516.77884 0 Loop time of 0.234262 on 1 procs for 509 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 = -516.769217504 -516.778836989 -516.778836989 Force two-norm initial, final = 1.51084 0.000223171 Force max component initial, final = 1.30938 0.000219771 Final line search alpha, max atom move = 1 0.000219771 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17723 | 0.17723 | 0.17723 | 0.0 | 75.66 Neigh | 0.019391 | 0.019391 | 0.019391 | 0.0 | 8.28 Comm | 0.010221 | 0.010221 | 0.010221 | 0.0 | 4.36 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.17 Other | | 0.02695 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 714090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714090 -516.72584 -516.72584 937.2802 849.33906 408.03908 1554.4625 -516.72584 0 714100 -516.73269 -516.73269 647.76867 237.90963 860.82455 844.57183 -516.73269 0 714200 -516.73515 -516.73515 -14.958208 75.804722 -87.332958 -33.346388 -516.73515 0 714300 -516.73516 -516.73516 2.0504042 0.54576063 1.9677459 3.6377061 -516.73516 0 714400 -516.73516 -516.73516 -0.73864685 -0.59494512 -1.7639405 0.14294507 -516.73516 0 714500 -516.73516 -516.73516 0.0057351616 0.35670847 -0.079066315 -0.26043667 -516.73516 0 714600 -516.73516 -516.73516 -0.00018254271 -9.547892e-05 0.00032093113 -0.00077308033 -516.73516 0 714678 -516.73516 -516.73516 -5.1573796e-05 -2.4490426e-05 -0.00011424657 -1.5984396e-05 -516.73516 0 Loop time of 0.258705 on 1 procs for 588 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 = -516.725837439 -516.735162191 -516.735162191 Force two-norm initial, final = 1.49269 9.88691e-08 Force max component initial, final = 1.23427 9.07878e-08 Final line search alpha, max atom move = 1 9.07878e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20177 | 0.20177 | 0.20177 | 0.0 | 77.99 Neigh | 0.014289 | 0.014289 | 0.014289 | 0.0 | 5.52 Comm | 0.011026 | 0.011026 | 0.011026 | 0.0 | 4.26 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.17 Other | | 0.0311 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714678 -516.71596 -516.71596 506.6187 474.21781 232.50605 813.13224 -516.71596 0 714700 -516.71814 -516.71814 -73.185788 -112.49874 -98.75272 -8.3059069 -516.71814 0 714800 -516.71854 -516.71854 -1.1877143 -1.376576 -2.17022 -0.016347034 -516.71854 0 714900 -516.71854 -516.71854 0.93003008 3.1789003 -0.93171332 0.54290331 -516.71854 0 715000 -516.71855 -516.71855 0.01312951 0.02977423 0.0029590768 0.0066552225 -516.71855 0 715100 -516.71855 -516.71855 0.0018533752 0.00089934323 0.0026755533 0.0019852292 -516.71855 0 715200 -516.71855 -516.71855 7.2260499e-07 -1.7415347e-06 4.0980154e-06 -1.8866571e-07 -516.71855 0 715300 -516.71855 -516.71855 2.4727114e-07 -4.8570914e-09 6.4804748e-07 9.8623034e-08 -516.71855 0 715339 -516.71855 -516.71855 -7.9095642e-08 -9.6897138e-08 -5.0469944e-08 -8.9919844e-08 -516.71855 0 Loop time of 0.292057 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 = -516.715961486 -516.718545144 -516.718545144 Force two-norm initial, final = 0.794353 1.12998e-10 Force max component initial, final = 0.646114 7.70121e-11 Final line search alpha, max atom move = 1 7.70121e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22558 | 0.22558 | 0.22558 | 0.0 | 77.24 Neigh | 0.015838 | 0.015838 | 0.015838 | 0.0 | 5.42 Comm | 0.012838 | 0.012838 | 0.012838 | 0.0 | 4.40 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.04 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.18 Other | | 0.03717 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 715339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715339 -516.71909 -516.71909 -1.1513439 -25.46896 -13.982417 35.997345 -516.71909 0 715400 -516.71909 -516.71909 -0.25371126 -2.1521219 0.74626773 0.64472034 -516.71909 0 715500 -516.71909 -516.71909 -0.13971801 -0.48311893 -0.045806422 0.10977132 -516.71909 0 715600 -516.71909 -516.71909 -0.004506801 -0.025176469 -0.070488533 0.082144599 -516.71909 0 715642 -516.71909 -516.71909 -0.040470095 -0.080309658 0.0012363157 -0.042336942 -516.71909 0 Loop time of 0.142726 on 1 procs for 303 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 = -516.719085947 -516.719088255 -516.719088255 Force two-norm initial, final = 0.0374698 8.19548e-05 Force max component initial, final = 0.0286152 6.38407e-05 Final line search alpha, max atom move = 1 6.38407e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11581 | 0.11581 | 0.11581 | 0.0 | 81.14 Neigh | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.33 Comm | 0.0059452 | 0.0059452 | 0.0059452 | 0.0 | 4.17 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.04 Modify | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.19 Other | | 0.02016 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715642 -516.734 -516.734 -505.1767 -546.88355 -263.52342 -705.12313 -516.734 0 715700 -516.73631 -516.73631 -20.430138 -81.932589 17.802342 2.839832 -516.73631 0 715800 -516.7364 -516.7364 -5.0546637 -10.012556 1.9587151 -7.1101505 -516.7364 0 715900 -516.7364 -516.7364 0.73660952 0.19126737 0.39113024 1.627431 -516.7364 0 716000 -516.7364 -516.7364 0.010124118 -0.022525442 0.012382012 0.040515784 -516.7364 0 716100 -516.7364 -516.7364 -0.00098993263 0.0028529203 -8.7045978e-05 -0.0057356723 -516.7364 0 716200 -516.7364 -516.7364 -7.2051209e-06 -6.7342663e-06 3.7906614e-05 -5.278771e-05 -516.7364 0 716300 -516.7364 -516.7364 -7.9031777e-06 -1.2563384e-05 -7.1789516e-06 -3.9671979e-06 -516.7364 0 716400 -516.7364 -516.7364 -4.082486e-08 -6.3785059e-07 7.3125647e-07 -2.1588046e-07 -516.7364 0 716458 -516.7364 -516.7364 1.6815383e-08 4.0610347e-08 -5.513944e-09 1.5349745e-08 -516.7364 0 Loop time of 0.353901 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 = -516.733999729 -516.73640139 -516.73640139 Force two-norm initial, final = 0.766053 3.49551e-11 Force max component initial, final = 0.560519 3.22762e-11 Final line search alpha, max atom move = 1 3.22762e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27556 | 0.27556 | 0.27556 | 0.0 | 77.86 Neigh | 0.018956 | 0.018956 | 0.018956 | 0.0 | 5.36 Comm | 0.015067 | 0.015067 | 0.015067 | 0.0 | 4.26 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.17 Other | | 0.04359 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 716458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716458 -516.77122 -516.77122 -842.20764 -847.77351 -443.88808 -1234.9613 -516.77122 0 716500 -516.77825 -516.77825 40.409553 -19.838388 3.9243635 137.14268 -516.77825 0 716600 -516.77866 -516.77866 -25.050772 -14.506912 1.1592539 -61.804657 -516.77866 0 716700 -516.77866 -516.77866 3.6649936 -2.2659613 6.7994812 6.4614611 -516.77866 0 716800 -516.77866 -516.77866 -0.020784078 -0.53682223 0.52376003 -0.04929003 -516.77866 0 716900 -516.77866 -516.77866 0.071661152 0.24434129 -0.11734967 0.087991833 -516.77866 0 717000 -516.77866 -516.77866 0.1215314 0.083921214 0.084085845 0.19658714 -516.77866 0 717100 -516.77866 -516.77866 -0.019653023 -0.023131028 -0.012887148 -0.022940892 -516.77866 0 717200 -516.77866 -516.77866 -1.937087e-05 0.000265621 -0.00054571393 0.00022198032 -516.77866 0 717300 -516.77866 -516.77866 -1.1487005e-07 -7.2556095e-07 6.1482734e-07 -2.3387653e-07 -516.77866 0 717345 -516.77866 -516.77866 7.4479409e-09 1.9902615e-07 2.4690897e-07 -4.235913e-07 -516.77866 0 Loop time of 0.386945 on 1 procs for 887 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 = -516.771215543 -516.778663081 -516.778663081 Force two-norm initial, final = 1.28865 5.31554e-10 Force max component initial, final = 0.981325 3.36495e-10 Final line search alpha, max atom move = 1 3.36495e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30268 | 0.30268 | 0.30268 | 0.0 | 78.22 Neigh | 0.018899 | 0.018899 | 0.018899 | 0.0 | 4.88 Comm | 0.01672 | 0.01672 | 0.01672 | 0.0 | 4.32 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.04 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.18 Other | | 0.04783 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717345 -516.84656 -516.84656 -907.83201 -722.1643 -562.38592 -1438.9458 -516.84656 0 717400 -516.85523 -516.85523 -147.91067 -193.86262 -123.08828 -126.78111 -516.85523 0 717500 -516.8555 -516.8555 -14.731596 -9.49563 -26.041011 -8.6581459 -516.8555 0 717600 -516.85551 -516.85551 0.033263542 -0.80835719 -0.68384397 1.5919918 -516.85551 0 717700 -516.85551 -516.85551 0.0047812374 0.0052516995 0.0010093352 0.0080826776 -516.85551 0 717800 -516.85551 -516.85551 -0.0094870115 -0.009240519 -0.0083514764 -0.010869039 -516.85551 0 717900 -516.85551 -516.85551 -2.8599989e-05 -3.4609997e-05 -3.3677123e-05 -1.7512848e-05 -516.85551 0 717908 -516.85551 -516.85551 -1.3375889e-06 3.7520186e-06 2.3384628e-06 -1.0103248e-05 -516.85551 0 Loop time of 0.271695 on 1 procs for 563 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.846562493 -516.85551327 -516.85551327 Force two-norm initial, final = 1.41072 1.74256e-08 Force max component initial, final = 1.14267 8.02124e-09 Final line search alpha, max atom move = 1 8.02124e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20293 | 0.20293 | 0.20293 | 0.0 | 74.69 Neigh | 0.025275 | 0.025275 | 0.025275 | 0.0 | 9.30 Comm | 0.012207 | 0.012207 | 0.012207 | 0.0 | 4.49 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.17 Other | | 0.03074 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 717908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717908 -516.94553 -516.94553 -714.21979 -297.49114 -639.73168 -1205.4366 -516.94553 0 718000 -516.95111 -516.95111 8.5685364 -9.8226663 41.306125 -5.7778493 -516.95111 0 718100 -516.95114 -516.95114 1.0520656 -4.5045415 4.1243505 3.5363877 -516.95114 0 718200 -516.95114 -516.95114 0.16778467 0.1638957 0.3221755 0.017282817 -516.95114 0 718300 -516.95114 -516.95114 -0.0027341147 0.0073202264 -0.0046488387 -0.010873732 -516.95114 0 718400 -516.95114 -516.95114 -0.00092940473 -0.001124355 -0.00074382886 -0.00092003035 -516.95114 0 718500 -516.95114 -516.95114 -1.1265856e-05 -3.972632e-05 6.5230134e-06 -5.9426142e-07 -516.95114 0 718600 -516.95114 -516.95114 -1.9652454e-06 -5.1993938e-06 3.9945652e-06 -4.6909076e-06 -516.95114 0 718680 -516.95114 -516.95114 1.5837436e-08 2.3161749e-09 1.9297377e-08 2.5898757e-08 -516.95114 0 Loop time of 0.342247 on 1 procs for 772 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 = -516.945528291 -516.951143193 -516.951143193 Force two-norm initial, final = 1.15597 6.8495e-11 Force max component initial, final = 0.956623 2.05509e-11 Final line search alpha, max atom move = 1 2.05509e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26321 | 0.26321 | 0.26321 | 0.0 | 76.91 Neigh | 0.021755 | 0.021755 | 0.021755 | 0.0 | 6.36 Comm | 0.01496 | 0.01496 | 0.01496 | 0.0 | 4.37 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.16 Other | | 0.04166 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718680 -517.04221 -517.04221 -602.02653 -58.763709 -737.51474 -1009.8011 -517.04221 0 718700 -517.0454 -517.0454 23.631156 -9.5834835 31.419721 49.057231 -517.0454 0 718800 -517.04589 -517.04589 -100.06479 -158.64376 -136.28803 -5.2625781 -517.04589 0 718900 -517.0459 -517.0459 1.8219042 1.494535 2.2838459 1.6873318 -517.0459 0 719000 -517.0459 -517.0459 -0.053137521 0.045147883 -0.14756787 -0.056992578 -517.0459 0 719100 -517.0459 -517.0459 0.00068578453 0.00079575022 0.00065840646 0.00060319691 -517.0459 0 719200 -517.0459 -517.0459 1.4384028e-05 8.9014432e-06 1.1613626e-05 2.2637013e-05 -517.0459 0 719300 -517.0459 -517.0459 -2.9118e-07 1.7780494e-06 -1.6258717e-06 -1.0257176e-06 -517.0459 0 719400 -517.0459 -517.0459 -7.6629588e-10 -1.3112115e-08 9.8237885e-10 9.8308483e-09 -517.0459 0 719426 -517.0459 -517.0459 3.4470653e-09 7.2425744e-09 -2.2070178e-09 5.3056394e-09 -517.0459 0 Loop time of 0.347978 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.042211341 -517.045903164 -517.045903164 Force two-norm initial, final = 1.02986 8.40688e-12 Force max component initial, final = 0.801002 5.74242e-12 Final line search alpha, max atom move = 1 5.74242e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27091 | 0.27091 | 0.27091 | 0.0 | 77.85 Neigh | 0.017092 | 0.017092 | 0.017092 | 0.0 | 4.91 Comm | 0.015023 | 0.015023 | 0.015023 | 0.0 | 4.32 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.18 Other | | 0.04421 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 719426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719426 -517.12035 -517.12035 -480.25537 110.02466 -779.60273 -771.18802 -517.12035 0 719500 -517.12245 -517.12245 -5.1538081 -9.4182521 -5.8520518 -0.19112041 -517.12245 0 719600 -517.12248 -517.12248 -2.0181271 -3.0740244 -2.8427091 -0.13764776 -517.12248 0 719699 -517.12248 -517.12248 -0.067399747 -0.10483906 -0.10061596 0.0032557837 -517.12248 0 Loop time of 0.144269 on 1 procs for 273 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.120349523 -517.122482929 -517.122482929 Force two-norm initial, final = 0.898332 0.000244705 Force max component initial, final = 0.618182 8.30949e-05 Final line search alpha, max atom move = 1 8.30949e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10671 | 0.10671 | 0.10671 | 0.0 | 73.96 Neigh | 0.015358 | 0.015358 | 0.015358 | 0.0 | 10.65 Comm | 0.0061886 | 0.0061886 | 0.0061886 | 0.0 | 4.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.15 Other | | 0.01577 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 719699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719699 -517.16731 -517.16731 -313.90756 265.72255 -740.15546 -467.28978 -517.16731 0 719700 -517.16742 -517.16742 154.36833 396.48032 -39.886083 106.51075 -517.16742 0 719800 -517.16815 -517.16815 0.66262004 -12.750042 3.6097806 11.128121 -517.16815 0 719900 -517.16815 -517.16815 0.41260375 1.1024949 -0.13207517 0.26739157 -517.16815 0 720000 -517.16815 -517.16815 0.25363857 0.7219842 0.46032204 -0.42139054 -517.16815 0 720100 -517.16815 -517.16815 0.01034029 0.0078104031 -0.059055319 0.082265787 -517.16815 0 720200 -517.16815 -517.16815 -0.0071802254 0.003414152 -0.01399972 -0.010955109 -517.16815 0 720299 -517.16815 -517.16815 -0.00016626561 -5.6536312e-05 0.0019697917 -0.0024120522 -517.16815 0 Loop time of 0.294332 on 1 procs for 600 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 = -517.167314334 -517.168154682 -517.168154682 Force two-norm initial, final = 0.736058 2.68341e-06 Force max component initial, final = 0.586741 1.91201e-06 Final line search alpha, max atom move = 1 1.91201e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23825 | 0.23825 | 0.23825 | 0.0 | 80.95 Neigh | 0.010029 | 0.010029 | 0.010029 | 0.0 | 3.41 Comm | 0.011126 | 0.011126 | 0.011126 | 0.0 | 3.78 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.17 Other | | 0.03434 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 720299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720299 -517.17459 -517.17459 -86.236894 475.05528 -641.49503 -92.270933 -517.17459 0 720300 -517.17471 -517.17471 107.92 189.03683 28.081287 106.64188 -517.17471 0 720400 -517.17474 -517.17474 2.340505 1.4071935 4.1392633 1.475058 -517.17474 0 720500 -517.17474 -517.17474 0.059988429 0.08295813 0.036157843 0.060849313 -517.17474 0 720600 -517.17474 -517.17474 0.00034276463 0.00011099596 0.00029445986 0.00062283809 -517.17474 0 720700 -517.17474 -517.17474 -1.6412375e-06 2.7736917e-07 -1.8500173e-06 -3.3510645e-06 -517.17474 0 720800 -517.17474 -517.17474 -5.0017919e-08 2.0142894e-08 -6.0176743e-08 -1.1001991e-07 -517.17474 0 720887 -517.17474 -517.17474 1.4888264e-08 1.8124094e-08 9.6773834e-09 1.6863315e-08 -517.17474 0 Loop time of 0.279287 on 1 procs for 588 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 = -517.174594561 -517.174740607 -517.174740607 Force two-norm initial, final = 0.637386 2.287e-11 Force max component initial, final = 0.50844 1.43607e-11 Final line search alpha, max atom move = 1 1.43607e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23164 | 0.23164 | 0.23164 | 0.0 | 82.94 Neigh | 0.0027874 | 0.0027874 | 0.0027874 | 0.0 | 1.00 Comm | 0.010382 | 0.010382 | 0.010382 | 0.0 | 3.72 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.17 Other | | 0.03391 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 720887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720887 -517.13601 -517.13601 307.84339 970.8882 -467.59967 420.24164 -517.13601 0 720900 -517.13668 -517.13668 -27.794378 -12.479446 -35.423688 -35.480001 -517.13668 0 721000 -517.1368 -517.1368 2.4266466 3.4282868 1.7936776 2.0579753 -517.1368 0 721100 -517.1368 -517.1368 0.47032597 0.47919553 -0.16637595 1.0981583 -517.1368 0 721200 -517.1368 -517.1368 0.010672413 -0.0082749144 0.015432063 0.024860089 -517.1368 0 721300 -517.1368 -517.1368 6.1534828e-06 -6.1697581e-05 -5.8572165e-05 0.00013873019 -517.1368 0 721400 -517.1368 -517.1368 3.4481715e-08 3.2700209e-07 -4.2209804e-07 1.985411e-07 -517.1368 0 721497 -517.1368 -517.1368 -2.702128e-08 -6.6378959e-08 -2.3234476e-08 8.5495944e-09 -517.1368 0 Loop time of 0.264859 on 1 procs for 610 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.136010134 -517.136800287 -517.136800287 Force two-norm initial, final = 0.923743 5.63892e-11 Force max component initial, final = 0.769476 5.25987e-11 Final line search alpha, max atom move = 1 5.25987e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21343 | 0.21343 | 0.21343 | 0.0 | 80.58 Neigh | 0.0092399 | 0.0092399 | 0.0092399 | 0.0 | 3.49 Comm | 0.010451 | 0.010451 | 0.010451 | 0.0 | 3.95 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.17 Other | | 0.03122 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 721497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721497 -517.05158 -517.05158 429.66841 909.17859 -378.40911 758.23576 -517.05158 0 721500 -517.05189 -517.05189 268.39614 253.63772 94.992056 456.55865 -517.05189 0 721600 -517.05374 -517.05374 -6.6788453 -11.163614 -0.82999964 -8.0429228 -517.05374 0 721700 -517.05376 -517.05376 -0.26634339 -0.65029457 0.21528569 -0.3640213 -517.05376 0 721800 -517.05376 -517.05376 0.33799835 0.070856466 0.58103732 0.36210126 -517.05376 0 721900 -517.05376 -517.05376 0.0039829003 -0.15682048 0.084589697 0.084179485 -517.05376 0 722000 -517.05376 -517.05376 -0.0017028372 -0.0021418633 -0.00094911536 -0.002017533 -517.05376 0 722100 -517.05376 -517.05376 -3.6866254e-06 0.00036475918 -0.00015444056 -0.0002213785 -517.05376 0 722200 -517.05376 -517.05376 -3.9713475e-07 -9.7378041e-07 -6.6906008e-07 4.5143622e-07 -517.05376 0 722286 -517.05376 -517.05376 -2.6611766e-08 -1.7247284e-08 -3.266216e-08 -2.9925853e-08 -517.05376 0 Loop time of 0.358758 on 1 procs for 789 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 = -517.051583285 -517.053758848 -517.053758848 Force two-norm initial, final = 1.00633 3.81337e-11 Force max component initial, final = 0.720693 2.59048e-11 Final line search alpha, max atom move = 1 2.59048e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28422 | 0.28422 | 0.28422 | 0.0 | 79.22 Neigh | 0.016141 | 0.016141 | 0.016141 | 0.0 | 4.50 Comm | 0.014727 | 0.014727 | 0.014727 | 0.0 | 4.11 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.04 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.17 Other | | 0.04292 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 722286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722286 -516.93463 -516.93463 406.75174 554.36892 -315.44328 981.32958 -516.93463 0 722300 -516.93757 -516.93757 25.485882 299.66977 -153.33497 -69.877159 -516.93757 0 722400 -516.93827 -516.93827 -26.015059 -44.697817 -19.665983 -13.681378 -516.93827 0 722500 -516.93828 -516.93828 0.058463845 2.1335301 -1.2998811 -0.65825747 -516.93828 0 722600 -516.93828 -516.93828 0.11953054 -0.041107614 0.34660141 0.053097822 -516.93828 0 722700 -516.93828 -516.93828 -0.34619053 -0.14873367 -0.49868123 -0.39115668 -516.93828 0 722788 -516.93828 -516.93828 -0.0010913753 -0.001691593 -0.00023783196 -0.0013447009 -516.93828 0 Loop time of 0.241626 on 1 procs for 502 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 = -516.934631848 -516.938277524 -516.938277524 Force two-norm initial, final = 0.965407 3.86836e-06 Force max component initial, final = 0.778091 1.3414e-06 Final line search alpha, max atom move = 1 1.3414e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18227 | 0.18227 | 0.18227 | 0.0 | 75.43 Neigh | 0.021146 | 0.021146 | 0.021146 | 0.0 | 8.75 Comm | 0.010428 | 0.010428 | 0.010428 | 0.0 | 4.32 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.17 Other | | 0.02731 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9462 ave 9462 max 9462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9462 Ave neighs/atom = 81.569 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722788 -516.80376 -516.80376 416.78934 310.43856 -257.42806 1197.3575 -516.80376 0 722800 -516.80831 -516.80831 0.54492131 13.540573 -7.6075068 -4.2983019 -516.80831 0 722900 -516.80948 -516.80948 -19.96636 -10.179259 -19.853573 -29.866249 -516.80948 0 723000 -516.8095 -516.8095 0.14447417 -0.031734523 0.02674085 0.43841617 -516.8095 0 723100 -516.8095 -516.8095 -0.48806596 0.41168113 -1.0275808 -0.84829824 -516.8095 0 723200 -516.8095 -516.8095 0.0080942634 0.01951686 0.0030787015 0.0016872288 -516.8095 0 723300 -516.8095 -516.8095 0.00056641437 -0.00047698771 0.0013137854 0.00086244542 -516.8095 0 723400 -516.8095 -516.8095 1.5228532e-05 2.9749721e-05 -1.2024392e-05 2.7960267e-05 -516.8095 0 723500 -516.8095 -516.8095 9.4203386e-08 9.6656704e-08 1.1138557e-07 7.4567882e-08 -516.8095 0 723555 -516.8095 -516.8095 -5.6026928e-09 -1.0557659e-08 -5.0834896e-09 -1.1669296e-09 -516.8095 0 Loop time of 0.346516 on 1 procs for 767 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 = -516.803762887 -516.809499138 -516.809499138 Force two-norm initial, final = 1.054 1.70519e-11 Force max component initial, final = 0.949656 8.37559e-12 Final line search alpha, max atom move = 1 8.37559e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27428 | 0.27428 | 0.27428 | 0.0 | 79.15 Neigh | 0.015646 | 0.015646 | 0.015646 | 0.0 | 4.52 Comm | 0.014335 | 0.014335 | 0.014335 | 0.0 | 4.14 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.17 Other | | 0.04153 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 723555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723555 -516.67958 -516.67958 344.41499 -73.951879 -186.74156 1293.9384 -516.67958 0 723600 -516.68627 -516.68627 -3.7367892 65.027341 -100.94837 24.710666 -516.68627 0 723700 -516.68672 -516.68672 3.6752145 11.73774 -12.473617 11.76152 -516.68672 0 723800 -516.68672 -516.68672 2.6034969 2.1827698 4.3656047 1.2621161 -516.68672 0 723900 -516.68672 -516.68672 2.040935 2.7813019 2.037728 1.3037752 -516.68672 0 724000 -516.68672 -516.68672 -0.27501384 -0.86646663 0.071736592 -0.030311475 -516.68672 0 724100 -516.68672 -516.68672 -0.0064862845 0.0015080386 0.019604614 -0.040571506 -516.68672 0 724200 -516.68672 -516.68672 -0.0058786306 -0.023180932 0.011403612 -0.0058585723 -516.68672 0 724300 -516.68672 -516.68672 -0.00020263306 -0.00049844525 -0.00045804839 0.00034859447 -516.68672 0 724400 -516.68672 -516.68672 -2.3991107e-08 1.5646057e-07 -3.1092001e-07 8.2486113e-08 -516.68672 0 724500 -516.68672 -516.68672 -1.8106461e-08 -1.1132124e-08 -2.3085994e-08 -2.0101264e-08 -516.68672 0 724600 -516.68672 -516.68672 -1.1209841e-09 4.8531478e-11 -1.6832365e-09 -1.7282474e-09 -516.68672 0 724605 -516.68672 -516.68672 2.3931278e-09 5.8247305e-09 1.1781628e-09 1.7648991e-10 -516.68672 0 Loop time of 0.493706 on 1 procs for 1050 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 = -516.679575628 -516.686724803 -516.686724803 Force two-norm initial, final = 1.09873 5.23158e-12 Force max component initial, final = 1.02663 4.62316e-12 Final line search alpha, max atom move = 1 4.62316e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39216 | 0.39216 | 0.39216 | 0.0 | 79.43 Neigh | 0.019533 | 0.019533 | 0.019533 | 0.0 | 3.96 Comm | 0.020368 | 0.020368 | 0.020368 | 0.0 | 4.13 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.17 Other | | 0.06062 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724605 -516.57467 -516.57467 214.00038 -551.41708 -103.05612 1296.4744 -516.57467 0 724700 -516.58268 -516.58268 2.0209201 0.29850237 5.5303053 0.23395257 -516.58268 0 724800 -516.5827 -516.5827 1.0129251 0.062944434 -3.0829256 6.0587566 -516.5827 0 724900 -516.5827 -516.5827 3.7336761 1.5971454 6.7034513 2.9004317 -516.5827 0 725000 -516.5827 -516.5827 -0.2342507 -0.14197712 -0.16590712 -0.39486785 -516.5827 0 725100 -516.5827 -516.5827 -0.11239469 -0.11194955 -0.12767387 -0.097560651 -516.5827 0 725200 -516.5827 -516.5827 -2.7907454e-05 9.902036e-05 -0.00011009544 -7.2647283e-05 -516.5827 0 725300 -516.5827 -516.5827 -1.0780114e-07 -3.9376915e-07 4.4879654e-08 2.5486059e-08 -516.5827 0 725400 -516.5827 -516.5827 2.2182631e-08 1.842612e-08 2.0810143e-08 2.731163e-08 -516.5827 0 725401 -516.5827 -516.5827 -1.2861738e-09 -6.9757793e-09 -1.1456777e-09 4.2629355e-09 -516.5827 0 Loop time of 0.393447 on 1 procs for 796 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.574666005 -516.582704793 -516.582704793 Force two-norm initial, final = 1.17962 8.78134e-12 Force max component initial, final = 1.02902 5.53959e-12 Final line search alpha, max atom move = 1 5.53959e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30654 | 0.30654 | 0.30654 | 0.0 | 77.91 Neigh | 0.022456 | 0.022456 | 0.022456 | 0.0 | 5.71 Comm | 0.016191 | 0.016191 | 0.016191 | 0.0 | 4.12 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.04 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.16 Other | | 0.04749 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 725401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725401 -516.50176 -516.50176 160.38838 -877.43063 -3.644413 1362.2402 -516.50176 0 725500 -516.51253 -516.51253 6.7930066 -29.37623 31.862802 17.892447 -516.51253 0 725600 -516.51258 -516.51258 -7.7407445 -12.739686 1.8050497 -12.287597 -516.51258 0 725700 -516.51259 -516.51259 2.0424145 0.8266675 3.2590481 2.0415279 -516.51259 0 725800 -516.51259 -516.51259 0.029416688 -0.12564226 0.14508497 0.068807359 -516.51259 0 725900 -516.51259 -516.51259 -0.0040307347 0.0088214442 -0.01113596 -0.0097776888 -516.51259 0 726000 -516.51259 -516.51259 -1.39581e-05 -9.0074126e-06 -2.3168458e-05 -9.6984292e-06 -516.51259 0 726100 -516.51259 -516.51259 -2.590881e-06 -3.302035e-06 -5.3569138e-06 8.8630592e-07 -516.51259 0 726200 -516.51259 -516.51259 4.3582669e-09 2.9939629e-10 1.128458e-08 1.4908241e-09 -516.51259 0 726209 -516.51259 -516.51259 -3.7986864e-08 -1.2133332e-07 -1.2030636e-08 1.9403366e-08 -516.51259 0 Loop time of 0.370404 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 = -516.501762264 -516.512585914 -516.512585914 Force two-norm initial, final = 1.34274 9.84184e-11 Force max component initial, final = 1.08162 9.64133e-11 Final line search alpha, max atom move = 1 9.64133e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28916 | 0.28916 | 0.28916 | 0.0 | 78.07 Neigh | 0.0235 | 0.0235 | 0.0235 | 0.0 | 6.34 Comm | 0.015073 | 0.015073 | 0.015073 | 0.0 | 4.07 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.15 Other | | 0.04199 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726209 -516.47687 -516.47687 97.902145 -1060.2657 19.392548 1334.5796 -516.47687 0 726300 -516.48667 -516.48667 -54.642836 -159.1738 -107.08942 102.33472 -516.48667 0 726400 -516.48681 -516.48681 -4.8825895 -4.6454006 -6.5965841 -3.4057836 -516.48681 0 726500 -516.48681 -516.48681 -1.3742065 -1.275143 -0.58912048 -2.2583559 -516.48681 0 726600 -516.48681 -516.48681 0.040026495 0.031548793 0.053552003 0.03497869 -516.48681 0 726700 -516.48681 -516.48681 0.00043439752 0.0004582461 0.0013647345 -0.00051978805 -516.48681 0 726800 -516.48681 -516.48681 0.00058737363 0.00047827046 0.0016468525 -0.00036300208 -516.48681 0 726900 -516.48681 -516.48681 0.00071576663 -0.00048849778 0.0018281326 0.00080766508 -516.48681 0 727000 -516.48681 -516.48681 1.1773401e-05 -5.8802721e-05 0.00010351229 -9.389369e-06 -516.48681 0 727100 -516.48681 -516.48681 -2.8209311e-07 -4.4004601e-07 -2.1189078e-07 -1.9434252e-07 -516.48681 0 727134 -516.48681 -516.48681 -2.304216e-07 -3.7417575e-07 -4.3747611e-08 -2.7334144e-07 -516.48681 0 Loop time of 0.430773 on 1 procs for 925 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 = -516.476870138 -516.48680935 -516.48680935 Force two-norm initial, final = 1.39892 3.8149e-10 Force max component initial, final = 1.06023 2.97501e-10 Final line search alpha, max atom move = 1 2.97501e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34743 | 0.34743 | 0.34743 | 0.0 | 80.65 Neigh | 0.018935 | 0.018935 | 0.018935 | 0.0 | 4.40 Comm | 0.016192 | 0.016192 | 0.016192 | 0.0 | 3.76 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.16 Other | | 0.0474 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 727134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727134 -516.4831 -516.4831 -2.4563729 4.1166878 -61.202206 49.716399 -516.4831 0 727200 -516.48312 -516.48312 -0.75508038 -0.89475071 -0.75190203 -0.61858839 -516.48312 0 727300 -516.48312 -516.48312 0.31418777 0.51925736 0.030735862 0.39257009 -516.48312 0 727400 -516.48312 -516.48312 0.012080172 0.0034380124 -0.0074638198 0.040266324 -516.48312 0 727500 -516.48312 -516.48312 0.0018025896 0.05708108 0.049367724 -0.10104104 -516.48312 0 727600 -516.48312 -516.48312 0.00079219546 -0.012965166 -0.0031228229 0.018464575 -516.48312 0 727700 -516.48312 -516.48312 -0.0016078972 -0.0017850299 -0.00087714176 -0.00216152 -516.48312 0 727800 -516.48312 -516.48312 9.9665987e-05 0.00012906593 0.00013463155 3.5300477e-05 -516.48312 0 727900 -516.48312 -516.48312 9.3409475e-07 3.0271581e-07 1.3333998e-06 1.1661686e-06 -516.48312 0 727911 -516.48312 -516.48312 -2.1278741e-08 -1.2911318e-07 -1.6466211e-08 8.1743166e-08 -516.48312 0 Loop time of 0.420838 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 = -516.483102586 -516.48311664 -516.48311664 Force two-norm initial, final = 0.0640226 1.41275e-10 Force max component initial, final = 0.0486453 1.02623e-10 Final line search alpha, max atom move = 1 1.02623e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34817 | 0.34817 | 0.34817 | 0.0 | 82.73 Neigh | 0.003161 | 0.003161 | 0.003161 | 0.0 | 0.75 Comm | 0.015626 | 0.015626 | 0.015626 | 0.0 | 3.71 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.04 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.18 Other | | 0.05297 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 727911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727911 -516.48907 -516.48907 8.5362179 -826.18565 -85.513743 937.30805 -516.48907 0 728000 -516.49294 -516.49294 -15.974604 -37.091697 -6.1258083 -4.7063054 -516.49294 0 728100 -516.493 -516.493 0.52637383 -4.9328979 -1.8793262 8.3913456 -516.493 0 728200 -516.493 -516.493 1.8298316 4.0446421 -0.29643308 1.7412857 -516.493 0 728300 -516.493 -516.493 -0.059455079 -0.072916507 -0.029277048 -0.076171681 -516.493 0 728400 -516.493 -516.493 -0.0024125571 0.0039061641 0.0083966197 -0.019540455 -516.493 0 728500 -516.493 -516.493 0.00039304361 -0.0079021263 0.0014834372 0.0075978199 -516.493 0 728503 -516.493 -516.493 0.00056272846 -0.0049677461 -0.0042798887 0.01093582 -516.493 0 Loop time of 0.295126 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 = -516.4890665 -516.493002741 -516.493002741 Force two-norm initial, final = 1.02418 1.02621e-05 Force max component initial, final = 0.745011 8.69039e-06 Final line search alpha, max atom move = 1 8.69039e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22641 | 0.22641 | 0.22641 | 0.0 | 76.72 Neigh | 0.025058 | 0.025058 | 0.025058 | 0.0 | 8.49 Comm | 0.011847 | 0.011847 | 0.011847 | 0.0 | 4.01 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.15 Other | | 0.03128 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 101 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 : 728503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728503 -516.52348 -516.52348 -106.33491 -682.36749 -175.11963 538.48239 -516.52348 0 728600 -516.52462 -516.52462 10.920358 22.891366 21.063891 -11.194184 -516.52462 0 728700 -516.52462 -516.52462 -0.34073514 -0.25591283 -0.35051545 -0.41577714 -516.52462 0 728800 -516.52462 -516.52462 0.20185283 0.14284383 0.018839855 0.4438748 -516.52462 0 728900 -516.52462 -516.52462 -0.011447768 -0.019104839 -0.056692952 0.041454487 -516.52462 0 729000 -516.52462 -516.52462 -0.01708317 -0.016780074 -0.028134552 -0.0063348851 -516.52462 0 729100 -516.52462 -516.52462 0.028340008 -0.0055679018 0.015136743 0.075451183 -516.52462 0 729200 -516.52462 -516.52462 -0.012332711 0.0012189067 0.032005343 -0.070222384 -516.52462 0 729300 -516.52462 -516.52462 1.8166938e-05 -0.00070519012 -0.00033356228 0.0010932532 -516.52462 0 729400 -516.52462 -516.52462 1.1177609e-07 6.0382633e-06 -4.6578798e-06 -1.0450552e-06 -516.52462 0 729500 -516.52462 -516.52462 2.1987531e-09 -1.9910682e-09 2.0833943e-09 6.5039332e-09 -516.52462 0 729548 -516.52462 -516.52462 -4.6696553e-09 -5.1243609e-09 -4.6406069e-09 -4.243998e-09 -516.52462 0 Loop time of 0.487669 on 1 procs for 1045 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.523481334 -516.524622184 -516.524622184 Force two-norm initial, final = 0.7188 8.4147e-12 Force max component initial, final = 0.54249 4.07489e-12 Final line search alpha, max atom move = 1 4.07489e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39957 | 0.39957 | 0.39957 | 0.0 | 81.93 Neigh | 0.01435 | 0.01435 | 0.01435 | 0.0 | 2.94 Comm | 0.018338 | 0.018338 | 0.018338 | 0.0 | 3.76 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.16 Other | | 0.0545 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 729548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729548 -516.56563 -516.56563 -249.65551 -672.18226 -244.58673 167.80245 -516.56563 0 729600 -516.56579 -516.56579 -1.5394859 -15.269791 11.977719 -1.3263849 -516.56579 0 729700 -516.5658 -516.5658 -0.059795704 -0.19009301 -0.011252465 0.02195836 -516.5658 0 729800 -516.5658 -516.5658 -0.15013864 -0.12851546 -0.20525708 -0.11664339 -516.5658 0 729900 -516.5658 -516.5658 0.020375492 0.034018592 -0.058590177 0.08569806 -516.5658 0 730000 -516.5658 -516.5658 -0.00031874004 -0.00023425458 -0.00044345754 -0.000278508 -516.5658 0 730100 -516.5658 -516.5658 -1.4074221e-06 -7.3898049e-07 -2.0185871e-06 -1.4646986e-06 -516.5658 0 730200 -516.5658 -516.5658 5.4234885e-08 1.026539e-07 4.455605e-08 1.5494703e-08 -516.5658 0 730202 -516.5658 -516.5658 6.1389089e-09 7.5179411e-09 1.3611691e-08 -2.7129051e-09 -516.5658 0 Loop time of 0.292805 on 1 procs for 654 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 = -516.565634645 -516.565797699 -516.565797699 Force two-norm initial, final = 0.586144 1.87446e-11 Force max component initial, final = 0.534402 1.08205e-11 Final line search alpha, max atom move = 1 1.08205e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23864 | 0.23864 | 0.23864 | 0.0 | 81.50 Neigh | 0.007401 | 0.007401 | 0.007401 | 0.0 | 2.53 Comm | 0.011543 | 0.011543 | 0.011543 | 0.0 | 3.94 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.17 Other | | 0.03465 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730202 -516.60573 -516.60573 -393.7535 -713.47595 -300.49906 -167.28551 -516.60573 0 730300 -516.60584 -516.60584 0.85683377 0.62862688 2.610319 -0.66844461 -516.60584 0 730400 -516.60584 -516.60584 -0.21033797 -0.45611702 0.85777496 -1.0326718 -516.60584 0 730500 -516.60584 -516.60584 0.00050179354 0.00067290434 0.00070194233 0.00013053396 -516.60584 0 730600 -516.60584 -516.60584 3.9739385e-07 2.2597232e-05 -2.0776779e-05 -6.282711e-07 -516.60584 0 730700 -516.60584 -516.60584 2.3973701e-07 3.181943e-07 2.5255639e-07 1.4846034e-07 -516.60584 0 730800 -516.60584 -516.60584 1.8830939e-08 2.6992967e-08 3.955896e-08 -1.005911e-08 -516.60584 0 730807 -516.60584 -516.60584 7.0330176e-08 8.367911e-08 5.4799006e-08 7.2512411e-08 -516.60584 0 Loop time of 0.270268 on 1 procs for 605 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 = -516.605725246 -516.605844873 -516.605844873 Force two-norm initial, final = 0.63055 9.88973e-11 Force max component initial, final = 0.567164 6.65192e-11 Final line search alpha, max atom move = 1 6.65192e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21999 | 0.21999 | 0.21999 | 0.0 | 81.40 Neigh | 0.0065899 | 0.0065899 | 0.0065899 | 0.0 | 2.44 Comm | 0.010508 | 0.010508 | 0.010508 | 0.0 | 3.89 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.03 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.18 Other | | 0.03261 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 730807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730807 -516.63669 -516.63669 -380.78731 -637.74956 -272.09799 -232.51438 -516.63669 0 730900 -516.63686 -516.63686 -3.7000864 2.7189274 -5.1063852 -8.7128014 -516.63686 0 731000 -516.63686 -516.63686 -0.30080849 0.57713006 -1.8296547 0.35009918 -516.63686 0 731100 -516.63686 -516.63686 0.7660672 0.89542595 1.2457543 0.15702136 -516.63686 0 731200 -516.63686 -516.63686 0.0068059938 0.39301786 -0.21254135 -0.16005853 -516.63686 0 731300 -516.63686 -516.63686 0.013110064 0.0029970304 0.020452146 0.015881016 -516.63686 0 731316 -516.63686 -516.63686 -0.0014411634 0.00016565529 -0.0013819148 -0.0031072308 -516.63686 0 Loop time of 0.261665 on 1 procs for 509 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.636689894 -516.636858168 -516.636858168 Force two-norm initial, final = 0.583474 2.9061e-06 Force max component initial, final = 0.50686 2.46901e-06 Final line search alpha, max atom move = 1 2.46901e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21192 | 0.21192 | 0.21192 | 0.0 | 80.99 Neigh | 0.0060241 | 0.0060241 | 0.0060241 | 0.0 | 2.30 Comm | 0.01033 | 0.01033 | 0.01033 | 0.0 | 3.95 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.03 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.17 Other | | 0.03287 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 731316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731316 -516.65784 -516.65784 -236.70784 -428.3333 -180.33067 -101.45956 -516.65784 0 731400 -516.65788 -516.65788 -0.22531739 -0.37016963 -0.24208403 -0.063698518 -516.65788 0 731500 -516.65788 -516.65788 -0.2640041 -0.033865039 -0.39940893 -0.35873834 -516.65788 0 731600 -516.65788 -516.65788 -0.015396776 -0.013040267 0.0049038935 -0.038053954 -516.65788 0 731700 -516.65788 -516.65788 -7.3828331e-05 -0.00046221009 0.00033534315 -9.461806e-05 -516.65788 0 731800 -516.65788 -516.65788 -2.3590112e-06 -9.5106754e-06 3.531328e-06 -1.0976862e-06 -516.65788 0 731900 -516.65788 -516.65788 1.8342006e-08 3.5931649e-08 8.6189193e-09 1.0475449e-08 -516.65788 0 731927 -516.65788 -516.65788 3.986248e-10 1.0114381e-09 -1.2547871e-09 1.4392235e-09 -516.65788 0 Loop time of 0.282537 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 = -516.657840261 -516.657882703 -516.657882703 Force two-norm initial, final = 0.378539 4.10004e-12 Force max component initial, final = 0.340354 1.14345e-12 Final line search alpha, max atom move = 1 1.14345e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23516 | 0.23516 | 0.23516 | 0.0 | 83.23 Neigh | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.37 Comm | 0.01073 | 0.01073 | 0.01073 | 0.0 | 3.80 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.17 Other | | 0.03504 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 731927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731927 -516.67018 -516.67018 -117.94702 -232.42788 -98.020623 -23.392567 -516.67018 0 732000 -516.67019 -516.67019 -0.50020743 0.049383584 -0.6538935 -0.89611238 -516.67019 0 732100 -516.67019 -516.67019 -0.049357042 -0.47305723 0.25678188 0.068204228 -516.67019 0 732200 -516.67019 -516.67019 0.16762128 0.27176621 0.05327387 0.17782375 -516.67019 0 732300 -516.67019 -516.67019 0.29109616 0.42487686 0.033112395 0.41529921 -516.67019 0 732328 -516.67019 -516.67019 0.023951271 0.018146688 0.043313949 0.010393175 -516.67019 0 Loop time of 0.173283 on 1 procs for 401 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 = -516.670184162 -516.670191456 -516.670191456 Force two-norm initial, final = 0.201299 3.89626e-05 Force max component initial, final = 0.184664 3.44111e-05 Final line search alpha, max atom move = 1 3.44111e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14485 | 0.14485 | 0.14485 | 0.0 | 83.59 Neigh | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.57 Comm | 0.006418 | 0.006418 | 0.006418 | 0.0 | 3.70 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.03 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.18 Other | | 0.02065 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 732328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732328 -516.67403 -516.67403 -35.90013 -71.575054 -30.185276 -5.940062 -516.67403 0 732400 -516.67403 -516.67403 -0.33953579 -0.31661067 -0.59019372 -0.11180298 -516.67403 0 732451 -516.67403 -516.67403 0.10985713 0.13615245 0.15559339 0.037825539 -516.67403 0 Loop time of 0.0565281 on 1 procs for 123 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 = -516.674025007 -516.67402567 -516.67402567 Force two-norm initial, final = 0.0618967 0.000211226 Force max component initial, final = 0.0568629 0.000123609 Final line search alpha, max atom move = 1 0.000123609 Iterations, force evaluations = 123 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046904 | 0.046904 | 0.046904 | 0.0 | 82.97 Neigh | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.84 Comm | 0.0022001 | 0.0022001 | 0.0022001 | 0.0 | 3.89 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Modify | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.20 Other | | 0.006815 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 732451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732451 -516.66931 -516.66931 44.330282 88.233062 37.358028 7.3997552 -516.66931 0 732500 -516.66931 -516.66931 -0.30467728 -1.481245 0.022004543 0.54520862 -516.66931 0 732600 -516.66931 -516.66931 0.0057538606 -0.022182484 0.014434496 0.025009569 -516.66931 0 732700 -516.66931 -516.66931 6.1242546e-06 2.8211957e-05 1.4837083e-05 -2.4676276e-05 -516.66931 0 Loop time of 0.118964 on 1 procs for 249 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.669307114 -516.669308128 -516.669308128 Force two-norm initial, final = 0.076351 6.36726e-08 Force max component initial, final = 0.0700956 2.24126e-08 Final line search alpha, max atom move = 1 2.24126e-08 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09904 | 0.09904 | 0.09904 | 0.0 | 83.25 Neigh | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.40 Comm | 0.0044792 | 0.0044792 | 0.0044792 | 0.0 | 3.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.19 Other | | 0.01472 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 732700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732700 -516.65612 -516.65612 127.40103 249.97146 105.42317 26.808471 -516.65612 0 732800 -516.65613 -516.65613 0.75826657 0.38001122 0.087026795 1.8077617 -516.65613 0 732900 -516.65613 -516.65613 0.038915963 0.14812062 0.045734195 -0.077106927 -516.65613 0 733000 -516.65613 -516.65613 0.019983668 0.07767162 -0.014781709 -0.0029389077 -516.65613 0 733053 -516.65613 -516.65613 0.00074706163 0.0057845634 -0.12784407 0.12430069 -516.65613 0 Loop time of 0.167605 on 1 procs for 353 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.656119313 -516.656127901 -516.656127901 Force two-norm initial, final = 0.216613 0.000142431 Force max component initial, final = 0.198591 0.000101572 Final line search alpha, max atom move = 1 0.000101572 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14003 | 0.14003 | 0.14003 | 0.0 | 83.55 Neigh | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.73 Comm | 0.0062344 | 0.0062344 | 0.0062344 | 0.0 | 3.72 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.16 Other | | 0.01979 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 733053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733053 -516.63408 -516.63408 252.2092 451.65663 190.43446 114.5365 -516.63408 0 733100 -516.63413 -516.63413 2.2989491 -5.9662151 -0.4860848 13.349147 -516.63413 0 733200 -516.63413 -516.63413 -0.0062209123 0.04655078 -0.038361793 -0.026851724 -516.63413 0 733300 -516.63413 -516.63413 -0.00072470986 -0.0040066525 0.0017504224 8.2100512e-05 -516.63413 0 733356 -516.63413 -516.63413 0.00065892197 0.00064525712 -0.0003667477 0.0016982565 -516.63413 0 Loop time of 0.13626 on 1 procs for 303 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.634075758 -516.634126643 -516.634126643 Force two-norm initial, final = 0.400619 2.03512e-06 Force max component initial, final = 0.358845 1.34948e-06 Final line search alpha, max atom move = 1 1.34948e-06 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11147 | 0.11147 | 0.11147 | 0.0 | 81.81 Neigh | 0.0029929 | 0.0029929 | 0.0029929 | 0.0 | 2.20 Comm | 0.0052545 | 0.0052545 | 0.0052545 | 0.0 | 3.86 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.04 Modify | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.17 Other | | 0.01626 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 733356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733356 -516.60185 -516.60185 390.62409 654.35778 280.4203 237.09419 -516.60185 0 733400 -516.60202 -516.60202 7.9305581 15.916088 22.893032 -15.017446 -516.60202 0 733500 -516.60203 -516.60203 -0.66969716 -0.91967613 0.25075117 -1.3401665 -516.60203 0 733600 -516.60203 -516.60203 0.53896113 0.8544065 0.40193044 0.36054645 -516.60203 0 733700 -516.60203 -516.60203 -0.28573789 -0.26317936 -0.47781503 -0.11621926 -516.60203 0 733788 -516.60203 -516.60203 0.075554046 0.05679002 0.09356597 0.076306149 -516.60203 0 Loop time of 0.206188 on 1 procs for 432 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 = -516.601848292 -516.602026867 -516.602026867 Force two-norm initial, final = 0.598528 0.00010622 Force max component initial, final = 0.519962 7.43632e-05 Final line search alpha, max atom move = 1 7.43632e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16194 | 0.16194 | 0.16194 | 0.0 | 78.54 Neigh | 0.0093362 | 0.0093362 | 0.0093362 | 0.0 | 4.53 Comm | 0.0080686 | 0.0080686 | 0.0080686 | 0.0 | 3.91 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.17 Other | | 0.02643 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 733788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733788 -516.5613 -516.5613 372.17051 700.88761 293.12309 122.50083 -516.5613 0 733800 -516.56138 -516.56138 -38.68114 -53.416876 -38.568215 -24.058329 -516.56138 0 733900 -516.56139 -516.56139 0.070844396 0.24931398 0.26121664 -0.29799744 -516.56139 0 734000 -516.56139 -516.56139 -0.0049275557 0.45752753 -0.15033899 -0.32197121 -516.56139 0 734100 -516.56139 -516.56139 0.010270291 0.18988923 0.039966747 -0.19904511 -516.56139 0 734200 -516.56139 -516.56139 0.0019799153 -0.0005486223 0.00089470041 0.0055936677 -516.56139 0 734261 -516.56139 -516.56139 -2.7517078e-05 -2.205695e-05 -1.2352889e-05 -4.8141395e-05 -516.56139 0 Loop time of 0.231123 on 1 procs for 473 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 = -516.561295872 -516.561389319 -516.561389319 Force two-norm initial, final = 0.612047 7.96785e-08 Force max component initial, final = 0.557053 3.82709e-08 Final line search alpha, max atom move = 1 3.82709e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17891 | 0.17891 | 0.17891 | 0.0 | 77.41 Neigh | 0.0040364 | 0.0040364 | 0.0040364 | 0.0 | 1.75 Comm | 0.0084386 | 0.0084386 | 0.0084386 | 0.0 | 3.65 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.18 Other | | 0.03924 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734261 -516.52049 -516.52049 251.7331 682.6471 244.91552 -172.36333 -516.52049 0 734300 -516.52068 -516.52068 22.406655 32.656278 16.883638 17.680047 -516.52068 0 734400 -516.52068 -516.52068 2.7264633 0.23090982 -1.3487008 9.297181 -516.52068 0 734500 -516.52068 -516.52068 0.013591717 -0.40315362 0.23986183 0.20406694 -516.52068 0 734600 -516.52068 -516.52068 0.0045199128 0.0061651427 0.0012065933 0.0061880024 -516.52068 0 734700 -516.52068 -516.52068 1.2240893e-06 -1.4553915e-05 3.0783485e-05 -1.2557302e-05 -516.52068 0 734800 -516.52068 -516.52068 -2.3346732e-08 -6.8197196e-08 -1.6219792e-10 -1.6808037e-09 -516.52068 0 734813 -516.52068 -516.52068 -3.887737e-08 -9.4937025e-08 -2.4536999e-08 2.841915e-09 -516.52068 0 Loop time of 0.260834 on 1 procs for 552 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.5204946 -516.520684004 -516.520684004 Force two-norm initial, final = 0.59468 7.82392e-11 Force max component initial, final = 0.542667 7.54617e-11 Final line search alpha, max atom move = 1 7.54617e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21671 | 0.21671 | 0.21671 | 0.0 | 83.08 Neigh | 0.0044518 | 0.0044518 | 0.0044518 | 0.0 | 1.71 Comm | 0.0095415 | 0.0095415 | 0.0095415 | 0.0 | 3.66 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.04 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.17 Other | | 0.0296 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 734813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734813 -516.48962 -516.48962 148.01954 724.15132 191.25643 -471.34913 -516.48962 0 734900 -516.49072 -516.49072 7.2719775 -1.0732481 7.9155565 14.973624 -516.49072 0 735000 -516.49073 -516.49073 1.3199936 1.6129601 1.3889032 0.95811761 -516.49073 0 735100 -516.49073 -516.49073 -0.96240811 -1.977645 0.20049462 -1.110074 -516.49073 0 735200 -516.49073 -516.49073 -0.58023787 -0.67378924 -0.44636853 -0.62055584 -516.49073 0 735300 -516.49073 -516.49073 -0.00032816448 -0.0014683294 0.0021869788 -0.0017031429 -516.49073 0 735399 -516.49073 -516.49073 1.3261243e-05 9.972788e-07 1.4917031e-05 2.3869421e-05 -516.49073 0 Loop time of 0.290842 on 1 procs for 586 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 = -516.489623473 -516.490728375 -516.490728375 Force two-norm initial, final = 0.7143 5.9523e-08 Force max component initial, final = 0.575722 1.94342e-08 Final line search alpha, max atom move = 1 1.94342e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23166 | 0.23166 | 0.23166 | 0.0 | 79.65 Neigh | 0.015958 | 0.015958 | 0.015958 | 0.0 | 5.49 Comm | 0.011127 | 0.011127 | 0.011127 | 0.0 | 3.83 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.16 Other | | 0.03157 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 735399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735399 -516.48034 -516.48034 86.081643 895.52384 127.18411 -764.46302 -516.48034 0 735400 -516.48058 -516.48058 -112.26432 -69.368563 -200.19703 -67.227373 -516.48058 0 735500 -516.48377 -516.48377 -27.99281 -3.2924459 -48.314513 -32.371472 -516.48377 0 735600 -516.4838 -516.4838 -0.30102813 -0.084019923 -0.4764439 -0.34262058 -516.4838 0 735700 -516.4838 -516.4838 -0.15655946 -0.57386474 0.38741913 -0.28323278 -516.4838 0 735800 -516.4838 -516.4838 -1.5758802 -0.24499242 -0.93607583 -3.5465724 -516.4838 0 735900 -516.4838 -516.4838 -0.071437138 -0.065529208 0.0076932613 -0.15647547 -516.4838 0 736000 -516.4838 -516.4838 0.013567815 0.12301226 -0.10384252 0.021533704 -516.4838 0 736100 -516.4838 -516.4838 -0.0016633598 0.025538581 -0.023754698 -0.0067739622 -516.4838 0 736200 -516.4838 -516.4838 0.0030357997 0.00093456431 0.0034125749 0.0047602598 -516.4838 0 736300 -516.4838 -516.4838 0.00084435605 0.0021961339 -0.00070138925 0.0010383235 -516.4838 0 736400 -516.4838 -516.4838 -0.0014193714 -0.0013999861 -0.00070425116 -0.0021538768 -516.4838 0 736500 -516.4838 -516.4838 -4.7241987e-08 1.9153714e-08 -9.1310803e-08 -6.9568872e-08 -516.4838 0 736599 -516.4838 -516.4838 3.7175549e-09 2.3678417e-08 -2.6535706e-09 -9.8721819e-09 -516.4838 0 Loop time of 0.591961 on 1 procs for 1200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.480343608 -516.483800542 -516.483800542 Force two-norm initial, final = 0.961724 2.3472e-11 Force max component initial, final = 0.711943 1.88149e-11 Final line search alpha, max atom move = 1 1.88149e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4773 | 0.4773 | 0.4773 | 0.0 | 80.63 Neigh | 0.024791 | 0.024791 | 0.024791 | 0.0 | 4.19 Comm | 0.022223 | 0.022223 | 0.022223 | 0.0 | 3.75 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.03 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.15 Other | | 0.06657 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 93 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 : 736599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736599 -516.50298 -516.50298 -9.1702914 1094.0693 21.3202 -1142.9003 -516.50298 0 736600 -516.50343 -516.50343 2.2820851 63.829148 -112.66344 55.680545 -516.50343 0 736700 -516.5127 -516.5127 -10.670674 -15.316523 -8.1266598 -8.5688391 -516.5127 0 736800 -516.51279 -516.51279 -9.5540416 -5.3096227 -13.817998 -9.5345045 -516.51279 0 736900 -516.51279 -516.51279 -1.5064577 9.5880475 -7.5868986 -6.5205218 -516.51279 0 737000 -516.5128 -516.5128 -0.08154161 -0.15333389 -0.10067839 0.0093874489 -516.5128 0 737100 -516.5128 -516.5128 -0.0067463385 0.0002039186 -0.01109918 -0.0093437537 -516.5128 0 737200 -516.5128 -516.5128 -0.0028831597 0.0011930761 -0.0039841633 -0.005858392 -516.5128 0 737300 -516.5128 -516.5128 -0.0023912207 -0.0040311795 -0.0044248837 0.0012824009 -516.5128 0 737400 -516.5128 -516.5128 2.3169832e-06 7.1656655e-06 4.838505e-06 -5.053221e-06 -516.5128 0 737500 -516.5128 -516.5128 2.265774e-07 4.3554961e-07 5.7976247e-07 -3.355799e-07 -516.5128 0 737565 -516.5128 -516.5128 -8.4322626e-09 7.8330635e-09 4.0720141e-08 -7.3849992e-08 -516.5128 0 Loop time of 0.45739 on 1 procs for 966 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 = -516.50298406 -516.512795298 -516.512795298 Force two-norm initial, final = 1.2911 6.92828e-11 Force max component initial, final = 0.908395 5.87077e-11 Final line search alpha, max atom move = 1 5.87077e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3602 | 0.3602 | 0.3602 | 0.0 | 78.75 Neigh | 0.026065 | 0.026065 | 0.026065 | 0.0 | 5.70 Comm | 0.018391 | 0.018391 | 0.018391 | 0.0 | 4.02 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.17 Other | | 0.05182 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 108 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 : 737565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737565 -516.57922 -516.57922 -281.60808 736.58807 -29.065469 -1552.3468 -516.57922 0 737600 -516.59136 -516.59136 -39.935772 -28.9992 -28.241607 -62.566509 -516.59136 0 737700 -516.59325 -516.59325 -3.2952798 -2.8324741 -5.4361217 -1.6172436 -516.59325 0 737800 -516.59327 -516.59327 -2.4546913 -3.7607204 -2.9831048 -0.62024863 -516.59327 0 737900 -516.59327 -516.59327 0.8674848 -3.1431816 3.0313965 2.7142395 -516.59327 0 738000 -516.59327 -516.59327 -0.27890139 -0.15911533 -0.15310076 -0.52448807 -516.59327 0 738100 -516.59327 -516.59327 -0.00063970905 0.00089346962 0.0031538147 -0.0059664114 -516.59327 0 738200 -516.59327 -516.59327 -0.00083706095 -0.00096039609 -0.0014079759 -0.00014281085 -516.59327 0 738300 -516.59327 -516.59327 0.00019738468 0.00025846407 0.00014644279 0.0001872472 -516.59327 0 738399 -516.59327 -516.59327 -1.4594229e-07 -1.9289662e-07 -1.2741927e-07 -1.1751097e-07 -516.59327 0 Loop time of 0.397179 on 1 procs for 834 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.579215343 -516.593274545 -516.593274545 Force two-norm initial, final = 1.42281 2.25683e-10 Force max component initial, final = 1.23307 1.53086e-10 Final line search alpha, max atom move = 1 1.53086e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31076 | 0.31076 | 0.31076 | 0.0 | 78.24 Neigh | 0.022721 | 0.022721 | 0.022721 | 0.0 | 5.72 Comm | 0.016449 | 0.016449 | 0.016449 | 0.0 | 4.14 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.17 Other | | 0.04647 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738399 -516.69956 -516.69956 -303.50103 440.04658 87.850424 -1438.4001 -516.69956 0 738400 -516.69992 -516.69992 248.58708 380.805 271.98568 92.97055 -516.69992 0 738500 -516.7093 -516.7093 64.315455 47.655084 84.692196 60.599086 -516.7093 0 738600 -516.70932 -516.70932 -0.93507265 -2.436476 -0.99526397 0.626522 -516.70932 0 738700 -516.70932 -516.70932 0.021485334 -0.33812749 0.17341815 0.22916534 -516.70932 0 738800 -516.70932 -516.70932 -0.067189146 -0.13891487 0.078631779 -0.14128435 -516.70932 0 738900 -516.70932 -516.70932 -0.15060083 -0.14620521 -0.14118785 -0.16440943 -516.70932 0 739000 -516.70932 -516.70932 -0.014002775 0.0079943886 -0.039182676 -0.010820039 -516.70932 0 739100 -516.70932 -516.70932 -0.0073833641 -0.017813016 -0.015499309 0.011162232 -516.70932 0 739200 -516.70932 -516.70932 -1.9205304e-06 -4.0271135e-05 2.898676e-05 5.5227844e-06 -516.70932 0 739300 -516.70932 -516.70932 -8.7371976e-08 -3.4852639e-07 6.8690311e-08 1.7720152e-08 -516.70932 0 739332 -516.70932 -516.70932 -7.6223174e-09 -4.3849448e-09 -4.185723e-09 -1.4296284e-08 -516.70932 0 Loop time of 0.47622 on 1 procs for 933 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 = -516.69955656 -516.709318584 -516.709318584 Force two-norm initial, final = 1.25479 1.46712e-11 Force max component initial, final = 1.14181 1.13505e-11 Final line search alpha, max atom move = 1 1.13505e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37574 | 0.37574 | 0.37574 | 0.0 | 78.90 Neigh | 0.02141 | 0.02141 | 0.02141 | 0.0 | 4.50 Comm | 0.01967 | 0.01967 | 0.01967 | 0.0 | 4.13 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.04 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.17 Other | | 0.05843 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739332 -516.83632 -516.83632 -398.87518 -16.664214 180.60067 -1360.562 -516.83632 0 739400 -516.84386 -516.84386 62.322435 122.13737 9.6924458 55.137491 -516.84386 0 739500 -516.84405 -516.84405 1.694274 1.7939535 1.6279825 1.660886 -516.84405 0 739600 -516.84406 -516.84406 2.662235 0.69807895 3.0863165 4.2023094 -516.84406 0 739700 -516.84406 -516.84406 -0.06042712 -0.034899812 -0.08015488 -0.066226667 -516.84406 0 739800 -516.84406 -516.84406 -0.041961248 -0.040222077 -0.061320717 -0.024340949 -516.84406 0 739838 -516.84406 -516.84406 -0.036512924 -0.014375137 -0.034349888 -0.060813749 -516.84406 0 Loop time of 0.245802 on 1 procs for 506 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 = -516.836323939 -516.844055578 -516.844055578 Force two-norm initial, final = 1.14829 5.70662e-05 Force max component initial, final = 1.07953 4.82585e-05 Final line search alpha, max atom move = 1 4.82585e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1838 | 0.1838 | 0.1838 | 0.0 | 74.78 Neigh | 0.023897 | 0.023897 | 0.023897 | 0.0 | 9.72 Comm | 0.010579 | 0.010579 | 0.010579 | 0.0 | 4.30 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.16 Other | | 0.02707 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 739838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739838 -516.97664 -516.97664 -442.5076 -376.00039 257.16213 -1208.6845 -516.97664 0 739900 -516.98198 -516.98198 -260.53962 -164.39899 -278.09108 -339.12879 -516.98198 0 740000 -516.98215 -516.98215 -0.79406748 -0.95999652 -1.1790215 -0.2431844 -516.98215 0 740100 -516.98215 -516.98215 0.021703612 -0.16451635 0.0876103 0.14201689 -516.98215 0 740200 -516.98215 -516.98215 0.17633535 0.4227268 -0.033936302 0.14021556 -516.98215 0 740300 -516.98215 -516.98215 -0.00083759879 0.002343365 -0.00092023789 -0.0039359235 -516.98215 0 740386 -516.98215 -516.98215 3.3835162e-08 8.2967878e-08 6.7654788e-07 -6.5801028e-07 -516.98215 0 Loop time of 0.262763 on 1 procs for 548 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 = -516.976635183 -516.982151264 -516.982151264 Force two-norm initial, final = 1.07547 3.57524e-09 Force max component initial, final = 0.958651 8.92175e-10 Final line search alpha, max atom move = 1 8.92175e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19914 | 0.19914 | 0.19914 | 0.0 | 75.79 Neigh | 0.022621 | 0.022621 | 0.022621 | 0.0 | 8.61 Comm | 0.011104 | 0.011104 | 0.011104 | 0.0 | 4.23 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.04 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.15 Other | | 0.02942 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 740386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740386 -517.09931 -517.09931 -423.6634 -610.2944 314.80635 -975.50216 -517.09931 0 740400 -517.1021 -517.1021 25.528046 15.721816 75.106799 -14.244476 -517.1021 0 740500 -517.10263 -517.10263 0.36694279 3.0146818 -1.1155266 -0.79832684 -517.10263 0 740600 -517.10264 -517.10264 3.020087 4.2365677 4.6316913 0.19200192 -517.10264 0 740700 -517.10264 -517.10264 0.097601926 -0.41062883 0.32736981 0.3760648 -517.10264 0 740800 -517.10264 -517.10264 -0.0021660234 -0.0063860953 -0.0017032711 0.0015912961 -517.10264 0 740900 -517.10264 -517.10264 -2.2751888e-05 -4.2601157e-05 -1.8085178e-05 -7.5693293e-06 -517.10264 0 740952 -517.10264 -517.10264 -3.8397561e-05 -0.00012555746 -4.4342842e-05 5.4707614e-05 -517.10264 0 Loop time of 0.295723 on 1 procs for 566 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.099310184 -517.102635893 -517.102635893 Force two-norm initial, final = 0.982175 1.23158e-07 Force max component initial, final = 0.773458 9.95455e-08 Final line search alpha, max atom move = 1 9.95455e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22944 | 0.22944 | 0.22944 | 0.0 | 77.59 Neigh | 0.02022 | 0.02022 | 0.02022 | 0.0 | 6.84 Comm | 0.012016 | 0.012016 | 0.012016 | 0.0 | 4.06 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.15 Other | | 0.0335 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740952 -517.18507 -517.18507 -461.22705 -971.23479 353.20194 -765.64829 -517.18507 0 741000 -517.18702 -517.18702 -63.008091 -96.414859 -122.64548 30.036067 -517.18702 0 741100 -517.18707 -517.18707 -3.2240209 -0.84044441 -5.1250547 -3.7065636 -517.18707 0 741200 -517.18708 -517.18708 0.66769298 0.59080625 2.2460686 -0.83379592 -517.18708 0 741300 -517.18708 -517.18708 1.6151672 2.4125506 2.4671887 -0.034237863 -517.18708 0 741400 -517.18708 -517.18708 0.042241762 0.069076331 0.026415904 0.031233052 -517.18708 0 741500 -517.18708 -517.18708 0.011612546 0.0049519876 0.0080762611 0.02180939 -517.18708 0 741600 -517.18708 -517.18708 0.00012613998 0.00020959079 0.00017307685 -4.2476983e-06 -517.18708 0 741700 -517.18708 -517.18708 2.616408e-05 2.7843907e-05 2.7982825e-05 2.2665506e-05 -517.18708 0 741792 -517.18708 -517.18708 2.1821109e-09 4.5597828e-09 8.9229331e-12 1.977627e-09 -517.18708 0 Loop time of 0.419924 on 1 procs for 840 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.185065046 -517.187075309 -517.187075309 Force two-norm initial, final = 1.04011 1.80401e-11 Force max component initial, final = 0.769883 4.63155e-12 Final line search alpha, max atom move = 1 4.63155e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33707 | 0.33707 | 0.33707 | 0.0 | 80.27 Neigh | 0.018313 | 0.018313 | 0.018313 | 0.0 | 4.36 Comm | 0.015957 | 0.015957 | 0.015957 | 0.0 | 3.80 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.19 Other | | 0.04764 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 741792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741792 -517.22245 -517.22245 -323.09196 -985.25907 436.82315 -420.83996 -517.22245 0 741800 -517.22303 -517.22303 -28.997824 -31.318919 -18.672785 -37.00177 -517.22303 0 741900 -517.22318 -517.22318 -0.022349904 1.9433595 2.6725896 -4.6829988 -517.22318 0 742000 -517.22319 -517.22319 0.029301772 -0.1538011 0.17214247 0.069563944 -517.22319 0 742100 -517.22319 -517.22319 -0.076179053 -0.070751004 -0.086405212 -0.071380942 -517.22319 0 742200 -517.22319 -517.22319 0.00013040358 -4.227469e-05 0.0002466626 0.00018682282 -517.22319 0 742272 -517.22319 -517.22319 2.4435352e-07 1.4443084e-05 1.8200721e-06 -1.5530096e-05 -517.22319 0 Loop time of 0.257999 on 1 procs for 480 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 = -517.222449239 -517.223186238 -517.223186238 Force two-norm initial, final = 0.923623 1.7751e-08 Force max component initial, final = 0.780812 1.23065e-08 Final line search alpha, max atom move = 1 1.23065e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19836 | 0.19836 | 0.19836 | 0.0 | 76.88 Neigh | 0.020634 | 0.020634 | 0.020634 | 0.0 | 8.00 Comm | 0.010142 | 0.010142 | 0.010142 | 0.0 | 3.93 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.16 Other | | 0.0284 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 742272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742272 -517.21375 -517.21375 90.498464 -473.53677 618.41623 126.61593 -517.21375 0 742300 -517.2139 -517.2139 4.3917605 4.7392502 9.4736633 -1.0376321 -517.2139 0 742400 -517.21391 -517.21391 -0.7350377 1.2131957 -2.2061503 -1.2121586 -517.21391 0 742500 -517.21391 -517.21391 -0.15653827 0.24757812 -0.41091859 -0.30627435 -517.21391 0 742600 -517.21391 -517.21391 0.31481023 0.59693997 0.21091016 0.13658054 -517.21391 0 742700 -517.21391 -517.21391 -0.086177238 -0.1168869 -0.091278257 -0.05036656 -517.21391 0 742800 -517.21391 -517.21391 -0.012812858 -0.039774807 0.0036277318 -0.0022914994 -517.21391 0 742900 -517.21391 -517.21391 -0.00066151791 -0.0029313377 0.00074589898 0.00020088498 -517.21391 0 743000 -517.21391 -517.21391 2.2483778e-06 -0.00027679592 0.00027078001 1.2761045e-05 -517.21391 0 743100 -517.21391 -517.21391 -2.7802167e-09 2.0765341e-07 -1.1796818e-07 -9.8025881e-08 -517.21391 0 743115 -517.21391 -517.21391 -4.7520349e-08 -6.9602265e-08 -3.0741322e-08 -4.2217459e-08 -517.21391 0 Loop time of 0.413231 on 1 procs for 843 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 = -517.213753361 -517.213906287 -517.213906287 Force two-norm initial, final = 0.626007 7.58831e-11 Force max component initial, final = 0.490007 5.51661e-11 Final line search alpha, max atom move = 1 5.51661e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34425 | 0.34425 | 0.34425 | 0.0 | 83.31 Neigh | 0.0049913 | 0.0049913 | 0.0049913 | 0.0 | 1.21 Comm | 0.0151 | 0.0151 | 0.0151 | 0.0 | 3.65 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.17 Other | | 0.04806 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 743115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743115 -517.16234 -517.16234 427.85189 -184.51815 816.87321 651.20061 -517.16234 0 743200 -517.16347 -517.16347 21.035103 50.643757 11.698098 0.76345376 -517.16347 0 743300 -517.16349 -517.16349 -1.5371275 -0.83931129 -1.8983691 -1.8737022 -517.16349 0 743400 -517.16349 -517.16349 -0.013439364 -0.044702971 -0.0023833222 0.0067682004 -517.16349 0 743500 -517.16349 -517.16349 -0.000391895 0.0012457458 -0.0016935819 -0.00072784882 -517.16349 0 743600 -517.16349 -517.16349 3.8169538e-08 1.1761985e-07 -7.1254337e-08 6.81431e-08 -517.16349 0 743700 -517.16349 -517.16349 -1.3141244e-07 -7.3355158e-08 -1.5947942e-07 -1.6140274e-07 -517.16349 0 743737 -517.16349 -517.16349 -2.6013855e-09 -1.4183091e-09 3.3029199e-09 -9.6887673e-09 -517.16349 0 Loop time of 0.301037 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 = -517.162343347 -517.163489872 -517.163489872 Force two-norm initial, final = 0.854288 1.0344e-11 Force max component initial, final = 0.647286 7.67786e-12 Final line search alpha, max atom move = 1 7.67786e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23576 | 0.23576 | 0.23576 | 0.0 | 78.31 Neigh | 0.013519 | 0.013519 | 0.013519 | 0.0 | 4.49 Comm | 0.012764 | 0.012764 | 0.012764 | 0.0 | 4.24 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.18 Other | | 0.03835 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 Neighbor list builds = 47 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 : 743737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743737 -517.07662 -517.07662 551.13736 -113.67487 797.74397 969.34299 -517.07662 0 743800 -517.07902 -517.07902 -14.128331 -29.395427 2.4352745 -15.424839 -517.07902 0 743900 -517.07908 -517.07908 0.23508736 0.075695488 0.36815277 0.26141381 -517.07908 0 744000 -517.07908 -517.07908 0.081967419 0.17894761 0.16428571 -0.097331059 -517.07908 0 744100 -517.07908 -517.07908 -0.028595137 0.062173329 -0.018412853 -0.12954589 -517.07908 0 744200 -517.07908 -517.07908 0.012100491 0.020602728 -0.0074810745 0.02317982 -517.07908 0 744300 -517.07908 -517.07908 0.014554425 0.037778254 0.030604237 -0.024719217 -517.07908 0 744400 -517.07908 -517.07908 0.00067595703 -5.853577e-05 -0.00082323731 0.0029096442 -517.07908 0 744500 -517.07908 -517.07908 0.0015177242 0.0018195165 0.0012946142 0.0014390419 -517.07908 0 744600 -517.07908 -517.07908 -5.852344e-08 1.422974e-06 1.451712e-06 -3.0502563e-06 -517.07908 0 744700 -517.07908 -517.07908 -2.0016341e-08 -3.5504963e-08 4.7719494e-10 -2.5021256e-08 -517.07908 0 744701 -517.07908 -517.07908 2.0285181e-09 5.8035363e-09 5.365889e-09 -5.0838709e-09 -517.07908 0 Loop time of 0.458981 on 1 procs for 964 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.076619187 -517.079079185 -517.079079185 Force two-norm initial, final = 1.0244 9.34321e-12 Force max component initial, final = 0.768266 4.60173e-12 Final line search alpha, max atom move = 1 4.60173e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36369 | 0.36369 | 0.36369 | 0.0 | 79.24 Neigh | 0.015052 | 0.015052 | 0.015052 | 0.0 | 3.28 Comm | 0.019271 | 0.019271 | 0.019271 | 0.0 | 4.20 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.04 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.19 Other | | 0.05995 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9395 ave 9395 max 9395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9395 Ave neighs/atom = 80.9914 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 : 744701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744701 -516.97182 -516.97182 612.59648 -36.112 684.52851 1189.3729 -516.97182 0 744800 -516.97565 -516.97565 -21.29244 3.4314892 -71.894059 4.5852488 -516.97565 0 744900 -516.97566 -516.97566 -0.80265018 -1.8158831 -2.0648028 1.4727353 -516.97566 0 745000 -516.97566 -516.97566 -0.47465835 2.4197224 -2.6641668 -1.1795307 -516.97566 0 745100 -516.97566 -516.97566 0.079660773 0.10607974 -0.022556261 0.15545884 -516.97566 0 745200 -516.97566 -516.97566 0.010935196 0.015470171 0.0096964191 0.0076389987 -516.97566 0 745300 -516.97566 -516.97566 0.0013141453 0.0015371854 0.0033024547 -0.00089720422 -516.97566 0 745353 -516.97566 -516.97566 2.6083269e-06 0.00014344382 -4.6502976e-06 -0.00013096854 -516.97566 0 Loop time of 0.311928 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.971819374 -516.975663227 -516.975663227 Force two-norm initial, final = 1.12351 1.6722e-07 Force max component initial, final = 0.942923 1.13772e-07 Final line search alpha, max atom move = 1 1.13772e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23756 | 0.23756 | 0.23756 | 0.0 | 76.16 Neigh | 0.022151 | 0.022151 | 0.022151 | 0.0 | 7.10 Comm | 0.013531 | 0.013531 | 0.013531 | 0.0 | 4.34 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.18 Other | | 0.03803 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9395 ave 9395 max 9395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9395 Ave neighs/atom = 80.9914 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 : 745353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745353 -516.86535 -516.86535 729.35291 203.8106 575.45965 1408.7885 -516.86535 0 745400 -516.87099 -516.87099 -48.11573 -49.434542 -92.967546 -1.9451008 -516.87099 0 745500 -516.87124 -516.87124 8.4954664 8.7474428 7.9413604 8.797596 -516.87124 0 745600 -516.87124 -516.87124 -2.2646362 -2.9770224 -2.4534435 -1.3634426 -516.87124 0 745700 -516.87124 -516.87124 -0.33615132 -0.22510912 -0.99160949 0.20826464 -516.87124 0 745800 -516.87124 -516.87124 -0.064000497 -0.14070096 0.042466351 -0.093766885 -516.87124 0 745900 -516.87124 -516.87124 -0.06940182 0.033223475 -0.11536802 -0.12606092 -516.87124 0 746000 -516.87124 -516.87124 -0.0065604766 -0.016175277 -0.0090446898 0.0055385364 -516.87124 0 746100 -516.87124 -516.87124 -0.0010052332 -0.0018823393 0.00032835422 -0.0014617146 -516.87124 0 746200 -516.87124 -516.87124 -3.5595315e-06 -5.6095421e-06 2.0863022e-05 -2.5932074e-05 -516.87124 0 746300 -516.87124 -516.87124 -1.6313167e-09 -1.7667958e-09 4.9358233e-09 -8.0629777e-09 -516.87124 0 746338 -516.87124 -516.87124 -7.2432723e-09 8.8640632e-09 -2.2841262e-08 -7.7526183e-09 -516.87124 0 Loop time of 0.44402 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.865350345 -516.871240614 -516.871240614 Force two-norm initial, final = 1.26289 2.09099e-11 Force max component initial, final = 1.11726 1.81218e-11 Final line search alpha, max atom move = 1 1.81218e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34769 | 0.34769 | 0.34769 | 0.0 | 78.30 Neigh | 0.021605 | 0.021605 | 0.021605 | 0.0 | 4.87 Comm | 0.0188 | 0.0188 | 0.0188 | 0.0 | 4.23 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.04 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.17 Other | | 0.055 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 746338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746338 -516.7768 -516.7768 914.90047 614.57426 480.99699 1649.1302 -516.7768 0 746400 -516.78599 -516.78599 20.51635 109.13726 101.06752 -148.65573 -516.78599 0 746500 -516.78628 -516.78628 1.8535142 1.5596285 1.9811916 2.0197225 -516.78628 0 746600 -516.78629 -516.78629 -1.4938543 -2.8952321 -9.0179356 7.4316047 -516.78629 0 746700 -516.78629 -516.78629 -0.035188726 0.065627329 0.06245383 -0.23364734 -516.78629 0 746800 -516.78629 -516.78629 0.014030426 0.16006873 -0.034211633 -0.083765819 -516.78629 0 746900 -516.78629 -516.78629 0.021982019 0.010001376 0.035695999 0.020248682 -516.78629 0 746924 -516.78629 -516.78629 0.0098302839 0.042259053 0.0080967306 -0.020864932 -516.78629 0 Loop time of 0.286682 on 1 procs for 586 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 = -516.776803804 -516.786288603 -516.786288603 Force two-norm initial, final = 1.50177 4.01604e-05 Force max component initial, final = 1.30846 3.35441e-05 Final line search alpha, max atom move = 1 3.35441e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2109 | 0.2109 | 0.2109 | 0.0 | 73.57 Neigh | 0.028704 | 0.028704 | 0.028704 | 0.0 | 10.01 Comm | 0.012849 | 0.012849 | 0.012849 | 0.0 | 4.48 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.16 Other | | 0.03367 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746924 -516.72958 -516.72958 954.84522 861.63774 416.01475 1586.8832 -516.72958 0 747000 -516.73927 -516.73927 -103.2071 -81.769684 -34.305426 -193.54618 -516.73927 0 747100 -516.73942 -516.73942 -1.6878704 -1.854469 0.41949465 -3.6286369 -516.73942 0 747200 -516.73943 -516.73943 0.86157205 -0.063405691 2.9485522 -0.30043033 -516.73943 0 747300 -516.73943 -516.73943 0.081659287 0.12690352 0.037759046 0.080315297 -516.73943 0 747400 -516.73943 -516.73943 0.006836316 0.038313911 -0.014689743 -0.0031152204 -516.73943 0 747500 -516.73943 -516.73943 0.016926706 0.0094812086 0.020598428 0.02070048 -516.73943 0 747546 -516.73943 -516.73943 0.0011340903 0.00063359535 0.0019366058 0.00083206977 -516.73943 0 Loop time of 0.290078 on 1 procs for 622 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 = -516.729576785 -516.739430885 -516.739430885 Force two-norm initial, final = 1.52145 2.12432e-06 Force max component initial, final = 1.25993 1.53889e-06 Final line search alpha, max atom move = 1 1.53889e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21696 | 0.21696 | 0.21696 | 0.0 | 74.79 Neigh | 0.025844 | 0.025844 | 0.025844 | 0.0 | 8.91 Comm | 0.012688 | 0.012688 | 0.012688 | 0.0 | 4.37 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.17 Other | | 0.034 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 747546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747546 -516.71942 -516.71942 535.12609 496.44225 263.50063 845.43537 -516.71942 0 747600 -516.7221 -516.7221 3.265081 5.8176037 3.6167849 0.36085451 -516.7221 0 747700 -516.72223 -516.72223 -0.89566306 -0.58554005 -0.98127621 -1.1201729 -516.72223 0 747800 -516.72223 -516.72223 -0.15966194 -0.17001649 -0.2524503 -0.056519016 -516.72223 0 747900 -516.72223 -516.72223 -5.6397893e-05 0.0012063173 -0.0023592813 0.00098377041 -516.72223 0 748000 -516.72223 -516.72223 2.505384e-07 -2.5292072e-08 4.6121426e-07 3.1569301e-07 -516.72223 0 748055 -516.72223 -516.72223 -1.1081759e-08 -1.5070279e-07 -1.5189097e-08 1.3264661e-07 -516.72223 0 Loop time of 0.236848 on 1 procs for 509 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.719423917 -516.722230593 -516.722230593 Force two-norm initial, final = 0.831246 1.83509e-10 Force max component initial, final = 0.671766 1.19776e-10 Final line search alpha, max atom move = 1 1.19776e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1768 | 0.1768 | 0.1768 | 0.0 | 74.65 Neigh | 0.019763 | 0.019763 | 0.019763 | 0.0 | 8.34 Comm | 0.010614 | 0.010614 | 0.010614 | 0.0 | 4.48 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.18 Other | | 0.02918 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 748055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748055 -516.72281 -516.72281 -1.4243276 -27.153408 -14.700033 37.580458 -516.72281 0 748100 -516.72282 -516.72282 -0.7866667 0.75678351 1.2853439 -4.4021275 -516.72282 0 748200 -516.72282 -516.72282 -0.14881857 -0.56480066 0.64660812 -0.52826318 -516.72282 0 748300 -516.72282 -516.72282 0.091045892 -0.00085895088 0.17511669 0.098879933 -516.72282 0 748400 -516.72282 -516.72282 0.005175396 0.0056397065 -0.055592705 0.065479187 -516.72282 0 748500 -516.72282 -516.72282 -5.5384015e-06 -1.702909e-05 -3.1738617e-06 3.5877475e-06 -516.72282 0 748600 -516.72282 -516.72282 -8.0611024e-07 -2.2400536e-06 -8.5539541e-06 8.375677e-06 -516.72282 0 748700 -516.72282 -516.72282 -7.9639043e-09 -7.8935151e-09 -3.1487256e-08 1.5489058e-08 -516.72282 0 748731 -516.72282 -516.72282 4.0066707e-09 1.3072526e-09 5.1131514e-09 5.599608e-09 -516.72282 0 Loop time of 0.285075 on 1 procs for 676 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.722814139 -516.722816716 -516.722816716 Force two-norm initial, final = 0.039415 9.7347e-12 Force max component initial, final = 0.0298737 4.45121e-12 Final line search alpha, max atom move = 1 4.45121e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23228 | 0.23228 | 0.23228 | 0.0 | 81.48 Neigh | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.17 Comm | 0.011993 | 0.011993 | 0.011993 | 0.0 | 4.21 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.04 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.20 Other | | 0.03965 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748731 -516.73827 -516.73827 -527.37772 -567.79223 -288.14925 -726.19169 -516.73827 0 748800 -516.74083 -516.74083 -1.2716932 -6.2476374 15.906819 -13.474261 -516.74083 0 748900 -516.74088 -516.74088 4.2539222 3.9333568 4.9864222 3.8419877 -516.74088 0 749000 -516.74088 -516.74088 -0.49091474 -0.32215085 -0.17267421 -0.97791918 -516.74088 0 749100 -516.74088 -516.74088 0.097707579 0.065035459 0.65908615 -0.43099888 -516.74088 0 749200 -516.74088 -516.74088 -0.00025128242 0.00096159371 -0.0047796543 0.0030642133 -516.74088 0 749300 -516.74088 -516.74088 -0.00011683938 -0.00019989472 -0.00020981455 5.9191142e-05 -516.74088 0 749400 -516.74088 -516.74088 -1.3015922e-07 8.4472901e-07 1.0088714e-06 -2.2440781e-06 -516.74088 0 749500 -516.74088 -516.74088 -3.1290817e-08 -7.1662409e-08 -1.1465451e-08 -1.074459e-08 -516.74088 0 749575 -516.74088 -516.74088 -2.4534802e-09 1.5773817e-09 1.3484474e-09 -1.028627e-08 -516.74088 0 Loop time of 0.436274 on 1 procs for 844 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 = -516.73827423 -516.74088394 -516.74088394 Force two-norm initial, final = 0.79481 8.62572e-12 Force max component initial, final = 0.577268 8.17513e-12 Final line search alpha, max atom move = 1 8.17513e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34097 | 0.34097 | 0.34097 | 0.0 | 78.16 Neigh | 0.017686 | 0.017686 | 0.017686 | 0.0 | 4.05 Comm | 0.018648 | 0.018648 | 0.018648 | 0.0 | 4.27 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.18 Other | | 0.05805 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 749575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749575 -516.77835 -516.77835 -879.22208 -883.69637 -476.92239 -1277.0475 -516.77835 0 749600 -516.78553 -516.78553 254.19572 327.84826 343.93861 90.800286 -516.78553 0 749700 -516.7864 -516.7864 -12.538365 -6.2620357 -9.6396205 -21.713439 -516.7864 0 749800 -516.78641 -516.78641 -6.9607972 -9.0431641 -1.4204489 -10.418779 -516.78641 0 749900 -516.78641 -516.78641 -0.54109565 -0.69077209 -0.57094959 -0.36156528 -516.78641 0 750000 -516.78641 -516.78641 0.0067066534 0.047080952 -0.0039480082 -0.023012984 -516.78641 0 750100 -516.78641 -516.78641 0.0011161999 0.0029661257 0.00028589705 9.657691e-05 -516.78641 0 750183 -516.78641 -516.78641 -1.6625753e-05 -5.5610559e-06 -4.9063838e-05 4.7476345e-06 -516.78641 0 Loop time of 0.279077 on 1 procs for 608 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 = -516.778354759 -516.78641264 -516.78641264 Force two-norm initial, final = 1.3395 6.17803e-08 Force max component initial, final = 1.01474 3.89578e-08 Final line search alpha, max atom move = 1 3.89578e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21002 | 0.21002 | 0.21002 | 0.0 | 75.25 Neigh | 0.023175 | 0.023175 | 0.023175 | 0.0 | 8.30 Comm | 0.012283 | 0.012283 | 0.012283 | 0.0 | 4.40 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.17 Other | | 0.03306 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 750183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750183 -516.85804 -516.85804 -891.17992 -706.39049 -538.41734 -1428.7319 -516.85804 0 750200 -516.86555 -516.86555 21.073846 63.51262 -5.9443495 5.6532678 -516.86555 0 750300 -516.86685 -516.86685 3.9940285 4.6487484 -3.5258836 10.859221 -516.86685 0 750400 -516.86686 -516.86686 2.4406878 1.9362337 1.0371049 4.3487249 -516.86686 0 750500 -516.86687 -516.86687 1.3344544 0.47702616 1.6227531 1.9035838 -516.86687 0 750600 -516.86687 -516.86687 0.0033010855 0.0057293114 0.0049530407 -0.00077909576 -516.86687 0 750700 -516.86687 -516.86687 0.0015464244 0.0014808349 0.0015169579 0.0016414804 -516.86687 0 750800 -516.86687 -516.86687 7.9191084e-05 -0.00028848974 0.00017244169 0.00035362131 -516.86687 0 750900 -516.86687 -516.86687 7.1618609e-07 4.3798663e-05 3.2906512e-05 -7.4556617e-05 -516.86687 0 751000 -516.86687 -516.86687 4.586975e-08 -1.2478502e-07 1.1067066e-07 1.5172361e-07 -516.86687 0 751053 -516.86687 -516.86687 -3.038697e-09 6.2376177e-09 -1.331918e-08 -2.0345289e-09 -516.86687 0 Loop time of 0.398799 on 1 procs for 870 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 = -516.858039037 -516.866865109 -516.866865109 Force two-norm initial, final = 1.39219 1.3952e-11 Force max component initial, final = 1.13448 1.05691e-11 Final line search alpha, max atom move = 1 1.05691e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30841 | 0.30841 | 0.30841 | 0.0 | 77.33 Neigh | 0.023516 | 0.023516 | 0.023516 | 0.0 | 5.90 Comm | 0.017095 | 0.017095 | 0.017095 | 0.0 | 4.29 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.17 Other | | 0.04895 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 751053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751053 -516.95972 -516.95972 -696.10333 -282.38765 -613.33702 -1192.5853 -516.95972 0 751100 -516.96499 -516.96499 116.30181 187.07911 102.02785 59.798462 -516.96499 0 751200 -516.96522 -516.96522 -15.594864 -24.530847 -17.168961 -5.0847838 -516.96522 0 751300 -516.96522 -516.96522 0.5140961 3.3437619 4.443232 -6.2447055 -516.96522 0 751400 -516.96522 -516.96522 -0.14053816 -0.2097414 -0.10132166 -0.11055143 -516.96522 0 751500 -516.96522 -516.96522 0.0012166795 0.008747829 -0.0041128429 -0.00098494752 -516.96522 0 751524 -516.96522 -516.96522 0.0031356613 0.005889808 0.0037522777 -0.00023510197 -516.96522 0 Loop time of 0.218616 on 1 procs for 471 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 = -516.959715825 -516.965222816 -516.965222816 Force two-norm initial, final = 1.13487 5.67425e-06 Force max component initial, final = 0.946368 4.67181e-06 Final line search alpha, max atom move = 1 4.67181e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16642 | 0.16642 | 0.16642 | 0.0 | 76.13 Neigh | 0.01578 | 0.01578 | 0.01578 | 0.0 | 7.22 Comm | 0.009506 | 0.009506 | 0.009506 | 0.0 | 4.35 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.04 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.17 Other | | 0.02645 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 751524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751524 -517.05834 -517.05834 -582.82748 -45.102453 -708.7275 -994.65249 -517.05834 0 751600 -517.06187 -517.06187 -40.628823 6.908772 -88.389191 -40.40605 -517.06187 0 751700 -517.06193 -517.06193 -13.059586 -9.5042533 -9.7140052 -19.9605 -517.06193 0 751800 -517.06193 -517.06193 -0.65751271 -1.1295901 -1.3492725 0.50632448 -517.06193 0 751900 -517.06193 -517.06193 -0.26547685 -0.54865913 -0.26190435 0.014132948 -517.06193 0 752000 -517.06193 -517.06193 -0.0010461906 0.0023546281 0.012639812 -0.018133012 -517.06193 0 752100 -517.06193 -517.06193 -9.1260042e-05 7.2683744e-05 -2.3355638e-05 -0.00032310823 -517.06193 0 752186 -517.06193 -517.06193 2.356582e-05 3.3268159e-05 -6.9931995e-05 0.0001073613 -517.06193 0 Loop time of 0.297345 on 1 procs for 662 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 = -517.058342005 -517.061933931 -517.061933931 Force two-norm initial, final = 1.00598 1.0606e-07 Force max component initial, final = 0.788942 8.51526e-08 Final line search alpha, max atom move = 1 8.51526e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22974 | 0.22974 | 0.22974 | 0.0 | 77.26 Neigh | 0.017995 | 0.017995 | 0.017995 | 0.0 | 6.05 Comm | 0.013161 | 0.013161 | 0.013161 | 0.0 | 4.43 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.17 Other | | 0.03587 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752186 -517.13718 -517.13718 -513.47942 56.425735 -805.44691 -791.41707 -517.13718 0 752200 -517.139 -517.139 -27.615265 61.819527 -63.725651 -80.939671 -517.139 0 752300 -517.13939 -517.13939 -8.4327623 -5.0843131 -3.9001763 -16.313797 -517.13939 0 752400 -517.1394 -517.1394 -1.8894644 -1.0087918 -1.3779919 -3.2816096 -517.1394 0 752500 -517.1394 -517.1394 0.97248654 1.6600446 0.58994082 0.66747422 -517.1394 0 752600 -517.1394 -517.1394 -0.37274751 -0.47649532 -0.13114335 -0.51060386 -517.1394 0 752630 -517.1394 -517.1394 -0.088547668 -0.23393038 0.081676753 -0.11338938 -517.1394 0 Loop time of 0.219579 on 1 procs for 444 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.137176677 -517.139404881 -517.139404881 Force two-norm initial, final = 0.921522 0.000221117 Force max component initial, final = 0.638644 0.000185402 Final line search alpha, max atom move = 1 0.000185402 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16629 | 0.16629 | 0.16629 | 0.0 | 75.73 Neigh | 0.019733 | 0.019733 | 0.019733 | 0.0 | 8.99 Comm | 0.0091572 | 0.0091572 | 0.0091572 | 0.0 | 4.17 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.03 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.15 Other | | 0.024 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9454 ave 9454 max 9454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9454 Ave neighs/atom = 81.5 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752630 -517.18254 -517.18254 -345.76139 209.61266 -765.06208 -481.83474 -517.18254 0 752700 -517.18342 -517.18342 1.5042978 5.635454 -3.6249713 2.5024109 -517.18342 0 752800 -517.18343 -517.18343 0.93903492 0.98465197 0.93015717 0.90229562 -517.18343 0 752900 -517.18343 -517.18343 0.06738889 0.11983538 0.0055686622 0.076762631 -517.18343 0 753000 -517.18343 -517.18343 -0.00096208012 0.0098417019 -0.015149403 0.0024214605 -517.18343 0 753100 -517.18343 -517.18343 4.4172766e-05 0.0003761197 4.2698221e-05 -0.00028629962 -517.18343 0 753163 -517.18343 -517.18343 -4.6777073e-05 -1.3627038e-05 -0.00017986958 5.3165401e-05 -517.18343 0 Loop time of 0.281689 on 1 procs for 533 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.182542482 -517.183432272 -517.183432272 Force two-norm initial, final = 0.747116 1.55493e-07 Force max component initial, final = 0.606446 1.42587e-07 Final line search alpha, max atom move = 1 1.42587e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22554 | 0.22554 | 0.22554 | 0.0 | 80.07 Neigh | 0.013544 | 0.013544 | 0.013544 | 0.0 | 4.81 Comm | 0.010578 | 0.010578 | 0.010578 | 0.0 | 3.76 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.03 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.16 Other | | 0.0315 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 753163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753163 -517.18784 -517.18784 -39.266072 510.91766 -577.01643 -51.699438 -517.18784 0 753200 -517.18795 -517.18795 -1.0873794 -0.33103047 1.5378362 -4.4689438 -517.18795 0 753300 -517.18796 -517.18796 0.074989215 0.062310862 0.11219669 0.050460089 -517.18796 0 753400 -517.18796 -517.18796 -0.024916509 -0.016886362 0.0015133955 -0.059376561 -517.18796 0 753500 -517.18796 -517.18796 -4.457188e-05 -3.4765736e-05 -8.7221935e-05 -1.1727968e-05 -517.18796 0 753584 -517.18796 -517.18796 -3.4546038e-08 -7.2317201e-08 -1.0275346e-08 -2.1045566e-08 -517.18796 0 Loop time of 0.261338 on 1 procs for 421 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.187835779 -517.187955398 -517.187955398 Force two-norm initial, final = 0.612331 8.53675e-11 Force max component initial, final = 0.457297 5.72971e-11 Final line search alpha, max atom move = 1 5.72971e-11 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21442 | 0.21442 | 0.21442 | 0.0 | 82.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013721 | 0.013721 | 0.013721 | 0.0 | 5.25 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.14 Other | | 0.03278 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753584 -517.14737 -517.14737 355.40926 1028.2993 -423.06611 460.99458 -517.14737 0 753600 -517.14815 -517.14815 -59.304591 -31.957287 -136.22346 -9.73303 -517.14815 0 753700 -517.14828 -517.14828 -0.48991189 3.2775173 -2.4660054 -2.2812476 -517.14828 0 753800 -517.14828 -517.14828 0.25073057 1.1821593 -1.3144057 0.88443814 -517.14828 0 753900 -517.14828 -517.14828 0.25775787 0.53887926 0.006093237 0.2283011 -517.14828 0 754000 -517.14828 -517.14828 0.12068498 0.122059 0.15100617 0.088989765 -517.14828 0 754100 -517.14828 -517.14828 0.088143452 0.042519561 0.1298057 0.092105094 -517.14828 0 754200 -517.14828 -517.14828 -0.0036333466 -0.0058991366 -0.0018313452 -0.0031695578 -517.14828 0 754300 -517.14828 -517.14828 1.0756956e-05 6.5932353e-06 8.0179215e-06 1.7659713e-05 -517.14828 0 754400 -517.14828 -517.14828 2.9265987e-08 3.1868506e-08 3.7240809e-08 1.8688645e-08 -517.14828 0 754456 -517.14828 -517.14828 -8.813032e-09 -7.7785058e-09 -1.4021374e-09 -1.7258453e-08 -517.14828 0 Loop time of 0.402354 on 1 procs for 872 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 = -517.147365066 -517.14828186 -517.14828186 Force two-norm initial, final = 0.962088 1.69761e-11 Force max component initial, final = 0.81493 1.36784e-11 Final line search alpha, max atom move = 1 1.36784e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32357 | 0.32357 | 0.32357 | 0.0 | 80.42 Neigh | 0.014004 | 0.014004 | 0.014004 | 0.0 | 3.48 Comm | 0.01601 | 0.01601 | 0.01601 | 0.0 | 3.98 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.18 Other | | 0.04792 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 56 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 : 754456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754456 -517.06037 -517.06037 439.86227 904.518 -359.88982 774.95863 -517.06037 0 754500 -517.06247 -517.06247 3.7765198 20.908037 7.0655374 -16.644015 -517.06247 0 754600 -517.06263 -517.06263 1.556454 -5.1418654 6.1216323 3.6895952 -517.06263 0 754700 -517.06263 -517.06263 0.29276319 0.22778604 0.61885223 0.031651305 -517.06263 0 754800 -517.06263 -517.06263 0.029190408 -0.0045184 0.064057034 0.02803259 -517.06263 0 754900 -517.06263 -517.06263 -0.089067816 -0.076405655 -0.11458442 -0.076213371 -517.06263 0 755000 -517.06263 -517.06263 -4.6517665e-05 -0.00023026754 0.0007647943 -0.00067407975 -517.06263 0 755100 -517.06263 -517.06263 -2.1314616e-07 -1.1777602e-06 -5.5187257e-07 1.0901943e-06 -517.06263 0 755160 -517.06263 -517.06263 -4.3529225e-09 -3.0497942e-08 -1.3125813e-07 1.486973e-07 -517.06263 0 Loop time of 0.315687 on 1 procs for 704 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.060371198 -517.062631511 -517.062631511 Force two-norm initial, final = 1.00834 1.64769e-10 Force max component initial, final = 0.716975 1.1787e-10 Final line search alpha, max atom move = 1 1.1787e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24802 | 0.24802 | 0.24802 | 0.0 | 78.56 Neigh | 0.016212 | 0.016212 | 0.016212 | 0.0 | 5.14 Comm | 0.012839 | 0.012839 | 0.012839 | 0.0 | 4.07 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.17 Other | | 0.038 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755160 -516.94075 -516.94075 401.49186 540.67734 -324.03021 987.82846 -516.94075 0 755200 -516.94426 -516.94426 55.140817 118.17171 46.296666 0.95407397 -516.94426 0 755300 -516.94443 -516.94443 1.9335153 1.6485955 1.6352893 2.5166611 -516.94443 0 755400 -516.94443 -516.94443 0.047153956 0.091607969 -0.23001125 0.27986515 -516.94443 0 755500 -516.94443 -516.94443 0.044709956 0.046620157 0.046795569 0.040714142 -516.94443 0 755600 -516.94443 -516.94443 -0.0033441437 -0.007772489 -0.0065411322 0.0042811903 -516.94443 0 755700 -516.94443 -516.94443 -6.4344074e-06 5.8307268e-06 -2.0424661e-05 -4.7092875e-06 -516.94443 0 755703 -516.94443 -516.94443 -1.988361e-05 -2.3496694e-05 -2.179343e-05 -1.4360707e-05 -516.94443 0 Loop time of 0.259328 on 1 procs for 543 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 = -516.940753358 -516.944433542 -516.944433542 Force two-norm initial, final = 0.966932 3.05088e-08 Force max component initial, final = 0.783223 1.8632e-08 Final line search alpha, max atom move = 1 1.8632e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19801 | 0.19801 | 0.19801 | 0.0 | 76.35 Neigh | 0.016461 | 0.016461 | 0.016461 | 0.0 | 6.35 Comm | 0.01079 | 0.01079 | 0.01079 | 0.0 | 4.16 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.15 Other | | 0.03359 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9477 ave 9477 max 9477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9477 Ave neighs/atom = 81.6983 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 : 755703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755703 -516.807 -516.807 408.81901 295.35926 -271.11215 1202.2099 -516.807 0 755800 -516.81272 -516.81272 -4.1321973 -3.1710178 1.9658785 -11.191452 -516.81272 0 755900 -516.81275 -516.81275 2.9724698 2.0060223 1.518638 5.392749 -516.81275 0 756000 -516.81275 -516.81275 -1.0398117 -0.86904776 -2.5438302 0.29344283 -516.81275 0 756100 -516.81275 -516.81275 -0.47249987 -1.1419599 -1.6068549 1.3313151 -516.81275 0 756177 -516.81275 -516.81275 0.33010973 0.21094305 0.36808809 0.41129804 -516.81275 0 Loop time of 0.224959 on 1 procs for 474 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.806996122 -516.812754393 -516.812754393 Force two-norm initial, final = 1.05725 0.000469496 Force max component initial, final = 0.953476 0.000326181 Final line search alpha, max atom move = 1 0.000326181 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1685 | 0.1685 | 0.1685 | 0.0 | 74.90 Neigh | 0.021652 | 0.021652 | 0.021652 | 0.0 | 9.62 Comm | 0.0096321 | 0.0096321 | 0.0096321 | 0.0 | 4.28 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.16 Other | | 0.02476 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 756177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756177 -516.67984 -516.67984 339.41583 -83.131625 -200.16523 1301.5443 -516.67984 0 756200 -516.68626 -516.68626 231.29155 306.31253 345.1641 42.398038 -516.68626 0 756300 -516.68701 -516.68701 27.071324 43.460867 53.420183 -15.667078 -516.68701 0 756400 -516.68703 -516.68703 3.0278944 7.1715804 1.5562023 0.3559005 -516.68703 0 756500 -516.68703 -516.68703 -0.0028081939 1.8223053 -2.0700828 0.23935284 -516.68703 0 756600 -516.68703 -516.68703 -0.0013340791 0.0091446728 0.0015040674 -0.014650977 -516.68703 0 756700 -516.68703 -516.68703 -5.5490833e-06 -5.5406435e-06 -5.2315649e-06 -5.8750415e-06 -516.68703 0 756800 -516.68703 -516.68703 -3.8402447e-08 -2.3605836e-07 -1.2324654e-07 2.4409756e-07 -516.68703 0 756856 -516.68703 -516.68703 4.1133638e-10 2.7565954e-09 -1.5409028e-09 1.8316452e-11 -516.68703 0 Loop time of 0.366338 on 1 procs for 679 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.679841679 -516.687028732 -516.687028732 Force two-norm initial, final = 1.1068 1.25664e-11 Force max component initial, final = 1.03263 3.30154e-12 Final line search alpha, max atom move = 1 3.30154e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27318 | 0.27318 | 0.27318 | 0.0 | 74.57 Neigh | 0.03381 | 0.03381 | 0.03381 | 0.0 | 9.23 Comm | 0.015546 | 0.015546 | 0.015546 | 0.0 | 4.24 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.16 Other | | 0.0431 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 117 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 : 756856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756856 -516.57201 -516.57201 208.1239 -561.81425 -116.7273 1302.9132 -516.57201 0 756900 -516.57971 -516.57971 -79.917131 -33.767552 -78.078852 -127.90499 -516.57971 0 757000 -516.58006 -516.58006 1.8070927 -2.2684775 1.5514655 6.1382901 -516.58006 0 757100 -516.58006 -516.58006 -1.893095 -1.2127419 -3.1226207 -1.3439224 -516.58006 0 757200 -516.58007 -516.58007 -0.041667141 -0.034483014 -0.085346521 -0.0051718874 -516.58007 0 757300 -516.58007 -516.58007 0.0027352105 0.0025989165 0.0031619424 0.0024447724 -516.58007 0 757400 -516.58007 -516.58007 6.8159404e-05 6.6769152e-05 -4.5913021e-05 0.00018362208 -516.58007 0 757404 -516.58007 -516.58007 -4.9721446e-05 -4.9468337e-05 -0.0001497606 5.00646e-05 -516.58007 0 Loop time of 0.264532 on 1 procs for 548 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 = -516.572012805 -516.580065449 -516.580065449 Force two-norm initial, final = 1.18836 1.40804e-07 Force max component initial, final = 1.03409 1.18903e-07 Final line search alpha, max atom move = 1 1.18903e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19888 | 0.19888 | 0.19888 | 0.0 | 75.18 Neigh | 0.025371 | 0.025371 | 0.025371 | 0.0 | 9.59 Comm | 0.011117 | 0.011117 | 0.011117 | 0.0 | 4.20 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.15 Other | | 0.02868 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 105 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 : 757404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757404 -516.49622 -516.49622 138.77726 -911.09851 -20.634034 1348.0643 -516.49622 0 757500 -516.50689 -516.50689 -18.591649 -23.897625 -16.232036 -15.645287 -516.50689 0 757600 -516.50711 -516.50711 0.82936149 9.545466 -9.5013073 2.4439258 -516.50711 0 757700 -516.50712 -516.50712 -1.1253853 -0.68465547 -1.5018153 -1.189685 -516.50712 0 757800 -516.50712 -516.50712 -0.057870835 -0.099521931 -0.048126372 -0.025964202 -516.50712 0 757900 -516.50712 -516.50712 0.0043408536 -0.010223527 0.0038548746 0.019391213 -516.50712 0 757998 -516.50712 -516.50712 -0.0051389925 -0.0032039397 -0.0022323814 -0.0099806565 -516.50712 0 Loop time of 0.285977 on 1 procs for 594 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 = -516.496216575 -516.507117133 -516.507117133 Force two-norm initial, final = 1.34719 8.66268e-06 Force max component initial, final = 1.07031 7.92331e-06 Final line search alpha, max atom move = 1 7.92331e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22546 | 0.22546 | 0.22546 | 0.0 | 78.84 Neigh | 0.01641 | 0.01641 | 0.01641 | 0.0 | 5.74 Comm | 0.011341 | 0.011341 | 0.011341 | 0.0 | 3.97 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.16 Other | | 0.03224 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757998 -516.47221 -516.47221 129.95936 -1054.1667 42.75087 1401.2939 -516.47221 0 758000 -516.47285 -516.47285 391.58953 526.81188 354.80791 293.14879 -516.47285 0 758100 -516.48302 -516.48302 15.851356 -2.7835269 31.481881 18.855714 -516.48302 0 758200 -516.4831 -516.4831 2.6991237 1.3008898 4.4211539 2.3753275 -516.4831 0 758300 -516.4831 -516.4831 -0.80407917 -1.6129896 -0.28371144 -0.51553645 -516.4831 0 758400 -516.4831 -516.4831 0.13289605 -0.081100545 0.042734339 0.43705434 -516.4831 0 758500 -516.4831 -516.4831 0.031287935 0.035798165 0.019441202 0.038624436 -516.4831 0 758575 -516.4831 -516.4831 0.023760143 -0.0051527441 0.045015859 0.031417314 -516.4831 0 Loop time of 0.284344 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.472212252 -516.483101957 -516.483101957 Force two-norm initial, final = 1.44131 5.00481e-05 Force max component initial, final = 1.11321 3.57761e-05 Final line search alpha, max atom move = 1 3.57761e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21791 | 0.21791 | 0.21791 | 0.0 | 76.64 Neigh | 0.023607 | 0.023607 | 0.023607 | 0.0 | 8.30 Comm | 0.011652 | 0.011652 | 0.011652 | 0.0 | 4.10 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.16 Other | | 0.03064 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758575 -516.48312 -516.48312 0.0326671 -0.019944812 0.26617018 -0.14822406 -516.48312 0 758600 -516.48312 -516.48312 0.0053911343 0.011408929 0.033787345 -0.029022871 -516.48312 0 758700 -516.48312 -516.48312 0.00016735923 0.0044597495 0.0012767805 -0.0052344523 -516.48312 0 758800 -516.48312 -516.48312 0.00095560686 -0.0006241931 -0.00077388172 0.0042648954 -516.48312 0 758900 -516.48312 -516.48312 -0.00010982066 -0.00012547536 -0.0001153582 -8.8628412e-05 -516.48312 0 758952 -516.48312 -516.48312 2.4914634e-07 -5.3969471e-06 -1.0566826e-05 1.6711212e-05 -516.48312 0 Loop time of 0.16453 on 1 procs for 377 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.483115305 -516.483115306 -516.483115306 Force two-norm initial, final = 0.000249085 1.86562e-08 Force max component initial, final = 0.000211563 1.32828e-08 Final line search alpha, max atom move = 1 1.32828e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13907 | 0.13907 | 0.13907 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059972 | 0.0059972 | 0.0059972 | 0.0 | 3.65 Output | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.03 Modify | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.15 Other | | 0.01917 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758952 -516.48915 -516.48915 8.4434769 -825.06588 -85.842882 936.23919 -516.48915 0 759000 -516.49275 -516.49275 92.729187 21.309648 101.58093 155.29698 -516.49275 0 759100 -516.49307 -516.49307 7.8083369 6.5002579 11.839053 5.0856992 -516.49307 0 759200 -516.49308 -516.49308 -0.49682298 -1.1474644 -0.38765431 0.044649761 -516.49308 0 759300 -516.49308 -516.49308 0.085870031 -0.77165998 -0.13147382 1.1607439 -516.49308 0 759400 -516.49308 -516.49308 0.077933485 -0.044940623 0.087912504 0.19082857 -516.49308 0 759500 -516.49308 -516.49308 0.067704057 0.12602574 0.044003043 0.033083383 -516.49308 0 759600 -516.49308 -516.49308 0.0059297238 0.0019226316 0.013642783 0.0022237566 -516.49308 0 759700 -516.49308 -516.49308 0.0010549082 0.0012495073 0.0033273229 -0.0014121057 -516.49308 0 759800 -516.49308 -516.49308 2.0757328e-06 1.8079466e-05 1.1770697e-05 -2.3622965e-05 -516.49308 0 759830 -516.49308 -516.49308 4.3033101e-05 2.3739014e-05 4.8027934e-05 5.7332354e-05 -516.49308 0 Loop time of 0.46955 on 1 procs for 878 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 = -516.489154652 -516.493079576 -516.493079576 Force two-norm initial, final = 1.02294 6.25e-08 Force max component initial, final = 0.744162 4.55605e-08 Final line search alpha, max atom move = 1 4.55605e-08 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38135 | 0.38135 | 0.38135 | 0.0 | 81.22 Neigh | 0.013479 | 0.013479 | 0.013479 | 0.0 | 2.87 Comm | 0.017824 | 0.017824 | 0.017824 | 0.0 | 3.80 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.17 Other | | 0.05595 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 759830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759830 -516.5236 -516.5236 -106.78092 -682.25458 -175.37207 537.2839 -516.5236 0 759900 -516.5247 -516.5247 -63.86061 -75.987122 -66.276101 -49.318607 -516.5247 0 760000 -516.52474 -516.52474 0.44040242 0.6163345 -0.8532041 1.5580769 -516.52474 0 760100 -516.52474 -516.52474 0.12007838 0.158596 0.12895149 0.07268765 -516.52474 0 760200 -516.52474 -516.52474 0.0025472234 3.2246052e-05 -0.0012264439 0.008835868 -516.52474 0 760300 -516.52474 -516.52474 -0.00319699 -0.0055246798 -0.0024502802 -0.0016160099 -516.52474 0 760394 -516.52474 -516.52474 -2.5494696e-05 -3.1533066e-05 -3.4822445e-05 -1.0128578e-05 -516.52474 0 Loop time of 0.277637 on 1 procs for 564 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 = -516.523603999 -516.524739676 -516.524739676 Force two-norm initial, final = 0.718147 3.87763e-08 Force max component initial, final = 0.542401 2.76847e-08 Final line search alpha, max atom move = 1 2.76847e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2207 | 0.2207 | 0.2207 | 0.0 | 79.49 Neigh | 0.015148 | 0.015148 | 0.015148 | 0.0 | 5.46 Comm | 0.010757 | 0.010757 | 0.010757 | 0.0 | 3.87 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.15 Other | | 0.03054 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 760394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760394 -516.56576 -516.56576 -250.09967 -672.23686 -244.80022 166.73807 -516.56576 0 760400 -516.56588 -516.56588 -213.36531 -264.99522 -166.04328 -209.05743 -516.56588 0 760500 -516.56592 -516.56592 -0.74359622 -1.6761534 -0.39055222 -0.16408301 -516.56592 0 760600 -516.56592 -516.56592 0.071711589 0.13037312 -0.034992988 0.11975464 -516.56592 0 760700 -516.56592 -516.56592 0.025167025 -0.077825433 0.094251302 0.059075207 -516.56592 0 760800 -516.56592 -516.56592 0.0093616736 0.00051197987 0.062254561 -0.03468152 -516.56592 0 760900 -516.56592 -516.56592 0.0051024793 0.0064425328 0.0035146735 0.0053502316 -516.56592 0 760973 -516.56592 -516.56592 -3.5172782e-06 -1.0982646e-05 -3.1786935e-06 3.6095048e-06 -516.56592 0 Loop time of 0.261364 on 1 procs for 579 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 = -516.565759585 -516.565921417 -516.565921417 Force two-norm initial, final = 0.586026 3.11171e-08 Force max component initial, final = 0.534445 8.7323e-09 Final line search alpha, max atom move = 1 8.7323e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21197 | 0.21197 | 0.21197 | 0.0 | 81.10 Neigh | 0.0080023 | 0.0080023 | 0.0080023 | 0.0 | 3.06 Comm | 0.010229 | 0.010229 | 0.010229 | 0.0 | 3.91 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.04 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.17 Other | | 0.03063 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 760973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760973 -516.60582 -516.60582 -393.96419 -713.45271 -300.55747 -167.88239 -516.60582 0 761000 -516.60594 -516.60594 -4.5151266 -6.6793796 -8.3582347 1.4922344 -516.60594 0 761100 -516.60594 -516.60594 -0.050538946 -0.067861134 -0.047653551 -0.036102154 -516.60594 0 761129 -516.60594 -516.60594 0.092762383 0.0084658035 0.18860494 0.081216406 -516.60594 0 Loop time of 0.074754 on 1 procs for 156 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.605824466 -516.605944533 -516.605944533 Force two-norm initial, final = 0.630659 0.000208212 Force max component initial, final = 0.567146 0.000149899 Final line search alpha, max atom move = 1 0.000149899 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057797 | 0.057797 | 0.057797 | 0.0 | 77.32 Neigh | 0.005528 | 0.005528 | 0.005528 | 0.0 | 7.39 Comm | 0.0030348 | 0.0030348 | 0.0030348 | 0.0 | 4.06 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.05 Modify | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.17 Other | | 0.008227 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761129 -516.63676 -516.63676 -380.24906 -637.11809 -271.623 -232.00611 -516.63676 0 761200 -516.63693 -516.63693 -1.3417732 0.52931342 -0.14777061 -4.4068624 -516.63693 0 761300 -516.63693 -516.63693 -0.032329474 -0.22296448 0.16965385 -0.043677787 -516.63693 0 761400 -516.63693 -516.63693 -0.12750084 -0.68691984 -0.09046338 0.3948807 -516.63693 0 761500 -516.63693 -516.63693 0.082606967 0.093097417 0.087052842 0.067670641 -516.63693 0 761600 -516.63693 -516.63693 8.6273329e-05 -3.5385825e-05 9.6884386e-05 0.00019732143 -516.63693 0 761700 -516.63693 -516.63693 1.8679082e-05 2.4472276e-05 1.2449256e-05 1.9115716e-05 -516.63693 0 761722 -516.63693 -516.63693 -7.6452798e-07 -6.4800548e-07 -5.5989017e-07 -1.0856883e-06 -516.63693 0 Loop time of 0.275839 on 1 procs for 593 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.636758743 -516.636926349 -516.636926349 Force two-norm initial, final = 0.582762 1.69945e-09 Force max component initial, final = 0.506358 8.62689e-10 Final line search alpha, max atom move = 1 8.62689e-10 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22581 | 0.22581 | 0.22581 | 0.0 | 81.86 Neigh | 0.0045817 | 0.0045817 | 0.0045817 | 0.0 | 1.66 Comm | 0.010738 | 0.010738 | 0.010738 | 0.0 | 3.89 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.21 Other | | 0.03405 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 761722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761722 -516.65788 -516.65788 -236.27579 -427.67734 -180.04256 -101.10746 -516.65788 0 761800 -516.65792 -516.65792 -0.43557932 0.78806608 -0.65804645 -1.4367576 -516.65792 0 761900 -516.65792 -516.65792 0.10811179 0.093886501 -0.70703473 0.9374836 -516.65792 0 762000 -516.65792 -516.65792 -0.022670587 0.01392769 -0.1212206 0.039281144 -516.65792 0 762027 -516.65792 -516.65792 -0.011297483 -0.032410504 0.063580928 -0.065062873 -516.65792 0 Loop time of 0.136754 on 1 procs for 305 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 = -516.657880977 -516.6579232 -516.6579232 Force two-norm initial, final = 0.37792 8.33486e-05 Force max component initial, final = 0.339832 5.16918e-05 Final line search alpha, max atom move = 1 5.16918e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11372 | 0.11372 | 0.11372 | 0.0 | 83.16 Neigh | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.77 Comm | 0.0052531 | 0.0052531 | 0.0052531 | 0.0 | 3.84 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.03 Modify | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.17 Other | | 0.01644 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 762027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762027 -516.6702 -516.6702 -117.70226 -231.96452 -97.747325 -23.394942 -516.6702 0 762100 -516.67021 -516.67021 0.54604593 1.4855577 0.60718177 -0.45460167 -516.67021 0 762200 -516.67021 -516.67021 0.085106235 -0.12674696 0.069401963 0.3126637 -516.67021 0 762300 -516.67021 -516.67021 0.034253412 0.11294854 0.018071727 -0.028260026 -516.67021 0 762400 -516.67021 -516.67021 -0.0031294175 -0.0034398738 -0.0038535074 -0.0020948714 -516.67021 0 762500 -516.67021 -516.67021 -4.4301905e-06 -9.7823256e-07 -7.1674054e-07 -1.1595598e-05 -516.67021 0 762600 -516.67021 -516.67021 1.8643904e-07 -5.7107524e-08 4.679858e-07 1.4843885e-07 -516.67021 0 762700 -516.67021 -516.67021 1.4454612e-08 3.9193193e-08 3.5836496e-08 -3.1665852e-08 -516.67021 0 762704 -516.67021 -516.67021 -7.1977505e-09 -5.9923075e-10 1.4234397e-09 -2.2417461e-08 -516.67021 0 Loop time of 0.290111 on 1 procs for 677 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 = -516.67019882 -516.670206078 -516.670206078 Force two-norm initial, final = 0.200877 2.15118e-11 Force max component initial, final = 0.184296 1.78093e-11 Final line search alpha, max atom move = 1 1.78093e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24231 | 0.24231 | 0.24231 | 0.0 | 83.52 Neigh | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.35 Comm | 0.011006 | 0.011006 | 0.011006 | 0.0 | 3.79 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.18 Other | | 0.03517 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 762704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762704 -516.67401 -516.67401 -35.677345 -71.101776 -30.020914 -5.9093463 -516.67401 0 762800 -516.67401 -516.67401 -0.062662123 -0.094396283 -0.052067742 -0.041522346 -516.67401 0 762900 -516.67401 -516.67401 -0.040293049 -0.047258375 -0.048375141 -0.025245632 -516.67401 0 763000 -516.67401 -516.67401 -0.013475455 -0.033937189 0.0069179169 -0.013407095 -516.67401 0 763100 -516.67401 -516.67401 -0.00012014842 0.0016185328 -0.0020363441 5.7366059e-05 -516.67401 0 763200 -516.67401 -516.67401 -2.2521874e-07 -2.4609666e-07 -2.2510331e-07 -2.0445626e-07 -516.67401 0 763242 -516.67401 -516.67401 5.8068946e-08 2.3625348e-07 3.862522e-07 -4.4829884e-07 -516.67401 0 Loop time of 0.230479 on 1 procs for 538 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 = -516.674013323 -516.674013979 -516.674013979 Force two-norm initial, final = 0.0614988 5.09111e-10 Force max component initial, final = 0.0564869 3.56143e-10 Final line search alpha, max atom move = 1 3.56143e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19313 | 0.19313 | 0.19313 | 0.0 | 83.79 Neigh | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.23 Comm | 0.008625 | 0.008625 | 0.008625 | 0.0 | 3.74 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.17 Other | | 0.02774 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 763242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763242 -516.66927 -516.66927 44.468061 88.588449 37.40972 7.4060129 -516.66927 0 763300 -516.66927 -516.66927 -0.23175143 0.26267353 -0.57564747 -0.38228036 -516.66927 0 763400 -516.66927 -516.66927 -0.07108656 -0.12517278 -0.11802411 0.029937212 -516.66927 0 763481 -516.66927 -516.66927 0.036896156 0.054570047 0.017989162 0.038129258 -516.66927 0 Loop time of 0.107175 on 1 procs for 239 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 = -516.669269191 -516.669270211 -516.669270211 Force two-norm initial, final = 0.0766267 6.06891e-05 Force max component initial, final = 0.070378 4.33523e-05 Final line search alpha, max atom move = 1 4.33523e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089648 | 0.089648 | 0.089648 | 0.0 | 83.65 Neigh | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.45 Comm | 0.0040162 | 0.0040162 | 0.0040162 | 0.0 | 3.75 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.03 Modify | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.21 Other | | 0.01278 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 763481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763481 -516.65606 -516.65606 127.75887 250.59075 105.67505 27.010794 -516.65606 0 763500 -516.65606 -516.65606 -3.0279694 -5.6651844 -5.1575299 1.738806 -516.65606 0 763600 -516.65606 -516.65606 0.94020979 -0.32572814 2.1340076 1.0123499 -516.65606 0 763700 -516.65606 -516.65606 -0.1210509 -0.057333891 -0.10857986 -0.19723893 -516.65606 0 763800 -516.65606 -516.65606 0.0086973201 0.1296308 -0.1302927 0.026753859 -516.65606 0 763900 -516.65606 -516.65606 0.00065027849 0.00012543344 0.00080138344 0.0010240186 -516.65606 0 764000 -516.65606 -516.65606 3.8557014e-06 0.00013096335 -4.1780426e-05 -7.7615816e-05 -516.65606 0 764021 -516.65606 -516.65606 -9.2380353e-06 -3.0900249e-05 -2.2566679e-05 2.5752822e-05 -516.65606 0 Loop time of 0.277465 on 1 procs for 540 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 = -516.656055347 -516.656063982 -516.656063982 Force two-norm initial, final = 0.217158 3.67309e-08 Force max component initial, final = 0.199083 2.45487e-08 Final line search alpha, max atom move = 1 2.45487e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22843 | 0.22843 | 0.22843 | 0.0 | 82.33 Neigh | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.52 Comm | 0.010682 | 0.010682 | 0.010682 | 0.0 | 3.85 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.04 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.19 Other | | 0.03629 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 764021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764021 -516.63398 -516.63398 252.65991 452.32349 190.84519 114.81105 -516.63398 0 764100 -516.63403 -516.63403 0.024960007 -6.7704831 7.8143114 -0.96894824 -516.63403 0 764190 -516.63403 -516.63403 0.021171779 0.012510983 0.0061607274 0.044843627 -516.63403 0 Loop time of 0.078547 on 1 procs for 169 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 = -516.633981412 -516.634032538 -516.634032538 Force two-norm initial, final = 0.401272 0.000127577 Force max component initial, final = 0.359375 3.56338e-05 Final line search alpha, max atom move = 1 3.56338e-05 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062795 | 0.062795 | 0.062795 | 0.0 | 79.95 Neigh | 0.0034935 | 0.0034935 | 0.0034935 | 0.0 | 4.45 Comm | 0.0032146 | 0.0032146 | 0.0032146 | 0.0 | 4.09 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.02 Modify | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.15 Other | | 0.008915 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 764190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764190 -516.60172 -516.60172 390.80974 654.71337 280.57634 237.13952 -516.60172 0 764200 -516.60187 -516.60187 1.9148707 5.104781 -87.173798 87.813629 -516.60187 0 764300 -516.6019 -516.6019 2.1297771 2.6109457 2.3055166 1.4728691 -516.6019 0 764400 -516.6019 -516.6019 0.31729829 0.8613335 0.66890132 -0.57833994 -516.6019 0 764500 -516.6019 -516.6019 0.0041187105 0.0056947234 0.0049922696 0.0016691385 -516.6019 0 764600 -516.6019 -516.6019 0.00030535589 0.00026339422 0.00026376231 0.00038891115 -516.6019 0 764696 -516.6019 -516.6019 -5.7415205e-09 -8.688796e-09 -1.5004865e-08 6.4690997e-09 -516.6019 0 Loop time of 0.229073 on 1 procs for 506 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.601721931 -516.601900571 -516.601900571 Force two-norm initial, final = 0.59883 2.98254e-11 Force max component initial, final = 0.520245 1.19254e-11 Final line search alpha, max atom move = 1 1.19254e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18726 | 0.18726 | 0.18726 | 0.0 | 81.75 Neigh | 0.005564 | 0.005564 | 0.005564 | 0.0 | 2.43 Comm | 0.0088282 | 0.0088282 | 0.0088282 | 0.0 | 3.85 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.17 Other | | 0.02696 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 764696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764696 -516.56116 -516.56116 371.68577 700.67277 292.90347 121.48107 -516.56116 0 764700 -516.56122 -516.56122 -16.919948 -23.706897 24.514189 -51.567135 -516.56122 0 764800 -516.56125 -516.56125 0.61331329 3.0771513 2.4289798 -3.6661912 -516.56125 0 764900 -516.56125 -516.56125 0.14727773 -0.41910149 1.3139499 -0.45301522 -516.56125 0 765000 -516.56125 -516.56125 0.20889734 -0.240287 0.92469688 -0.057717871 -516.56125 0 765055 -516.56125 -516.56125 0.22184002 0.2056337 0.20824229 0.25164407 -516.56125 0 Loop time of 0.179793 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.561160179 -516.561253031 -516.561253031 Force two-norm initial, final = 0.611689 0.000351447 Force max component initial, final = 0.556883 0.000200049 Final line search alpha, max atom move = 1 0.000200049 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14569 | 0.14569 | 0.14569 | 0.0 | 81.03 Neigh | 0.0051877 | 0.0051877 | 0.0051877 | 0.0 | 2.89 Comm | 0.0068746 | 0.0068746 | 0.0068746 | 0.0 | 3.82 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.04 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.17 Other | | 0.02166 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765055 -516.52038 -516.52038 251.58786 682.87319 244.97753 -173.08715 -516.52038 0 765100 -516.52056 -516.52056 -1.0877985 -0.68820925 -1.1044728 -1.4707135 -516.52056 0 765200 -516.52057 -516.52057 0.084747307 0.99425918 -0.68310997 -0.056907283 -516.52057 0 765300 -516.52057 -516.52057 -0.42616344 -0.51328116 -0.53930659 -0.22590257 -516.52057 0 765400 -516.52057 -516.52057 0.0037088034 0.020239645 -0.0014554706 -0.0076577638 -516.52057 0 765500 -516.52057 -516.52057 -3.0957728e-05 -0.00012435414 7.7345785e-05 -4.586483e-05 -516.52057 0 765600 -516.52057 -516.52057 -3.4502454e-07 -1.0437398e-06 -7.1132679e-07 7.1999301e-07 -516.52057 0 765625 -516.52057 -516.52057 -9.1551836e-08 -1.4773686e-08 4.1997525e-08 -3.0187935e-07 -516.52057 0 Loop time of 0.268071 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 = -516.520379343 -516.520569819 -516.520569819 Force two-norm initial, final = 0.595012 1.22397e-09 Force max component initial, final = 0.542847 2.64409e-10 Final line search alpha, max atom move = 1 2.64409e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22286 | 0.22286 | 0.22286 | 0.0 | 83.14 Neigh | 0.0045002 | 0.0045002 | 0.0045002 | 0.0 | 1.68 Comm | 0.0098608 | 0.0098608 | 0.0098608 | 0.0 | 3.68 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.03 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.16 Other | | 0.03033 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765625 -516.48956 -516.48956 147.71759 724.36894 191.09812 -472.31429 -516.48956 0 765700 -516.49066 -516.49066 -16.760179 -28.623394 -4.1584237 -17.49872 -516.49066 0 765800 -516.49067 -516.49067 -0.6496586 -1.3814359 -0.39443298 -0.17310697 -516.49067 0 765900 -516.49067 -516.49067 -0.27094956 -0.16304144 -0.49170504 -0.15810219 -516.49067 0 766000 -516.49067 -516.49067 0.0031777218 0.0093377067 -0.0013730375 0.0015684962 -516.49067 0 766100 -516.49067 -516.49067 0.00037289526 0.00084915336 0.00032995432 -6.0421898e-05 -516.49067 0 766144 -516.49067 -516.49067 0.00057024352 0.00093820981 -0.00022024226 0.00099276301 -516.49067 0 Loop time of 0.256749 on 1 procs for 519 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 = -516.489562339 -516.490672094 -516.490672094 Force two-norm initial, final = 0.714856 1.10659e-06 Force max component initial, final = 0.575895 7.89446e-07 Final line search alpha, max atom move = 1 7.89446e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20726 | 0.20726 | 0.20726 | 0.0 | 80.72 Neigh | 0.011131 | 0.011131 | 0.011131 | 0.0 | 4.34 Comm | 0.0096738 | 0.0096738 | 0.0096738 | 0.0 | 3.77 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.16 Other | | 0.02819 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 766144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766144 -516.48037 -516.48037 86.122263 896.65124 126.97665 -765.2611 -516.48037 0 766200 -516.48362 -516.48362 -50.498429 -69.265165 -48.927962 -33.302159 -516.48362 0 766300 -516.48383 -516.48383 -5.1560918 -14.216998 -5.8322478 4.5809706 -516.48383 0 766400 -516.48384 -516.48384 1.161536 0.94621474 1.4668713 1.0715218 -516.48384 0 766500 -516.48384 -516.48384 -0.47066589 -0.14651099 -0.25279493 -1.0126917 -516.48384 0 766600 -516.48384 -516.48384 -0.14902062 0.034544012 -0.065263965 -0.41634191 -516.48384 0 766700 -516.48384 -516.48384 -0.12188705 -0.33404782 0.21764029 -0.24925361 -516.48384 0 766800 -516.48384 -516.48384 0.0040923472 -0.0010447415 0.008634402 0.0046873811 -516.48384 0 766879 -516.48384 -516.48384 0.001845857 0.00092684288 0.0035438074 0.0010669209 -516.48384 0 Loop time of 0.363741 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 = -516.480373616 -516.483840298 -516.483840298 Force two-norm initial, final = 0.962812 3.71645e-06 Force max component initial, final = 0.712839 2.81681e-06 Final line search alpha, max atom move = 1 2.81681e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28825 | 0.28825 | 0.28825 | 0.0 | 79.25 Neigh | 0.021127 | 0.021127 | 0.021127 | 0.0 | 5.81 Comm | 0.013856 | 0.013856 | 0.013856 | 0.0 | 3.81 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.15 Other | | 0.03984 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766879 -516.50314 -516.50314 -10.320565 1093.1175 20.870007 -1144.9492 -516.50314 0 766900 -516.51053 -516.51053 528.88093 846.68712 476.9172 263.03846 -516.51053 0 767000 -516.51296 -516.51296 42.638098 91.356361 141.62903 -105.07109 -516.51296 0 767100 -516.51298 -516.51298 -0.038540723 8.6071456 -2.1151002 -6.6076676 -516.51298 0 767200 -516.51298 -516.51298 0.031087639 0.17590289 0.19081378 -0.27345375 -516.51298 0 767300 -516.51298 -516.51298 0.041361725 -0.023458259 0.14883884 -0.0012954109 -516.51298 0 767400 -516.51298 -516.51298 0.045069106 -0.026191188 0.079017879 0.082380627 -516.51298 0 767500 -516.51298 -516.51298 0.009582455 0.015532427 0.0081430931 0.0050718446 -516.51298 0 767590 -516.51298 -516.51298 -0.00014625695 -0.0001104467 -0.00022208178 -0.00010624239 -516.51298 0 Loop time of 0.34408 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 = -516.503137944 -516.512984655 -516.512984655 Force two-norm initial, final = 1.29185 2.36687e-07 Force max component initial, final = 0.910022 1.76427e-07 Final line search alpha, max atom move = 1 1.76427e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26371 | 0.26371 | 0.26371 | 0.0 | 76.64 Neigh | 0.027801 | 0.027801 | 0.027801 | 0.0 | 8.08 Comm | 0.013882 | 0.013882 | 0.013882 | 0.0 | 4.03 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.16 Other | | 0.03805 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 767590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767590 -516.57955 -516.57955 -281.54744 735.95309 -28.701756 -1551.8937 -516.57955 0 767600 -516.58849 -516.58849 -1142.7418 -791.45711 -1970.4793 -666.28887 -516.58849 0 767700 -516.59338 -516.59338 -401.95833 -289.60864 -434.01546 -482.25089 -516.59338 0 767800 -516.59359 -516.59359 -0.58848788 0.57263347 -1.3043139 -1.0337832 -516.59359 0 767900 -516.59359 -516.59359 2.2903952 2.3363824 3.7962014 0.73860184 -516.59359 0 768000 -516.59359 -516.59359 0.39748899 1.0540608 -0.69741812 0.83582428 -516.59359 0 768100 -516.59359 -516.59359 0.04220437 0.041541516 0.06971183 0.015359764 -516.59359 0 768200 -516.59359 -516.59359 0.03045292 0.087252811 -0.00019941145 0.0043053601 -516.59359 0 768300 -516.59359 -516.59359 0.017017168 -0.092297731 -0.035243513 0.17859275 -516.59359 0 768400 -516.59359 -516.59359 0.00042800114 0.00096089995 0.00051096345 -0.00018785997 -516.59359 0 768500 -516.59359 -516.59359 2.1623058e-07 3.3847918e-07 1.5801212e-07 1.5220044e-07 -516.59359 0 768600 -516.59359 -516.59359 5.8180582e-08 1.0065624e-07 2.9000855e-08 4.4884655e-08 -516.59359 0 768647 -516.59359 -516.59359 -2.5852138e-09 -2.7135816e-09 -2.3183262e-09 -2.7237336e-09 -516.59359 0 Loop time of 0.488679 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.579554515 -516.593593439 -516.593593439 Force two-norm initial, final = 1.42226 4.34734e-12 Force max component initial, final = 1.23271 2.16386e-12 Final line search alpha, max atom move = 1 2.16386e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39216 | 0.39216 | 0.39216 | 0.0 | 80.25 Neigh | 0.017864 | 0.017864 | 0.017864 | 0.0 | 3.66 Comm | 0.019651 | 0.019651 | 0.019651 | 0.0 | 4.02 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.17 Other | | 0.05804 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 768647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768647 -516.69995 -516.69995 -303.72663 438.81769 88.114486 -1438.1121 -516.69995 0 768700 -516.70925 -516.70925 50.98514 88.731877 20.469822 43.75372 -516.70925 0 768800 -516.7097 -516.7097 -5.673945 -2.5977969 -2.158109 -12.265929 -516.7097 0 768900 -516.70971 -516.70971 -1.8505006 -5.0836175 3.755253 -4.2231374 -516.70971 0 769000 -516.70971 -516.70971 0.53502817 0.12583697 7.5162303 -6.0369828 -516.70971 0 769100 -516.70971 -516.70971 -0.0059941422 -0.026731519 -0.026064993 0.034814085 -516.70971 0 769195 -516.70971 -516.70971 0.017523218 0.022866215 0.022387737 0.0073157015 -516.70971 0 Loop time of 0.281536 on 1 procs for 548 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 = -516.699952864 -516.70970668 -516.70970668 Force two-norm initial, final = 1.2543 2.63214e-05 Force max component initial, final = 1.14158 1.81402e-05 Final line search alpha, max atom move = 1 1.81402e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21824 | 0.21824 | 0.21824 | 0.0 | 77.52 Neigh | 0.017428 | 0.017428 | 0.017428 | 0.0 | 6.19 Comm | 0.011757 | 0.011757 | 0.011757 | 0.0 | 4.18 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.16 Other | | 0.03358 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769195 -516.83674 -516.83674 -399.25652 -18.26943 180.83121 -1360.3313 -516.83674 0 769200 -516.84152 -516.84152 -946.8952 -701.38114 -641.8687 -1497.4358 -516.84152 0 769300 -516.8444 -516.8444 12.576614 11.73876 12.791439 13.199643 -516.8444 0 769400 -516.84446 -516.84446 -1.0223161 -8.7643805 6.1130118 -0.4155797 -516.84446 0 769500 -516.84447 -516.84447 -0.2474196 -0.32051347 -0.19215626 -0.22958906 -516.84447 0 769600 -516.84447 -516.84447 0.0099631059 0.015048094 0.014838671 2.5526578e-06 -516.84447 0 769700 -516.84447 -516.84447 0.00045661908 0.00063314143 0.0019327108 -0.001195995 -516.84447 0 769742 -516.84447 -516.84447 0.00018434512 0.00068557194 -8.2641304e-05 -4.9895283e-05 -516.84447 0 Loop time of 0.281645 on 1 procs for 547 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 = -516.836741792 -516.844468805 -516.844468805 Force two-norm initial, final = 1.14814 5.5125e-07 Force max component initial, final = 1.07935 5.43748e-07 Final line search alpha, max atom move = 1 5.43748e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20636 | 0.20636 | 0.20636 | 0.0 | 73.27 Neigh | 0.03125 | 0.03125 | 0.03125 | 0.0 | 11.10 Comm | 0.012253 | 0.012253 | 0.012253 | 0.0 | 4.35 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.15 Other | | 0.03126 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 769742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769742 -516.97703 -516.97703 -442.32666 -376.51452 257.36012 -1207.8256 -516.97703 0 769800 -516.98232 -516.98232 71.453197 86.886901 40.762053 86.710637 -516.98232 0 769900 -516.98253 -516.98253 1.9382436 5.4586745 -1.3015288 1.6575852 -516.98253 0 770000 -516.98253 -516.98253 0.1242597 1.1549042 -0.77350762 -0.0086175172 -516.98253 0 770100 -516.98253 -516.98253 -0.29748556 -0.38277439 -0.36599524 -0.14368704 -516.98253 0 770200 -516.98253 -516.98253 0.023558397 0.047193918 0.017621301 0.0058599718 -516.98253 0 770300 -516.98253 -516.98253 0.00072225145 -0.0038519563 0.0085152186 -0.0024965079 -516.98253 0 770400 -516.98253 -516.98253 0.0072715008 0.0002811541 0.0014475443 0.020085804 -516.98253 0 770500 -516.98253 -516.98253 0.00040884183 0.00070856329 0.00020627914 0.00031168306 -516.98253 0 770531 -516.98253 -516.98253 -2.100935e-08 -3.9581553e-07 -5.2135862e-07 8.5414611e-07 -516.98253 0 Loop time of 0.366531 on 1 procs for 789 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.977025627 -516.982532744 -516.982532744 Force two-norm initial, final = 1.07495 1.48563e-09 Force max component initial, final = 0.957969 6.77511e-10 Final line search alpha, max atom move = 1 6.77511e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28894 | 0.28894 | 0.28894 | 0.0 | 78.83 Neigh | 0.019558 | 0.019558 | 0.019558 | 0.0 | 5.34 Comm | 0.014762 | 0.014762 | 0.014762 | 0.0 | 4.03 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.17 Other | | 0.04254 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770531 -517.0996 -517.0996 -423.78976 -611.28825 314.88935 -974.97039 -517.0996 0 770600 -517.10286 -517.10286 4.2628142 -0.030700754 -0.53678649 13.35593 -517.10286 0 770700 -517.10292 -517.10292 -1.0802258 1.6103783 -1.8538309 -2.9972248 -517.10292 0 770800 -517.10292 -517.10292 0.9580775 -1.6463206 1.6833811 2.837172 -517.10292 0 770900 -517.10292 -517.10292 -0.0065054574 -0.026186597 0.021889944 -0.01521972 -517.10292 0 771000 -517.10292 -517.10292 0.0085945079 0.0083566267 0.010991991 0.0064349063 -517.10292 0 771100 -517.10292 -517.10292 0.0018582486 0.0097922742 0.0017537275 -0.005971256 -517.10292 0 771200 -517.10292 -517.10292 0.0001245934 0.00013876058 0.00028102441 -4.6004784e-05 -517.10292 0 771300 -517.10292 -517.10292 -7.1177776e-07 -9.4055338e-07 -5.0430769e-07 -6.9047221e-07 -517.10292 0 771400 -517.10292 -517.10292 -1.0048555e-07 -1.0051634e-07 -1.7326687e-07 -2.7673434e-08 -517.10292 0 771500 -517.10292 -517.10292 2.5739694e-09 -4.7975413e-09 7.3586626e-09 5.160787e-09 -517.10292 0 771535 -517.10292 -517.10292 -4.9895734e-09 -1.7186214e-09 -5.5446713e-09 -7.7054276e-09 -517.10292 0 Loop time of 0.467796 on 1 procs for 1004 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 = -517.099602163 -517.102922817 -517.102922817 Force two-norm initial, final = 0.982199 8.08837e-12 Force max component initial, final = 0.773036 6.10975e-12 Final line search alpha, max atom move = 1 6.10975e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37552 | 0.37552 | 0.37552 | 0.0 | 80.27 Neigh | 0.018319 | 0.018319 | 0.018319 | 0.0 | 3.92 Comm | 0.018608 | 0.018608 | 0.018608 | 0.0 | 3.98 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.16 Other | | 0.05444 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 771535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771535 -517.18521 -517.18521 -461.38815 -972.37043 353.26182 -765.05584 -517.18521 0 771600 -517.18717 -517.18717 -6.0390167 -16.067842 -2.8900331 0.84082511 -517.18717 0 771700 -517.18722 -517.18722 -1.4633697 11.107486 -1.2318052 -14.26579 -517.18722 0 771800 -517.18722 -517.18722 -0.2319672 0.3317293 -0.90588815 -0.12174276 -517.18722 0 771900 -517.18722 -517.18722 0.00045807636 0.00046164498 0.00047692497 0.00043565912 -517.18722 0 771942 -517.18722 -517.18722 -0.00028664292 0.0018673975 0.0045929592 -0.0073202855 -517.18722 0 Loop time of 0.190834 on 1 procs for 407 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 = -517.185211757 -517.187218865 -517.187218865 Force two-norm initial, final = 1.04048 7.04081e-06 Force max component initial, final = 0.770783 5.80241e-06 Final line search alpha, max atom move = 1 5.80241e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14692 | 0.14692 | 0.14692 | 0.0 | 76.99 Neigh | 0.014874 | 0.014874 | 0.014874 | 0.0 | 7.79 Comm | 0.0077364 | 0.0077364 | 0.0077364 | 0.0 | 4.05 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.16 Other | | 0.02094 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 771942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771942 -517.22244 -517.22244 -321.79743 -983.70423 437.57905 -419.26711 -517.22244 0 772000 -517.22315 -517.22315 -21.703155 -57.154903 22.29855 -30.253111 -517.22315 0 772100 -517.22317 -517.22317 -1.2755782 4.4892107 -2.8941613 -5.4217842 -517.22317 0 772200 -517.22317 -517.22317 0.040612795 0.16868992 -0.055948968 0.0090974293 -517.22317 0 772300 -517.22317 -517.22317 0.0011223121 0.0029050202 0.00074236924 -0.00028045309 -517.22317 0 772400 -517.22317 -517.22317 9.6026431e-06 2.3190732e-05 -5.7943362e-06 1.1411534e-05 -517.22317 0 772484 -517.22317 -517.22317 3.4622032e-08 -2.6013878e-07 -8.5134034e-08 4.4913891e-07 -517.22317 0 Loop time of 0.275684 on 1 procs for 542 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 = -517.22244096 -517.223173338 -517.223173338 Force two-norm initial, final = 0.922301 4.22325e-10 Force max component initial, final = 0.77958 3.55912e-10 Final line search alpha, max atom move = 1 3.55912e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22055 | 0.22055 | 0.22055 | 0.0 | 80.00 Neigh | 0.013439 | 0.013439 | 0.013439 | 0.0 | 4.87 Comm | 0.010447 | 0.010447 | 0.010447 | 0.0 | 3.79 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.15 Other | | 0.03075 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772484 -517.2136 -517.2136 91.929722 -472.10358 619.48584 128.4069 -517.2136 0 772500 -517.21375 -517.21375 3.7700226 4.0759383 -2.4264301 9.6605595 -517.21375 0 772600 -517.21376 -517.21376 -0.040190354 -0.06529291 -0.022338861 -0.032939292 -517.21376 0 772700 -517.21376 -517.21376 -0.041407763 -0.098598777 0.016561919 -0.042186432 -517.21376 0 772800 -517.21376 -517.21376 -0.0048850998 -0.0056065586 -0.0042118627 -0.0048368782 -517.21376 0 772900 -517.21376 -517.21376 -0.0072414742 -0.009666058 -0.014982028 0.0029236637 -517.21376 0 773000 -517.21376 -517.21376 -8.8739793e-06 -9.3587378e-06 -9.4385191e-06 -7.824681e-06 -517.21376 0 773100 -517.21376 -517.21376 3.7120402e-07 2.3176116e-07 2.8606644e-07 5.9578445e-07 -517.21376 0 773124 -517.21376 -517.21376 -2.9438888e-09 -3.3072889e-09 9.528926e-10 -6.4772703e-09 -517.21376 0 Loop time of 0.298715 on 1 procs for 640 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.213601239 -517.213755346 -517.213755346 Force two-norm initial, final = 0.626243 6.89721e-12 Force max component initial, final = 0.490855 5.13242e-12 Final line search alpha, max atom move = 1 5.13242e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24945 | 0.24945 | 0.24945 | 0.0 | 83.51 Neigh | 0.0040867 | 0.0040867 | 0.0040867 | 0.0 | 1.37 Comm | 0.010756 | 0.010756 | 0.010756 | 0.0 | 3.60 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.04 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.17 Other | | 0.03381 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 773124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773124 -517.16206 -517.16206 428.36084 -184.35393 817.09148 652.34496 -517.16206 0 773200 -517.1632 -517.1632 12.178498 24.584728 -0.13417097 12.084938 -517.1632 0 773300 -517.16321 -517.16321 -0.021221613 -1.3254545 0.91582191 0.34596773 -517.16321 0 773400 -517.16321 -517.16321 -0.3852637 -1.0562286 0.063624756 -0.16318722 -517.16321 0 773500 -517.16321 -517.16321 0.0032637396 0.040546627 -0.064478701 0.033723293 -517.16321 0 773600 -517.16321 -517.16321 0.00016163449 0.0014063286 0.00019586491 -0.00111729 -517.16321 0 773700 -517.16321 -517.16321 9.4493654e-05 -0.00059667694 0.00093635645 -5.6198556e-05 -517.16321 0 773800 -517.16321 -517.16321 4.9578102e-07 -6.8642612e-07 -2.7310207e-06 4.9047898e-06 -517.16321 0 773900 -517.16321 -517.16321 3.0037133e-09 2.2298599e-08 8.7882029e-09 -2.2075662e-08 -517.16321 0 773998 -517.16321 -517.16321 -9.5720764e-10 -3.8346838e-10 -9.2019997e-11 -2.3961346e-09 -517.16321 0 Loop time of 0.373323 on 1 procs for 874 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.162063003 -517.163213283 -517.163213283 Force two-norm initial, final = 0.854994 3.36274e-12 Force max component initial, final = 0.64746 1.89882e-12 Final line search alpha, max atom move = 1 1.89882e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30377 | 0.30377 | 0.30377 | 0.0 | 81.37 Neigh | 0.0068541 | 0.0068541 | 0.0068541 | 0.0 | 1.84 Comm | 0.015129 | 0.015129 | 0.015129 | 0.0 | 4.05 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.18 Other | | 0.04676 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773998 -517.07626 -517.07626 551.33275 -113.59936 797.50841 970.08921 -517.07626 0 774000 -517.07648 -517.07648 -41.75755 57.491613 -38.830265 -143.934 -517.07648 0 774100 -517.07871 -517.07871 7.2108674 9.6352091 4.2120018 7.7853912 -517.07871 0 774200 -517.07872 -517.07872 0.3979097 0.37194036 0.54022483 0.28156391 -517.07872 0 774300 -517.07872 -517.07872 0.28317991 0.082897204 -0.020750753 0.78739327 -517.07872 0 774400 -517.07872 -517.07872 -0.016864407 -0.041860537 0.19065754 -0.19939022 -517.07872 0 774500 -517.07872 -517.07872 0.024398475 0.026742994 0.015501234 0.030951198 -517.07872 0 774600 -517.07872 -517.07872 -0.0018561527 -0.0035815891 -0.0013678491 -0.00061901989 -517.07872 0 774700 -517.07872 -517.07872 -5.252471e-05 -1.7185198e-05 -2.0098662e-05 -0.00012029027 -517.07872 0 774800 -517.07872 -517.07872 -6.0164949e-08 1.0375852e-06 4.7194094e-07 -1.6900209e-06 -517.07872 0 774900 -517.07872 -517.07872 3.8846786e-09 1.2086135e-09 2.7381566e-09 7.7072657e-09 -517.07872 0 774902 -517.07872 -517.07872 2.587798e-08 3.6000033e-08 3.6975412e-08 4.6584941e-09 -517.07872 0 Loop time of 0.416601 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 = -517.076259335 -517.078723381 -517.078723381 Force two-norm initial, final = 1.02477 4.29566e-11 Force max component initial, final = 0.768859 2.93074e-11 Final line search alpha, max atom move = 1 2.93074e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32798 | 0.32798 | 0.32798 | 0.0 | 78.73 Neigh | 0.017726 | 0.017726 | 0.017726 | 0.0 | 4.25 Comm | 0.017345 | 0.017345 | 0.017345 | 0.0 | 4.16 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.04 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.18 Other | | 0.05265 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774902 -516.97143 -516.97143 612.87389 -35.634187 684.24233 1190.0135 -516.97143 0 775000 -516.97525 -516.97525 -2.1115008 -5.0309107 -5.06998 3.7663882 -516.97525 0 775100 -516.97528 -516.97528 -2.0166736 -0.43324119 -4.206008 -1.4107717 -516.97528 0 775200 -516.97528 -516.97528 -0.30935993 -0.17732053 -0.40744083 -0.34331843 -516.97528 0 775300 -516.97528 -516.97528 0.25356304 0.88893843 0.050600913 -0.17885023 -516.97528 0 775384 -516.97528 -516.97528 -0.024432386 -0.015573192 -0.027661314 -0.030062652 -516.97528 0 Loop time of 0.226757 on 1 procs for 482 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 = -516.971433882 -516.975282913 -516.975282913 Force two-norm initial, final = 1.12386 4.65503e-05 Force max component initial, final = 0.943432 2.38344e-05 Final line search alpha, max atom move = 1 2.38344e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17172 | 0.17172 | 0.17172 | 0.0 | 75.73 Neigh | 0.018306 | 0.018306 | 0.018306 | 0.0 | 8.07 Comm | 0.0097978 | 0.0097978 | 0.0097978 | 0.0 | 4.32 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.03 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.16 Other | | 0.0265 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 775384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775384 -516.865 -516.865 729.84976 204.86969 575.19156 1409.488 -516.865 0 775400 -516.8698 -516.8698 363.76244 368.31253 243.02207 479.95272 -516.8698 0 775500 -516.87088 -516.87088 -36.408943 -42.565835 -39.462028 -27.198964 -516.87088 0 775600 -516.8709 -516.8709 -0.41228055 -1.3596039 0.52000541 -0.39724312 -516.8709 0 775700 -516.8709 -516.8709 -0.26639854 -0.8414452 -0.52652184 0.56877142 -516.8709 0 775800 -516.8709 -516.8709 0.37740251 0.24273381 0.38865751 0.50081621 -516.8709 0 775900 -516.8709 -516.8709 0.23978414 0.14148246 0.32679782 0.25107215 -516.8709 0 776000 -516.8709 -516.8709 0.17223811 0.0250101 0.34773435 0.14396988 -516.8709 0 776100 -516.8709 -516.8709 0.078910972 -0.4981356 0.30620209 0.42866642 -516.8709 0 776113 -516.8709 -516.8709 -0.15314988 -0.13123885 -0.13636196 -0.19184884 -516.8709 0 Loop time of 0.395557 on 1 procs for 729 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 = -516.864998157 -516.870897298 -516.870897298 Force two-norm initial, final = 1.26347 0.000215703 Force max component initial, final = 1.11781 0.000152161 Final line search alpha, max atom move = 1 0.000152161 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29967 | 0.29967 | 0.29967 | 0.0 | 75.76 Neigh | 0.026654 | 0.026654 | 0.026654 | 0.0 | 6.74 Comm | 0.017257 | 0.017257 | 0.017257 | 0.0 | 4.36 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.18 Other | | 0.05113 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 776113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776113 -516.77656 -516.77656 915.46435 615.95047 480.74874 1649.6938 -516.77656 0 776200 -516.78596 -516.78596 -112.22148 -44.151878 -128.04566 -164.46689 -516.78596 0 776300 -516.78605 -516.78605 1.2640833 -0.20624335 6.7699674 -2.7714743 -516.78605 0 776400 -516.78605 -516.78605 1.6788521 2.17029 6.0964052 -3.2301388 -516.78605 0 776500 -516.78606 -516.78606 -0.029217697 -0.092444645 -0.11765491 0.12244647 -516.78606 0 776600 -516.78606 -516.78606 -0.019408603 -0.01180729 -0.044357382 -0.0020611363 -516.78606 0 776700 -516.78606 -516.78606 -0.033338786 0.014739326 -0.073006922 -0.041748761 -516.78606 0 776800 -516.78606 -516.78606 -0.007327554 -0.018318991 0.010121099 -0.01378477 -516.78606 0 776900 -516.78606 -516.78606 3.3365215e-06 5.2719717e-05 -2.8977907e-05 -1.3732245e-05 -516.78606 0 777000 -516.78606 -516.78606 4.7013342e-08 3.2441897e-06 -5.8495879e-07 -2.5181909e-06 -516.78606 0 777100 -516.78606 -516.78606 4.1248514e-09 1.037276e-09 5.67033e-09 5.6669484e-09 -516.78606 0 777123 -516.78606 -516.78606 -1.6706011e-09 -3.3645048e-09 -1.7217942e-09 7.4495654e-11 -516.78606 0 Loop time of 0.488988 on 1 procs for 1010 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.77655586 -516.786055419 -516.786055419 Force two-norm initial, final = 1.50252 4.0555e-12 Force max component initial, final = 1.30891 2.67066e-12 Final line search alpha, max atom move = 1 2.67066e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37702 | 0.37702 | 0.37702 | 0.0 | 77.10 Neigh | 0.027463 | 0.027463 | 0.027463 | 0.0 | 5.62 Comm | 0.021136 | 0.021136 | 0.021136 | 0.0 | 4.32 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.18 Other | | 0.06233 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 777123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777123 -516.7295 -516.7295 953.9922 861.01559 415.96599 1584.995 -516.7295 0 777200 -516.73915 -516.73915 11.157225 12.545599 -14.071359 34.997435 -516.73915 0 777300 -516.73931 -516.73931 -3.7346966 -0.023724412 -3.0950546 -8.0853108 -516.73931 0 777400 -516.73933 -516.73933 -3.3573665 -6.1117481 -2.0484778 -1.9118736 -516.73933 0 777500 -516.73933 -516.73933 2.4824118 0.19948044 3.4307297 3.8170252 -516.73933 0 777600 -516.73933 -516.73933 0.2665925 0.39879229 0.11919066 0.28179457 -516.73933 0 777700 -516.73933 -516.73933 0.18249769 -0.062343981 0.39622082 0.21361623 -516.73933 0 777800 -516.73933 -516.73933 0.2060097 0.06976248 0.36364328 0.18462334 -516.73933 0 777900 -516.73933 -516.73933 0.068083825 0.086743366 -0.026321706 0.14382982 -516.73933 0 777928 -516.73933 -516.73933 0.032216601 0.06123377 0.080671368 -0.045255336 -516.73933 0 Loop time of 0.354044 on 1 procs for 805 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 = -516.729495539 -516.739326473 -516.739326473 Force two-norm initial, final = 1.51986 9.62576e-05 Force max component initial, final = 1.25843 6.41042e-05 Final line search alpha, max atom move = 1 6.41042e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2751 | 0.2751 | 0.2751 | 0.0 | 77.70 Neigh | 0.021632 | 0.021632 | 0.021632 | 0.0 | 6.11 Comm | 0.01477 | 0.01477 | 0.01477 | 0.0 | 4.17 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.18 Other | | 0.04178 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777928 -516.71941 -516.71941 533.46812 494.93033 262.6974 842.77662 -516.71941 0 778000 -516.72214 -516.72214 -12.058856 2.9014209 -16.509746 -22.568244 -516.72214 0 778100 -516.7222 -516.7222 7.1913814 11.603427 5.3911726 4.5795446 -516.7222 0 778200 -516.7222 -516.7222 0.02846938 0.0361009 -0.0071988744 0.056506113 -516.7222 0 778300 -516.7222 -516.7222 -0.0036024687 -0.018079394 0.011360878 -0.00408889 -516.7222 0 778400 -516.7222 -516.7222 -5.6000287e-07 -9.8469415e-06 9.5110024e-06 -1.3440695e-06 -516.7222 0 778500 -516.7222 -516.7222 4.5390071e-09 3.5249635e-09 3.1952716e-09 6.8967862e-09 -516.7222 0 Loop time of 0.249209 on 1 procs for 572 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 = -516.719406745 -516.722195984 -516.722195984 Force two-norm initial, final = 0.828652 1.35409e-11 Force max component initial, final = 0.669655 5.48098e-12 Final line search alpha, max atom move = 1 5.48098e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18682 | 0.18682 | 0.18682 | 0.0 | 74.97 Neigh | 0.02063 | 0.02063 | 0.02063 | 0.0 | 8.28 Comm | 0.011059 | 0.011059 | 0.011059 | 0.0 | 4.44 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.03 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.20 Other | | 0.03012 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778500 -516.72283 -516.72283 -3.066671 -28.813071 -15.548067 35.161126 -516.72283 0 778600 -516.72283 -516.72283 -0.28288555 -0.24941926 -0.76053217 0.16129477 -516.72283 0 778700 -516.72283 -516.72283 -0.086900518 -0.28744622 0.45151021 -0.42476555 -516.72283 0 778800 -516.72283 -516.72283 0.23832682 0.10875397 0.27334706 0.33287942 -516.72283 0 778886 -516.72283 -516.72283 -0.019821566 -0.017158323 -0.02186359 -0.020442783 -516.72283 0 Loop time of 0.160389 on 1 procs for 386 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.722827226 -516.722829899 -516.722829899 Force two-norm initial, final = 0.0390448 3.70765e-05 Force max component initial, final = 0.0279506 1.738e-05 Final line search alpha, max atom move = 1 1.738e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13047 | 0.13047 | 0.13047 | 0.0 | 81.35 Neigh | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.90 Comm | 0.0066049 | 0.0066049 | 0.0066049 | 0.0 | 4.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.19 Other | | 0.02151 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 778886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778886 -516.73834 -516.73834 -528.91944 -569.3668 -288.95496 -728.43654 -516.73834 0 778900 -516.74051 -516.74051 36.454676 -13.786419 -98.838915 221.98936 -516.74051 0 779000 -516.74096 -516.74096 0.98765361 0.36900108 0.18701805 2.4069417 -516.74096 0 779100 -516.74096 -516.74096 -0.58154461 -0.2780016 -0.33675591 -1.1298763 -516.74096 0 779200 -516.74096 -516.74096 -0.94352839 -1.6419035 -0.19223527 -0.99644639 -516.74096 0 779300 -516.74096 -516.74096 -0.10495801 -0.20460194 0.036468204 -0.14674028 -516.74096 0 779400 -516.74096 -516.74096 0.18048384 0.12279239 0.11592312 0.302736 -516.74096 0 779500 -516.74096 -516.74096 0.029938954 0.063276515 0.041233117 -0.01469277 -516.74096 0 779581 -516.74096 -516.74096 -0.024640703 0.012232617 -0.022802787 -0.063351938 -516.74096 0 Loop time of 0.307827 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 = -516.738337164 -516.740961163 -516.740961163 Force two-norm initial, final = 0.797155 5.66609e-05 Force max component initial, final = 0.579053 5.03496e-05 Final line search alpha, max atom move = 1 5.03496e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24165 | 0.24165 | 0.24165 | 0.0 | 78.50 Neigh | 0.015574 | 0.015574 | 0.015574 | 0.0 | 5.06 Comm | 0.012723 | 0.012723 | 0.012723 | 0.0 | 4.13 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.19 Other | | 0.03721 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9451 Ave neighs/atom = 81.4741 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 : 779581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779581 -516.77851 -516.77851 -879.76179 -883.93351 -477.17664 -1278.1752 -516.77851 0 779600 -516.78539 -516.78539 86.720735 34.018671 135.92963 90.2139 -516.78539 0 779700 -516.78655 -516.78655 7.8394227 -3.4349504 -5.9193906 32.872609 -516.78655 0 779800 -516.78658 -516.78658 6.1722957 1.3138544 5.0266119 12.176421 -516.78658 0 779900 -516.78658 -516.78658 -1.3751154 -2.6089461 -1.9361657 0.41976562 -516.78658 0 780000 -516.78658 -516.78658 0.42635708 0.17711645 1.2151122 -0.11315742 -516.78658 0 780100 -516.78658 -516.78658 0.19753896 0.14251411 0.54288953 -0.092786756 -516.78658 0 780200 -516.78658 -516.78658 0.01988067 0.0069813309 0.016869628 0.035791052 -516.78658 0 780300 -516.78658 -516.78658 0.0043338209 -0.0010088215 0.0016932376 0.012317047 -516.78658 0 780369 -516.78658 -516.78658 3.5615924e-06 2.5845727e-05 4.4218304e-05 -5.9379254e-05 -516.78658 0 Loop time of 0.453518 on 1 procs for 788 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.778511113 -516.786583898 -516.786583898 Force two-norm initial, final = 1.34041 1.43357e-07 Force max component initial, final = 1.01564 4.71676e-08 Final line search alpha, max atom move = 1 4.71676e-08 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33699 | 0.33699 | 0.33699 | 0.0 | 74.31 Neigh | 0.036102 | 0.036102 | 0.036102 | 0.0 | 7.96 Comm | 0.020196 | 0.020196 | 0.020196 | 0.0 | 4.45 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.18 Other | | 0.05928 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9451 Ave neighs/atom = 81.4741 Neighbor list builds = 118 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 : 780369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780369 -516.8583 -516.8583 -890.53728 -704.87068 -538.74403 -1427.9971 -516.8583 0 780400 -516.86632 -516.86632 208.27254 32.000962 399.19974 193.61693 -516.86632 0 780500 -516.86711 -516.86711 -5.4286693 -1.9065019 -6.1892439 -8.1902621 -516.86711 0 780600 -516.86711 -516.86711 -0.21803153 -0.68323849 0.43801664 -0.40887274 -516.86711 0 780700 -516.86711 -516.86711 0.0028124987 0.0002876707 -0.00092725916 0.0090770847 -516.86711 0 780777 -516.86711 -516.86711 -0.0083848182 -0.014606588 -0.0018269252 -0.0087209411 -516.86711 0 Loop time of 0.295536 on 1 procs for 408 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.858298836 -516.867111851 -516.867111851 Force two-norm initial, final = 1.39125 1.3609e-05 Force max component initial, final = 1.1339 1.15936e-05 Final line search alpha, max atom move = 1 1.15936e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21738 | 0.21738 | 0.21738 | 0.0 | 73.55 Neigh | 0.029532 | 0.029532 | 0.029532 | 0.0 | 9.99 Comm | 0.011943 | 0.011943 | 0.011943 | 0.0 | 4.04 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.16 Other | | 0.03614 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780777 -516.95998 -516.95998 -695.74043 -281.43998 -613.77839 -1192.0029 -516.95998 0 780800 -516.96494 -516.96494 -43.810661 -19.547058 -34.299045 -77.58588 -516.96494 0 780900 -516.96548 -516.96548 -1.5723767 -14.819589 8.2012725 1.9011869 -516.96548 0 781000 -516.96548 -516.96548 -1.8154867 -0.78798092 -2.4682596 -2.1902196 -516.96548 0 781100 -516.96548 -516.96548 0.6353399 0.38510283 0.61946958 0.90144729 -516.96548 0 781200 -516.96548 -516.96548 0.051012663 0.05703275 0.043912048 0.052093192 -516.96548 0 781300 -516.96548 -516.96548 -2.461993e-06 2.7038649e-05 3.4322072e-05 -6.8746701e-05 -516.96548 0 781400 -516.96548 -516.96548 -2.9723309e-07 2.9607192e-06 5.2723568e-06 -9.1247752e-06 -516.96548 0 781458 -516.96548 -516.96548 8.5146636e-10 -1.6347874e-09 6.6904624e-09 -2.5012759e-09 -516.96548 0 Loop time of 0.409453 on 1 procs for 681 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.959983615 -516.965483473 -516.965483473 Force two-norm initial, final = 1.13444 1.13686e-10 Force max component initial, final = 0.945904 2.38194e-11 Final line search alpha, max atom move = 1 2.38194e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30822 | 0.30822 | 0.30822 | 0.0 | 75.28 Neigh | 0.028206 | 0.028206 | 0.028206 | 0.0 | 6.89 Comm | 0.017683 | 0.017683 | 0.017683 | 0.0 | 4.32 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.18 Other | | 0.05448 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9451 Ave neighs/atom = 81.4741 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 : 781458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781458 -517.05857 -517.05857 -582.68617 -44.674807 -709.24263 -994.14108 -517.05857 0 781500 -517.06198 -517.06198 7.4945371 -40.387948 28.974547 33.897013 -517.06198 0 781600 -517.06215 -517.06215 2.1000772 1.4949045 2.8213086 1.9840186 -517.06215 0 781700 -517.06215 -517.06215 -0.41174598 -1.5845018 2.3454638 -1.9961999 -517.06215 0 781800 -517.06215 -517.06215 -0.15268406 0.23301581 -0.4500108 -0.24105718 -517.06215 0 781900 -517.06215 -517.06215 -0.026976201 -0.038077276 -0.014323572 -0.028527754 -517.06215 0 782000 -517.06215 -517.06215 -0.10831725 0.020249677 -0.0072923797 -0.33790906 -517.06215 0 782100 -517.06215 -517.06215 -0.019503752 -0.025910918 -0.029005713 -0.0035946256 -517.06215 0 782200 -517.06215 -517.06215 -0.00020674997 -6.74995e-05 -0.0004772423 -7.5508113e-05 -517.06215 0 782300 -517.06215 -517.06215 -4.5286274e-07 3.2146701e-06 -8.6151006e-06 4.0418423e-06 -517.06215 0 782400 -517.06215 -517.06215 -4.79337e-08 -1.723361e-08 -1.047998e-07 -2.1767688e-08 -517.06215 0 782419 -517.06215 -517.06215 -1.8147295e-07 -3.0050414e-07 -8.704244e-08 -1.5687226e-07 -517.06215 0 Loop time of 0.513152 on 1 procs for 961 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 = -517.058566548 -517.062154168 -517.062154168 Force two-norm initial, final = 1.00584 2.78176e-10 Force max component initial, final = 0.788535 2.38248e-10 Final line search alpha, max atom move = 1 2.38248e-10 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40299 | 0.40299 | 0.40299 | 0.0 | 78.53 Neigh | 0.018111 | 0.018111 | 0.018111 | 0.0 | 3.53 Comm | 0.021504 | 0.021504 | 0.021504 | 0.0 | 4.19 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.18 Other | | 0.06943 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9451 Ave neighs/atom = 81.4741 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 : 782419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782419 -517.13731 -517.13731 -513.14164 56.875987 -805.65155 -790.64937 -517.13731 0 782500 -517.1395 -517.1395 25.71098 -16.148406 -10.404368 103.68571 -517.1395 0 782600 -517.13954 -517.13954 0.72542792 0.43193717 0.6929148 1.0514318 -517.13954 0 782700 -517.13954 -517.13954 0.53282418 0.3013986 0.2565039 1.04057 -517.13954 0 782800 -517.13954 -517.13954 -0.44780553 -0.23298325 -1.0088432 -0.10159011 -517.13954 0 782900 -517.13954 -517.13954 -0.0036192647 -0.0073996834 -0.0024430605 -0.0010150502 -517.13954 0 783000 -517.13954 -517.13954 -9.176174e-05 0.00025442233 7.9746342e-05 -0.0006094539 -517.13954 0 783100 -517.13954 -517.13954 -3.2826431e-06 -4.084774e-06 -4.4610745e-06 -1.3020809e-06 -517.13954 0 783200 -517.13954 -517.13954 1.0939586e-07 -1.0714514e-07 3.0606378e-07 1.2926894e-07 -517.13954 0 783300 -517.13954 -517.13954 6.5014435e-10 2.7377567e-09 -3.2291904e-10 -4.644046e-10 -517.13954 0 783311 -517.13954 -517.13954 -6.2856866e-10 2.8565277e-10 -2.4318502e-10 -1.9281737e-09 -517.13954 0 Loop time of 0.403368 on 1 procs for 892 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 = -517.137312714 -517.139536764 -517.139536764 Force two-norm initial, final = 0.921189 2.3761e-12 Force max component initial, final = 0.638806 1.52876e-12 Final line search alpha, max atom move = 1 1.52876e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32104 | 0.32104 | 0.32104 | 0.0 | 79.59 Neigh | 0.020101 | 0.020101 | 0.020101 | 0.0 | 4.98 Comm | 0.0158 | 0.0158 | 0.0158 | 0.0 | 3.92 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.16 Other | | 0.04565 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9460 ave 9460 max 9460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9460 Ave neighs/atom = 81.5517 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 : 783311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783311 -517.18257 -517.18257 -344.75165 210.8737 -764.66103 -480.46763 -517.18257 0 783400 -517.18345 -517.18345 0.041602602 -0.10256182 2.3867209 -2.1593512 -517.18345 0 783500 -517.18345 -517.18345 -1.0998438 -3.3813626 1.727538 -1.6457068 -517.18345 0 783600 -517.18345 -517.18345 -0.33370457 -0.27323623 -0.40105874 -0.32681874 -517.18345 0 783700 -517.18345 -517.18345 0.0030832488 0.001771171 0.0088136565 -0.001335081 -517.18345 0 783770 -517.18345 -517.18345 0.00016012766 0.0002055561 0.0011813065 -0.00090647967 -517.18345 0 Loop time of 0.218092 on 1 procs for 459 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 = -517.182568195 -517.183453602 -517.183453602 Force two-norm initial, final = 0.746466 1.22307e-06 Force max component initial, final = 0.606128 9.3645e-07 Final line search alpha, max atom move = 1 9.3645e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17585 | 0.17585 | 0.17585 | 0.0 | 80.63 Neigh | 0.010297 | 0.010297 | 0.010297 | 0.0 | 4.72 Comm | 0.0080748 | 0.0080748 | 0.0080748 | 0.0 | 3.70 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.17 Other | | 0.02345 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9468 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9468 Ave neighs/atom = 81.6207 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 : 783770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783770 -517.18774 -517.18774 -38.427012 512.02612 -576.85996 -50.4472 -517.18774 0 783800 -517.18786 -517.18786 2.6466678 6.4316956 -2.7623005 4.2706082 -517.18786 0 783900 -517.18786 -517.18786 0.71033421 0.81958935 2.3474383 -1.036025 -517.18786 0 784000 -517.18786 -517.18786 0.17914573 -0.36940221 0.36636295 0.54047645 -517.18786 0 784100 -517.18786 -517.18786 0.065472887 0.22547083 -0.099749685 0.070697511 -517.18786 0 784200 -517.18786 -517.18786 0.0026302205 0.0010608794 0.00026334554 0.0065664365 -517.18786 0 784300 -517.18786 -517.18786 0.0020127525 -0.0015174927 0.0030246661 0.0045310842 -517.18786 0 784400 -517.18786 -517.18786 7.852961e-06 -1.9799116e-05 3.2692162e-05 1.0665837e-05 -517.18786 0 784414 -517.18786 -517.18786 0.00010286743 9.1077042e-05 0.00011630021 0.00010122504 -517.18786 0 Loop time of 0.29021 on 1 procs for 644 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 = -517.187739043 -517.187858404 -517.187858404 Force two-norm initial, final = 0.612746 2.20025e-07 Force max component initial, final = 0.457173 9.21922e-08 Final line search alpha, max atom move = 1 9.21922e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24428 | 0.24428 | 0.24428 | 0.0 | 84.17 Neigh | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.16 Comm | 0.010551 | 0.010551 | 0.010551 | 0.0 | 3.64 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.04 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.16 Other | | 0.03433 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 784414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784414 -517.14712 -517.14712 356.15123 1029.14 -422.95157 462.26529 -517.14712 0 784500 -517.14803 -517.14803 -2.2466999 -1.6685511 -2.1621386 -2.90941 -517.14803 0 784600 -517.14804 -517.14804 -0.020584986 2.16698 -2.509143 0.28040799 -517.14804 0 784687 -517.14804 -517.14804 -0.00089994125 0.070507442 -0.023078104 -0.050129161 -517.14804 0 Loop time of 0.130386 on 1 procs for 273 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 = -517.147121409 -517.14804246 -517.14804246 Force two-norm initial, final = 0.963049 0.000117338 Force max component initial, final = 0.815596 5.58678e-05 Final line search alpha, max atom move = 1 5.58678e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10012 | 0.10012 | 0.10012 | 0.0 | 76.79 Neigh | 0.0099938 | 0.0099938 | 0.0099938 | 0.0 | 7.66 Comm | 0.0053873 | 0.0053873 | 0.0053873 | 0.0 | 4.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.17 Other | | 0.01464 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784687 -517.06001 -517.06001 439.71403 903.37422 -359.7758 775.54367 -517.06001 0 784700 -517.06183 -517.06183 26.814598 33.637557 28.804665 18.001573 -517.06183 0 784800 -517.06227 -517.06227 -1.8734485 -2.6384357 -2.1693902 -0.81251975 -517.06227 0 784900 -517.06228 -517.06228 2.0613152 0.54012799 2.4289029 3.2149145 -517.06228 0 785000 -517.06228 -517.06228 -0.099720966 0.26725234 -0.20272041 -0.36369483 -517.06228 0 785100 -517.06228 -517.06228 0.050944974 -0.11246359 -0.38588161 0.65118013 -517.06228 0 785168 -517.06228 -517.06228 -0.043619873 0.068622276 0.023454418 -0.22293631 -517.06228 0 Loop time of 0.223193 on 1 procs for 481 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 = -517.06001276 -517.062275322 -517.062275322 Force two-norm initial, final = 1.00799 0.000191446 Force max component initial, final = 0.716069 0.000176719 Final line search alpha, max atom move = 1 0.000176719 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1729 | 0.1729 | 0.1729 | 0.0 | 77.47 Neigh | 0.015161 | 0.015161 | 0.015161 | 0.0 | 6.79 Comm | 0.0093012 | 0.0093012 | 0.0093012 | 0.0 | 4.17 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.15 Other | | 0.02542 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 785168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785168 -516.94033 -516.94033 401.41564 539.82482 -323.82586 988.24797 -516.94033 0 785200 -516.94376 -516.94376 144.22683 146.04332 226.63161 60.005554 -516.94376 0 785300 -516.944 -516.944 -4.891052 18.96822 -5.2361702 -28.405206 -516.944 0 785400 -516.94401 -516.94401 -0.5388591 0.097756008 -0.69374407 -1.0205892 -516.94401 0 785500 -516.94401 -516.94401 -0.6948616 -0.30634459 -1.3806084 -0.3976318 -516.94401 0 785600 -516.94401 -516.94401 -0.61498857 -0.45910756 -0.3382852 -1.0475729 -516.94401 0 785700 -516.94401 -516.94401 0.19586086 0.052040584 0.28569157 0.24985041 -516.94401 0 785800 -516.94401 -516.94401 0.40194401 0.30514048 0.43957709 0.46111445 -516.94401 0 785900 -516.94401 -516.94401 0.0099906119 0.3455252 -0.93535382 0.61980046 -516.94401 0 786000 -516.94401 -516.94401 -0.0034109936 -0.075132853 0.0062844452 0.058615427 -516.94401 0 786100 -516.94401 -516.94401 -0.042896776 -0.027757658 -0.067179498 -0.033753173 -516.94401 0 786200 -516.94401 -516.94401 -0.00012651514 -0.00042282703 0.002276921 -0.0022336394 -516.94401 0 786300 -516.94401 -516.94401 1.734368e-05 1.5454352e-05 1.5924127e-05 2.065256e-05 -516.94401 0 786400 -516.94401 -516.94401 -1.7857146e-08 9.820691e-08 -1.7232492e-07 2.0546571e-08 -516.94401 0 786428 -516.94401 -516.94401 -6.1286123e-10 -2.3193979e-09 -1.985197e-09 2.4660113e-09 -516.94401 0 Loop time of 0.553951 on 1 procs for 1260 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 = -516.940327486 -516.944014036 -516.944014036 Force two-norm initial, final = 0.96691 6.61779e-12 Force max component initial, final = 0.783556 1.95515e-12 Final line search alpha, max atom move = 1 1.95515e-12 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44919 | 0.44919 | 0.44919 | 0.0 | 81.09 Neigh | 0.015324 | 0.015324 | 0.015324 | 0.0 | 2.77 Comm | 0.022335 | 0.022335 | 0.022335 | 0.0 | 4.03 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.17 Other | | 0.06597 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9477 ave 9477 max 9477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9477 Ave neighs/atom = 81.6983 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 : 786428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786428 -516.80657 -516.80657 408.95166 294.87462 -270.87193 1202.8523 -516.80657 0 786500 -516.81222 -516.81222 -66.331533 -88.5611 -108.30592 -2.1275836 -516.81222 0 786600 -516.81233 -516.81233 -10.961876 -10.663636 -26.469648 4.2476569 -516.81233 0 786700 -516.81234 -516.81234 0.022258413 -0.23325255 -0.024237592 0.32426538 -516.81234 0 786800 -516.81234 -516.81234 -0.042818817 0.13231435 -0.16932011 -0.091450692 -516.81234 0 786900 -516.81234 -516.81234 0.002053751 0.0022876316 0.0022151476 0.0016584737 -516.81234 0 787000 -516.81234 -516.81234 3.2100004e-06 2.5166724e-05 2.3564018e-05 -3.9100742e-05 -516.81234 0 787100 -516.81234 -516.81234 6.818135e-09 -4.8775509e-08 3.1614308e-08 3.7615605e-08 -516.81234 0 787180 -516.81234 -516.81234 9.6131994e-09 2.1790345e-10 1.7700932e-08 1.0920763e-08 -516.81234 0 Loop time of 0.352245 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.806571795 -516.812337162 -516.812337162 Force two-norm initial, final = 1.05764 1.66411e-11 Force max component initial, final = 0.953987 1.40461e-11 Final line search alpha, max atom move = 1 1.40461e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27637 | 0.27637 | 0.27637 | 0.0 | 78.46 Neigh | 0.018636 | 0.018636 | 0.018636 | 0.0 | 5.29 Comm | 0.01457 | 0.01457 | 0.01457 | 0.0 | 4.14 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.17 Other | | 0.04197 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 787180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787180 -516.67947 -516.67947 338.64604 -84.95096 -200.24128 1301.1304 -516.67947 0 787200 -516.68579 -516.68579 38.068311 39.106231 41.540358 33.558346 -516.68579 0 787300 -516.68663 -516.68663 -6.2345286 -5.7992633 -7.9296086 -4.9747139 -516.68663 0 787400 -516.68666 -516.68666 -1.7215294 -0.91241197 -0.61687044 -3.6353059 -516.68666 0 787500 -516.68666 -516.68666 -0.040057001 0.14780603 0.079074846 -0.34705188 -516.68666 0 787600 -516.68666 -516.68666 -0.00031295748 -0.0020327176 -0.0049316703 0.0060255154 -516.68666 0 787700 -516.68666 -516.68666 -9.4081057e-06 -6.9344228e-05 -0.00011428006 0.00015539997 -516.68666 0 787800 -516.68666 -516.68666 3.0500192e-07 6.2567832e-07 1.9938018e-07 8.9947272e-08 -516.68666 0 787818 -516.68666 -516.68666 5.7695944e-07 -3.8318749e-06 5.3367928e-06 2.2596041e-07 -516.68666 0 Loop time of 0.297893 on 1 procs for 638 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 = -516.679472118 -516.686661616 -516.686661616 Force two-norm initial, final = 1.10659 5.86269e-09 Force max component initial, final = 1.0323 4.23608e-09 Final line search alpha, max atom move = 1 4.23608e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22616 | 0.22616 | 0.22616 | 0.0 | 75.92 Neigh | 0.02481 | 0.02481 | 0.02481 | 0.0 | 8.33 Comm | 0.012574 | 0.012574 | 0.012574 | 0.0 | 4.22 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.18 Other | | 0.03372 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 787818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787818 -516.57173 -516.57173 207.79745 -563.082 -116.40272 1302.8771 -516.57173 0 787900 -516.57971 -516.57971 -3.4950494 12.110976 -13.381234 -9.21489 -516.57971 0 788000 -516.57978 -516.57978 -3.0648592 -2.5794824 -4.4448391 -2.170256 -516.57978 0 788100 -516.57979 -516.57979 0.46488081 2.0109848 -2.3711316 1.7547892 -516.57979 0 788200 -516.57979 -516.57979 -0.27340243 -0.78234386 -0.39122595 0.35336253 -516.57979 0 788300 -516.57979 -516.57979 0.020438346 0.035404408 -0.014762911 0.040673543 -516.57979 0 788400 -516.57979 -516.57979 0.0026013044 0.0016596218 0.0071617867 -0.0010174954 -516.57979 0 788500 -516.57979 -516.57979 0.0040353311 0.0039134336 0.0036743173 0.0045182425 -516.57979 0 788567 -516.57979 -516.57979 -5.983445e-05 -0.00012749011 -0.00010133427 4.9321033e-05 -516.57979 0 Loop time of 0.337336 on 1 procs for 749 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 = -516.571731025 -516.579787013 -516.579787013 Force two-norm initial, final = 1.1887 8.41052e-07 Force max component initial, final = 1.03406 1.71725e-07 Final line search alpha, max atom move = 1 1.71725e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26669 | 0.26669 | 0.26669 | 0.0 | 79.06 Neigh | 0.017292 | 0.017292 | 0.017292 | 0.0 | 5.13 Comm | 0.013521 | 0.013521 | 0.013521 | 0.0 | 4.01 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.17 Other | | 0.03915 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 788567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788567 -516.49607 -516.49607 138.94116 -911.6617 -20.223361 1348.7085 -516.49607 0 788600 -516.50563 -516.50563 50.174781 -46.727491 129.15224 68.099593 -516.50563 0 788700 -516.50698 -516.50698 -6.0699646 0.18173453 -17.408757 -0.98287124 -516.50698 0 788800 -516.50699 -516.50699 -5.0873452 -2.0010255 -3.042865 -10.218145 -516.50699 0 788900 -516.50699 -516.50699 0.11352403 0.2768086 0.11759515 -0.053831647 -516.50699 0 789000 -516.50699 -516.50699 0.018320903 0.093252665 -0.045853436 0.007563481 -516.50699 0 789100 -516.50699 -516.50699 -0.021791745 -0.036093494 -0.063257608 0.033975867 -516.50699 0 789200 -516.50699 -516.50699 0.0046457184 -0.0042830063 0.011125993 0.0070941685 -516.50699 0 789300 -516.50699 -516.50699 0.0045315358 0.0029820007 0.0023870904 0.0082255162 -516.50699 0 789400 -516.50699 -516.50699 0.0037395541 0.0020649921 0.0013058775 0.0078477928 -516.50699 0 789500 -516.50699 -516.50699 0.0084009748 0.0055402621 0.0044868032 0.015175859 -516.50699 0 789600 -516.50699 -516.50699 0.0036942416 0.002035118 0.0012605372 0.0077870695 -516.50699 0 789700 -516.50699 -516.50699 0.0056825443 0.0034012302 0.0024282796 0.011218123 -516.50699 0 789800 -516.50699 -516.50699 0.003697223 0.0020379359 0.0012634743 0.0077902588 -516.50699 0 789900 -516.50699 -516.50699 0.0077964833 0.0048501382 0.003662855 0.014876457 -516.50699 0 790000 -516.50699 -516.50699 0.0078088074 0.0048520159 0.0036692449 0.014905161 -516.50699 0 790100 -516.50699 -516.50699 0.0080858116 0.0051901523 0.004072321 0.014994961 -516.50699 0 790200 -516.50699 -516.50699 0.0077880466 0.0048418599 0.0036559957 0.014866284 -516.50699 0 790300 -516.50699 -516.50699 0.0080845855 0.0051911445 0.004072141 0.014990471 -516.50699 0 790400 -516.50699 -516.50699 0.0080831624 0.0051901075 0.0040712222 0.014988158 -516.50699 0 790500 -516.50699 -516.50699 0.0077863002 0.0048427971 0.0036564411 0.014859662 -516.50699 0 790600 -516.50699 -516.50699 0.0077851723 0.0048421247 0.0036554721 0.01485792 -516.50699 0 790700 -516.50699 -516.50699 0.0077981708 0.0048440157 0.003662044 0.014888453 -516.50699 0 790800 -516.50699 -516.50699 0.0077827372 0.0048402997 0.0036536977 0.014854214 -516.50699 0 790900 -516.50699 -516.50699 0.0077816165 0.0048394484 0.003652888 0.014852513 -516.50699 0 791000 -516.50699 -516.50699 0.0077777929 0.0048340372 0.0036488892 0.014850452 -516.50699 0 791100 -516.50699 -516.50699 0.0077795101 0.0048379655 0.0036516116 0.014848953 -516.50699 0 791200 -516.50699 -516.50699 0.0077785066 0.0048373322 0.0036511271 0.01484706 -516.50699 0 791300 -516.50699 -516.50699 0.0077776045 0.004836609 0.0036504502 0.014845754 -516.50699 0 791400 -516.50699 -516.50699 0.0080720975 0.0051816973 0.0040635876 0.014971008 -516.50699 0 791500 -516.50699 -516.50699 0.0077758133 0.0048351207 0.0036492003 0.014843119 -516.50699 0 791600 -516.50699 -516.50699 0.0077748783 0.0048343805 0.0036485106 0.014841744 -516.50699 0 791700 -516.50699 -516.50699 0.0080693286 0.0051795229 0.0040615626 0.0149669 -516.50699 0 791800 -516.50699 -516.50699 0.0077729064 0.0048328969 0.0036469883 0.014838834 -516.50699 0 791900 -516.50699 -516.50699 0.007771905 0.0048321189 0.0036462712 0.014837325 -516.50699 0 792000 -516.50699 -516.50699 0.0077710131 0.0048314111 0.0036456101 0.014836018 -516.50699 0 792100 -516.50699 -516.50699 0.0077702636 0.0048309491 0.0036452661 0.014834576 -516.50699 0 792200 -516.50699 -516.50699 0.0077696099 0.0048303908 0.0036447225 0.014833716 -516.50699 0 792300 -516.50699 -516.50699 0.007768635 0.0048297919 0.0036442722 0.014831841 -516.50699 0 792400 -516.50699 -516.50699 0.0077677563 0.004829096 0.0036436231 0.01483055 -516.50699 0 792500 -516.50699 -516.50699 0.0077669714 0.0048284599 0.0036430204 0.014829434 -516.50699 0 792600 -516.50699 -516.50699 0.0077662492 0.0048278636 0.0036424479 0.014828436 -516.50699 0 792700 -516.50699 -516.50699 0.0077655709 0.0048272954 0.0036418974 0.01482752 -516.50699 0 792800 -516.50699 -516.50699 0.0077649242 0.0048267472 0.003641363 0.014826662 -516.50699 0 792900 -516.50699 -516.50699 0.0077643008 0.0048262148 0.0036408401 0.014825848 -516.50699 0 793000 -516.50699 -516.50699 0.0077636947 0.0048256934 0.0036403266 0.014825064 -516.50699 0 793100 -516.50699 -516.50699 0.0077631029 0.0048251818 0.0036398209 0.014824306 -516.50699 0 793200 -516.50699 -516.50699 0.0077625223 0.0048246777 0.003639322 0.014823567 -516.50699 0 793300 -516.50699 -516.50699 0.0077619502 0.0048241799 0.003638827 0.014822844 -516.50699 0 793400 -516.50699 -516.50699 0.0077614334 0.004823873 0.0036386076 0.01482182 -516.50699 0 793500 -516.50699 -516.50699 0.0077608777 0.0048233858 0.0036381229 0.014821124 -516.50699 0 793567 -516.50699 -516.50699 -0.0077616376 -0.0048237441 -0.0036383269 -0.014822842 -516.50699 0 Loop time of 2.20271 on 1 procs for 5000 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -516.496069912 -516.506988501 -516.5069885 Force two-norm initial, final = 1.34786 1.28563e-05 Force max component initial, final = 1.07083 1.17674e-05 Final line search alpha, max atom move = 1 1.17674e-05 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8249 | 1.8249 | 1.8249 | 0.0 | 82.85 Neigh | 0.023358 | 0.023358 | 0.023358 | 0.0 | 1.06 Comm | 0.083263 | 0.083263 | 0.083263 | 0.0 | 3.78 Output | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.04 Modify | 0.0037539 | 0.0037539 | 0.0037539 | 0.0 | 0.17 Other | | 0.2666 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 793567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793567 -516.47225 -516.47225 128.99783 -1054.8385 42.289551 1399.5425 -516.47225 0 793600 -516.48183 -516.48183 46.931616 81.908241 -27.02918 85.915788 -516.48183 0 793700 -516.48307 -516.48307 24.205962 42.890784 16.617998 13.109103 -516.48307 0 793800 -516.4831 -516.4831 0.7756225 -1.9972264 0.9551273 3.3689666 -516.4831 0 793900 -516.4831 -516.4831 0.74592243 0.54767079 0.97185593 0.71824055 -516.4831 0 794000 -516.4831 -516.4831 0.028740369 -0.033172792 0.047098247 0.072295654 -516.4831 0 794029 -516.4831 -516.4831 -0.035984478 -0.010668807 -0.053242718 -0.044041909 -516.4831 0 Loop time of 0.230216 on 1 procs for 462 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 = -516.472246671 -516.483100895 -516.483100895 Force two-norm initial, final = 1.44039 5.65043e-05 Force max component initial, final = 1.11182 4.23143e-05 Final line search alpha, max atom move = 1 4.23143e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17222 | 0.17222 | 0.17222 | 0.0 | 74.81 Neigh | 0.02425 | 0.02425 | 0.02425 | 0.0 | 10.53 Comm | 0.0095093 | 0.0095093 | 0.0095093 | 0.0 | 4.13 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.03 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.16 Other | | 0.02379 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794029 -516.48679 -516.48679 2.4411148 -4.0993006 61.363498 -49.940853 -516.48679 0 794100 -516.48681 -516.48681 -10.761007 -7.1753718 -15.262101 -9.8455473 -516.48681 0 794200 -516.48681 -516.48681 0.060351814 0.024337884 0.023680044 0.13303751 -516.48681 0 794300 -516.48681 -516.48681 0.00054379306 0.00035104593 0.00025896273 0.0010213705 -516.48681 0 794400 -516.48681 -516.48681 1.0105792e-05 5.0635869e-05 4.3173137e-05 -6.349163e-05 -516.48681 0 794500 -516.48681 -516.48681 4.2737218e-08 3.2173438e-08 4.333897e-08 5.2699246e-08 -516.48681 0 794579 -516.48681 -516.48681 4.2390821e-09 8.2853134e-09 -1.2945364e-09 5.7264692e-09 -516.48681 0 Loop time of 0.254871 on 1 procs for 550 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 = -516.48679307 -516.486807307 -516.486807307 Force two-norm initial, final = 0.0642382 1.20018e-11 Force max component initial, final = 0.0487743 6.58549e-12 Final line search alpha, max atom move = 1 6.58549e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21345 | 0.21345 | 0.21345 | 0.0 | 83.75 Neigh | 0.0023956 | 0.0023956 | 0.0023956 | 0.0 | 0.94 Comm | 0.0091579 | 0.0091579 | 0.0091579 | 0.0 | 3.59 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.17 Other | | 0.02938 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 794579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794579 -516.49086 -516.49086 10.234941 -824.41917 -90.300229 945.42422 -516.49086 0 794600 -516.49422 -516.49422 -217.85188 -151.78208 -378.92883 -122.84474 -516.49422 0 794700 -516.49485 -516.49485 5.0363237 1.7839009 15.320424 -1.9953536 -516.49485 0 794800 -516.49486 -516.49486 -1.7985237 -4.3030924 -2.1717548 1.0792762 -516.49486 0 794900 -516.49486 -516.49486 -0.20527994 -0.23532146 -0.18697128 -0.19354709 -516.49486 0 794936 -516.49486 -516.49486 0.0014561451 0.014182241 0.014402902 -0.024216708 -516.49486 0 Loop time of 0.179849 on 1 procs for 357 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.490857501 -516.494861782 -516.494861782 Force two-norm initial, final = 1.02872 4.29218e-05 Force max component initial, final = 0.751451 1.9244e-05 Final line search alpha, max atom move = 1 1.9244e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1336 | 0.1336 | 0.1336 | 0.0 | 74.28 Neigh | 0.020062 | 0.020062 | 0.020062 | 0.0 | 11.16 Comm | 0.0074499 | 0.0074499 | 0.0074499 | 0.0 | 4.14 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.15 Other | | 0.01842 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 794936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794936 -516.52359 -516.52359 -106.31213 -682.32424 -180.51124 543.8991 -516.52359 0 795000 -516.52472 -516.52472 -43.183628 -14.492241 -26.693858 -88.364785 -516.52472 0 795100 -516.52475 -516.52475 -0.80280333 0.65059526 3.0154859 -6.0744912 -516.52475 0 795200 -516.52475 -516.52475 0.17837278 0.072297222 0.361746 0.10107512 -516.52475 0 795300 -516.52475 -516.52475 0.0052345787 -0.00943554 -0.017412747 0.042552023 -516.52475 0 795384 -516.52475 -516.52475 0.01794599 0.010123174 0.027252113 0.016462685 -516.52475 0 Loop time of 0.229562 on 1 procs for 448 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 = -516.523589621 -516.524751941 -516.524751941 Force two-norm initial, final = 0.722442 2.67237e-05 Force max component initial, final = 0.542449 2.16659e-05 Final line search alpha, max atom move = 1 2.16659e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17916 | 0.17916 | 0.17916 | 0.0 | 78.04 Neigh | 0.015903 | 0.015903 | 0.015903 | 0.0 | 6.93 Comm | 0.0090241 | 0.0090241 | 0.0090241 | 0.0 | 3.93 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.14 Other | | 0.02508 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795384 -516.56406 -516.56406 -250.40047 -672.74801 -250.39379 171.94038 -516.56406 0 795400 -516.56421 -516.56421 3.3300316 -13.203189 28.489948 -5.2966638 -516.56421 0 795500 -516.56423 -516.56423 -0.35616709 -0.59328245 -0.15512595 -0.32009289 -516.56423 0 795600 -516.56423 -516.56423 -0.42154947 -0.045626704 -0.90744391 -0.31157778 -516.56423 0 795700 -516.56423 -516.56423 -0.13613158 -0.15973282 0.021820246 -0.27048218 -516.56423 0 795800 -516.56423 -516.56423 0.002918708 0.0037934674 0.0010744656 0.0038881911 -516.56423 0 795900 -516.56423 -516.56423 1.9358044e-06 -2.7094348e-05 6.8289523e-06 2.6072809e-05 -516.56423 0 795911 -516.56423 -516.56423 -1.3218124e-05 -5.9150427e-05 2.5862853e-05 -6.3667976e-06 -516.56423 0 Loop time of 0.253626 on 1 procs for 527 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 = -516.564063397 -516.564231193 -516.564231193 Force two-norm initial, final = 0.58893 6.35531e-08 Force max component initial, final = 0.534846 4.703e-08 Final line search alpha, max atom move = 1 4.703e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20519 | 0.20519 | 0.20519 | 0.0 | 80.90 Neigh | 0.0069003 | 0.0069003 | 0.0069003 | 0.0 | 2.72 Comm | 0.01004 | 0.01004 | 0.01004 | 0.0 | 3.96 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.04 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.17 Other | | 0.03097 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795911 -516.60278 -516.60278 -362.51042 -683.52479 -289.84837 -114.15809 -516.60278 0 796000 -516.60286 -516.60286 -0.27715134 0.29121947 0.16955625 -1.2922297 -516.60286 0 796100 -516.60286 -516.60286 0.32504024 0.53058289 0.37215696 0.072380882 -516.60286 0 796200 -516.60286 -516.60286 -0.096679371 0.068277802 -0.054674836 -0.30364108 -516.60286 0 796300 -516.60286 -516.60286 -0.001431199 -0.00037385224 -0.0047175222 0.00079777745 -516.60286 0 796400 -516.60286 -516.60286 -7.1363725e-05 -0.00016648575 -0.00016389942 0.00011629399 -516.60286 0 796481 -516.60286 -516.60286 -3.5279512e-06 -9.6243346e-06 1.6421123e-05 -1.7380642e-05 -516.60286 0 Loop time of 0.278728 on 1 procs for 570 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 = -516.602780421 -516.602862706 -516.602862706 Force two-norm initial, final = 0.5975 2.2082e-08 Force max component initial, final = 0.543349 1.38131e-08 Final line search alpha, max atom move = 1 1.38131e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22951 | 0.22951 | 0.22951 | 0.0 | 82.34 Neigh | 0.0031953 | 0.0031953 | 0.0031953 | 0.0 | 1.15 Comm | 0.010637 | 0.010637 | 0.010637 | 0.0 | 3.82 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.19 Other | | 0.03479 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 796481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796481 -516.63375 -516.63375 -358.77611 -615.274 -260.79397 -200.26035 -516.63375 0 796500 -516.63387 -516.63387 -4.8948026 -37.445099 31.201737 -8.4410462 -516.63387 0 796600 -516.63389 -516.63389 0.11645491 0.41553156 -0.0013291961 -0.064837647 -516.63389 0 796601 -516.63389 -516.63389 -0.14416972 -0.079241601 -0.25776824 -0.09549933 -516.63389 0 Loop time of 0.0644641 on 1 procs for 120 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 = -516.633754172 -516.633886663 -516.633886663 Force two-norm initial, final = 0.556142 0.000261646 Force max component initial, final = 0.489 0.00020483 Final line search alpha, max atom move = 1 0.00020483 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04829 | 0.04829 | 0.04829 | 0.0 | 74.91 Neigh | 0.0059404 | 0.0059404 | 0.0059404 | 0.0 | 9.22 Comm | 0.0027201 | 0.0027201 | 0.0027201 | 0.0 | 4.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.04 Modify | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.16 Other | | 0.007379 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 796601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796601 -516.65506 -516.65506 -239.6396 -430.74399 -179.81062 -108.36418 -516.65506 0 796700 -516.65511 -516.65511 0.0012797387 -0.068138386 0.025191439 0.046786163 -516.65511 0 796770 -516.65511 -516.65511 0.060853338 0.075843916 0.05443743 0.052278669 -516.65511 0 Loop time of 0.0756719 on 1 procs for 169 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 = -516.655060881 -516.655106923 -516.655106923 Force two-norm initial, final = 0.381414 0.000110673 Force max component initial, final = 0.342276 6.02667e-05 Final line search alpha, max atom move = 1 6.02667e-05 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062049 | 0.062049 | 0.062049 | 0.0 | 82.00 Neigh | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 1.30 Comm | 0.0028121 | 0.0028121 | 0.0028121 | 0.0 | 3.72 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.18 Other | | 0.009676 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 796770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796770 -516.66737 -516.66737 -122.45574 -236.82641 -99.199556 -31.341238 -516.66737 0 796800 -516.66738 -516.66738 -0.17367159 -2.5717151 -1.7613821 3.8120824 -516.66738 0 796900 -516.66738 -516.66738 0.16771615 0.038533346 0.33295508 0.13166003 -516.66738 0 797000 -516.66738 -516.66738 0.040743712 0.016477971 0.061733931 0.044019234 -516.66738 0 797100 -516.66738 -516.66738 0.0074741796 -0.0037746926 0.016552027 0.0096452042 -516.66738 0 797200 -516.66738 -516.66738 2.5528085e-06 0.00061225632 -0.00055653084 -4.8067054e-05 -516.66738 0 797224 -516.66738 -516.66738 -1.6777511e-05 -1.4845064e-05 -2.1236504e-05 -1.4250963e-05 -516.66738 0 Loop time of 0.236484 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.667368535 -516.667376881 -516.667376881 Force two-norm initial, final = 0.205579 2.40756e-08 Force max component initial, final = 0.188162 1.68717e-08 Final line search alpha, max atom move = 1 1.68717e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1956 | 0.1956 | 0.1956 | 0.0 | 82.71 Neigh | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.20 Comm | 0.009059 | 0.009059 | 0.009059 | 0.0 | 3.83 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.04 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.17 Other | | 0.03084 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 797224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797224 -516.67115 -516.67115 -35.521288 -70.64157 -29.765702 -6.1565915 -516.67115 0 797300 -516.67115 -516.67115 -0.066274052 -0.10759468 0.02167773 -0.1129052 -516.67115 0 797400 -516.67115 -516.67115 -0.068406553 -0.069049219 -0.19032016 0.05414972 -516.67115 0 797500 -516.67115 -516.67115 -0.0499275 5.5657452e-06 -0.02823456 -0.12155351 -516.67115 0 797600 -516.67115 -516.67115 -0.00056324706 -0.0070516196 0.0072554885 -0.0018936102 -516.67115 0 797675 -516.67115 -516.67115 2.4454969e-05 -4.5273831e-05 0.00021491282 -9.6274083e-05 -516.67115 0 Loop time of 0.228752 on 1 procs for 451 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.671149524 -516.671150177 -516.671150177 Force two-norm initial, final = 0.0611013 1.92555e-07 Force max component initial, final = 0.0561221 1.70737e-07 Final line search alpha, max atom move = 1 1.70737e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18895 | 0.18895 | 0.18895 | 0.0 | 82.60 Neigh | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.37 Comm | 0.0091717 | 0.0091717 | 0.0091717 | 0.0 | 4.01 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.17 Other | | 0.0293 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 797675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797675 -516.66639 -516.66639 44.835451 89.130815 37.562128 7.8134106 -516.66639 0 797700 -516.66639 -516.66639 -0.40974802 -0.28736883 -0.15526092 -0.7866143 -516.66639 0 797800 -516.66639 -516.66639 -0.13109447 -0.0020393979 -0.1957192 -0.1955248 -516.66639 0 797900 -516.66639 -516.66639 -0.094851323 -0.093542734 -0.1857412 -0.0052700333 -516.66639 0 797956 -516.66639 -516.66639 -0.055446543 0.022199477 -0.11386679 -0.074672316 -516.66639 0 Loop time of 0.130326 on 1 procs for 281 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 = -516.666389015 -516.666390055 -516.666390055 Force two-norm initial, final = 0.0770969 0.000122905 Force max component initial, final = 0.0708098 9.04631e-05 Final line search alpha, max atom move = 1 9.04631e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10941 | 0.10941 | 0.10941 | 0.0 | 83.95 Neigh | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.41 Comm | 0.0046823 | 0.0046823 | 0.0046823 | 0.0 | 3.59 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.03 Modify | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.18 Other | | 0.01543 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 797956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797956 -516.65311 -516.65311 134.49526 258.17754 107.94222 37.366035 -516.65311 0 798000 -516.65312 -516.65312 -1.3886723 0.36349406 -2.6987874 -1.8307235 -516.65312 0 798100 -516.65312 -516.65312 -0.33804713 -0.87096593 0.001528353 -0.14470382 -516.65312 0 798200 -516.65312 -516.65312 -0.11898989 -0.091161702 -0.23681203 -0.02899594 -516.65312 0 798204 -516.65312 -516.65312 -0.077884565 -0.18908919 0.023905152 -0.068469661 -516.65312 0 Loop time of 0.126378 on 1 procs for 248 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 = -516.653111543 -516.65312188 -516.65312188 Force two-norm initial, final = 0.224382 0.000178083 Force max component initial, final = 0.205113 0.000150224 Final line search alpha, max atom move = 1 0.000150224 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1042 | 0.1042 | 0.1042 | 0.0 | 82.45 Neigh | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.49 Comm | 0.004971 | 0.004971 | 0.004971 | 0.0 | 3.93 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.05 Modify | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.17 Other | | 0.0163 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 798204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798204 -516.63075 -516.63075 254.98511 454.62489 190.11525 120.21518 -516.63075 0 798300 -516.6308 -516.6308 0.016157434 0.36986942 0.19554066 -0.51693777 -516.6308 0 798400 -516.6308 -516.6308 -0.051748753 0.019496093 0.18930972 -0.36405207 -516.6308 0 798500 -516.6308 -516.6308 -0.012088672 -0.011159357 -0.019168481 -0.0059381774 -516.6308 0 798600 -516.6308 -516.6308 -0.001437082 -0.0014956727 -0.0012962892 -0.001519284 -516.6308 0 798700 -516.6308 -516.6308 1.4936591e-08 1.6960331e-08 -1.0599117e-07 1.3384062e-07 -516.6308 0 798754 -516.6308 -516.6308 -7.7828582e-10 -5.8604261e-10 -1.5678322e-09 -1.8098262e-10 -516.6308 0 Loop time of 0.301078 on 1 procs for 550 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 = -516.630745651 -516.630800194 -516.630800194 Force two-norm initial, final = 0.403779 2.23823e-12 Force max component initial, final = 0.36121 1.24583e-12 Final line search alpha, max atom move = 1 1.24583e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24578 | 0.24578 | 0.24578 | 0.0 | 81.63 Neigh | 0.0035245 | 0.0035245 | 0.0035245 | 0.0 | 1.17 Comm | 0.011753 | 0.011753 | 0.011753 | 0.0 | 3.90 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.03 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.18 Other | | 0.03939 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 798754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798754 -516.59854 -516.59854 360.61604 624.62443 266.11729 191.10641 -516.59854 0 798800 -516.59867 -516.59867 -0.64890106 1.2828616 1.2326589 -4.4622236 -516.59867 0 798900 -516.59867 -516.59867 -0.25748311 -0.57344999 -0.077094296 -0.12190504 -516.59867 0 799000 -516.59867 -516.59867 -0.26168798 -0.64592326 -0.04207918 -0.097061504 -516.59867 0 799100 -516.59867 -516.59867 0.10776322 0.16883805 0.22176909 -0.067317487 -516.59867 0 799200 -516.59867 -516.59867 -0.0024190406 -0.0021006591 -0.030444421 0.025287958 -516.59867 0 799300 -516.59867 -516.59867 -0.00030354191 -0.00032020341 -0.00044463092 -0.00014579142 -516.59867 0 799400 -516.59867 -516.59867 -5.4597784e-08 8.2095602e-07 -1.0686353e-06 8.3885963e-08 -516.59867 0 799500 -516.59867 -516.59867 7.1041369e-09 2.1241918e-08 1.5588915e-08 -1.5518422e-08 -516.59867 0 799505 -516.59867 -516.59867 6.4403236e-08 1.3279278e-07 5.9595844e-08 8.2108818e-10 -516.59867 0 Loop time of 0.379088 on 1 procs for 751 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 = -516.598541265 -516.598670596 -516.598670596 Force two-norm initial, final = 0.561979 1.24658e-10 Force max component initial, final = 0.496346 1.05522e-10 Final line search alpha, max atom move = 1 1.05522e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30633 | 0.30633 | 0.30633 | 0.0 | 80.81 Neigh | 0.0099378 | 0.0099378 | 0.0099378 | 0.0 | 2.62 Comm | 0.014855 | 0.014855 | 0.014855 | 0.0 | 3.92 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.04 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.17 Other | | 0.04719 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 799505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799505 -516.55942 -516.55942 351.12771 681.42741 287.61963 84.336088 -516.55942 0 799600 -516.5595 -516.5595 -0.34615017 -0.24875007 -0.64294559 -0.14675486 -516.5595 0 799700 -516.5595 -516.5595 -0.23197682 0.066344983 -0.74845239 -0.013823061 -516.5595 0 799800 -516.5595 -516.5595 -0.025743261 0.024509619 -0.033287823 -0.06845158 -516.5595 0 799900 -516.5595 -516.5595 -0.00029558471 0.0013974721 -0.0012857844 -0.00099844184 -516.5595 0 800000 -516.5595 -516.5595 -1.6120094e-06 -3.3708401e-06 -2.9065615e-07 -1.1745319e-06 -516.5595 0 800100 -516.5595 -516.5595 1.6381095e-08 1.1673957e-08 2.623071e-08 1.1238619e-08 -516.5595 0 800161 -516.5595 -516.5595 -2.7360975e-09 4.6852463e-09 -3.8253683e-09 -9.0681704e-09 -516.5595 0 Loop time of 0.346562 on 1 procs for 656 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 = -516.559424485 -516.559495764 -516.559495764 Force two-norm initial, final = 0.591832 8.92771e-12 Force max component initial, final = 0.541589 7.20891e-12 Final line search alpha, max atom move = 1 7.20891e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2853 | 0.2853 | 0.2853 | 0.0 | 82.32 Neigh | 0.0025091 | 0.0025091 | 0.0025091 | 0.0 | 0.72 Comm | 0.01338 | 0.01338 | 0.01338 | 0.0 | 3.86 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.17 Other | | 0.04465 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800161 -516.52035 -516.52035 251.37934 683.58158 250.21966 -179.66323 -516.52035 0 800200 -516.52054 -516.52054 8.1946409 -5.9168687 14.023809 16.476982 -516.52054 0 800300 -516.52055 -516.52055 0.54669296 3.3197102 0.89313148 -2.5727628 -516.52055 0 800400 -516.52055 -516.52055 0.063472352 -0.22849957 0.18815915 0.23075748 -516.52055 0 800500 -516.52055 -516.52055 -0.0037138387 0.045727005 0.0039021271 -0.060770648 -516.52055 0 800600 -516.52055 -516.52055 -0.0011468129 -0.0012662322 -0.0011961432 -0.00097806326 -516.52055 0 800678 -516.52055 -516.52055 -1.5874448e-06 -3.6894364e-06 -8.2110707e-06 7.1381726e-06 -516.52055 0 Loop time of 0.287572 on 1 procs for 517 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.520353567 -516.520553483 -516.520553483 Force two-norm initial, final = 0.598251 1.65205e-08 Force max component initial, final = 0.543405 6.52788e-09 Final line search alpha, max atom move = 1 6.52788e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23608 | 0.23608 | 0.23608 | 0.0 | 82.09 Neigh | 0.0049171 | 0.0049171 | 0.0049171 | 0.0 | 1.71 Comm | 0.010694 | 0.010694 | 0.010694 | 0.0 | 3.72 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.17 Other | | 0.03532 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 800678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800678 -516.4914 -516.4914 147.2127 725.31656 196.1452 -479.82367 -516.4914 0 800700 -516.4924 -516.4924 -23.164373 -20.65039 -29.794608 -19.048121 -516.4924 0 800800 -516.49254 -516.49254 0.21614943 -9.4130919 8.7016431 1.3598971 -516.49254 0 800900 -516.49254 -516.49254 0.13986549 0.048546825 0.51340426 -0.14235463 -516.49254 0 801000 -516.49254 -516.49254 0.17555557 0.029085073 0.42951889 0.068062741 -516.49254 0 801100 -516.49254 -516.49254 0.057528944 0.046839338 0.044537364 0.08121013 -516.49254 0 801200 -516.49254 -516.49254 0.021680926 0.012172526 0.025690546 0.027179708 -516.49254 0 801292 -516.49254 -516.49254 0.0019843107 0.0029631344 0.0035143993 -0.00052460158 -516.49254 0 Loop time of 0.335241 on 1 procs for 614 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.491396758 -516.492541418 -516.492541418 Force two-norm initial, final = 0.719784 4.12523e-06 Force max component initial, final = 0.576642 2.79392e-06 Final line search alpha, max atom move = 1 2.79392e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26642 | 0.26642 | 0.26642 | 0.0 | 79.47 Neigh | 0.016315 | 0.016315 | 0.016315 | 0.0 | 4.87 Comm | 0.012919 | 0.012919 | 0.012919 | 0.0 | 3.85 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.03 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.16 Other | | 0.03894 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 801292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801292 -516.48425 -516.48425 80.308121 890.52007 129.77722 -779.37293 -516.48425 0 801300 -516.48636 -516.48636 120.15462 -210.20483 302.10061 268.56808 -516.48636 0 801400 -516.48781 -516.48781 -12.786147 17.001005 -49.080851 -6.2785958 -516.48781 0 801500 -516.48782 -516.48782 1.4359344 5.3454832 -0.74233517 -0.29534474 -516.48782 0 801600 -516.48782 -516.48782 -0.71444737 0.10993998 -1.3123849 -0.94089716 -516.48782 0 801660 -516.48782 -516.48782 -0.079081267 -0.097826631 -0.058483889 -0.080933281 -516.48782 0 Loop time of 0.22539 on 1 procs for 368 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 = -516.484251216 -516.487823444 -516.487823444 Force two-norm initial, final = 0.967308 0.000184184 Force max component initial, final = 0.707955 7.77318e-05 Final line search alpha, max atom move = 1 7.77318e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16749 | 0.16749 | 0.16749 | 0.0 | 74.31 Neigh | 0.021863 | 0.021863 | 0.021863 | 0.0 | 9.70 Comm | 0.0094862 | 0.0094862 | 0.0094862 | 0.0 | 4.21 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.04 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.16 Other | | 0.02611 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 801660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801660 -516.50893 -516.50893 -26.668186 1066.3778 19.240286 -1165.6226 -516.50893 0 801700 -516.51741 -516.51741 -87.374662 -286.5375 82.638826 -58.22531 -516.51741 0 801800 -516.51829 -516.51829 -6.7845124 -12.231818 -3.3518953 -4.769824 -516.51829 0 801900 -516.51831 -516.51831 -1.0774208 -1.4611177 -0.18571482 -1.5854297 -516.51831 0 802000 -516.51831 -516.51831 0.074815663 0.11099234 0.026434545 0.087020107 -516.51831 0 802100 -516.51831 -516.51831 -0.050754968 -0.030928945 -0.059177037 -0.062158922 -516.51831 0 802200 -516.51831 -516.51831 -0.00033878438 -0.00048300064 -0.00026205722 -0.00027129529 -516.51831 0 802300 -516.51831 -516.51831 -8.0729e-07 2.8068829e-07 -2.3532672e-06 -3.4929103e-07 -516.51831 0 802400 -516.51831 -516.51831 1.4555043e-07 1.6595708e-07 1.032272e-07 1.67467e-07 -516.51831 0 802408 -516.51831 -516.51831 -1.731618e-08 1.7318549e-08 -1.8878663e-08 -5.0388427e-08 -516.51831 0 Loop time of 0.37654 on 1 procs for 748 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.508928608 -516.518314524 -516.518314524 Force two-norm initial, final = 1.29058 9.20577e-11 Force max component initial, final = 0.926437 4.00566e-11 Final line search alpha, max atom move = 1 4.00566e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29239 | 0.29239 | 0.29239 | 0.0 | 77.65 Neigh | 0.021349 | 0.021349 | 0.021349 | 0.0 | 5.67 Comm | 0.014726 | 0.014726 | 0.014726 | 0.0 | 3.91 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.16 Other | | 0.04736 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802408 -516.58215 -516.58215 -268.11525 738.3926 -28.716443 -1514.0219 -516.58215 0 802500 -516.59546 -516.59546 -120.7975 -311.30348 -150.19724 99.108205 -516.59546 0 802600 -516.59568 -516.59568 -4.0660045 -6.4570398 -5.750392 0.0094183914 -516.59568 0 802700 -516.59569 -516.59569 0.35190916 0.3293369 0.68280163 0.043588958 -516.59569 0 802800 -516.59569 -516.59569 1.1829918 2.6533313 1.8071964 -0.91155229 -516.59569 0 802900 -516.59569 -516.59569 0.52536995 0.28721724 0.89112934 0.39776328 -516.59569 0 803000 -516.59569 -516.59569 0.10066787 0.21031228 -0.079486664 0.171178 -516.59569 0 803018 -516.59569 -516.59569 0.11073692 0.18397331 -0.014281444 0.1625189 -516.59569 0 Loop time of 0.330638 on 1 procs for 610 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 = -516.582150654 -516.595689535 -516.595689535 Force two-norm initial, final = 1.39432 0.000216899 Force max component initial, final = 1.20268 0.000146012 Final line search alpha, max atom move = 1 0.000146012 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24473 | 0.24473 | 0.24473 | 0.0 | 74.02 Neigh | 0.033108 | 0.033108 | 0.033108 | 0.0 | 10.01 Comm | 0.014343 | 0.014343 | 0.014343 | 0.0 | 4.34 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.16 Other | | 0.03785 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803018 -516.69888 -516.69888 -311.21439 427.35685 74.119331 -1435.1194 -516.69888 0 803100 -516.70847 -516.70847 37.982252 27.198211 41.271229 45.477315 -516.70847 0 803200 -516.70868 -516.70868 0.79272283 -5.7102087 -1.2875391 9.3759163 -516.70868 0 803300 -516.70868 -516.70868 0.36343507 -0.33003546 2.2501383 -0.82979766 -516.70868 0 803400 -516.70868 -516.70868 -0.014036995 -0.15779269 0.060495491 0.055186219 -516.70868 0 803477 -516.70868 -516.70868 0.014527361 0.021932201 0.0046338328 0.01701605 -516.70868 0 Loop time of 0.243795 on 1 procs for 459 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 = -516.69887515 -516.708678496 -516.708678496 Force two-norm initial, final = 1.24878 2.23634e-05 Force max component initial, final = 1.13926 1.74e-05 Final line search alpha, max atom move = 1 1.74e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17647 | 0.17647 | 0.17647 | 0.0 | 72.38 Neigh | 0.028665 | 0.028665 | 0.028665 | 0.0 | 11.76 Comm | 0.011065 | 0.011065 | 0.011065 | 0.0 | 4.54 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.03 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.15 Other | | 0.02716 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803477 -516.83267 -516.83267 -405.56261 -27.933403 167.06 -1355.8144 -516.83267 0 803500 -516.8392 -516.8392 48.792305 206.16008 -10.8528 -48.930365 -516.8392 0 803600 -516.84038 -516.84038 6.0490393 20.057155 3.5433754 -5.4534121 -516.84038 0 803700 -516.84039 -516.84039 -6.1891458 -8.4853306 -2.8820202 -7.2000867 -516.84039 0 803800 -516.84039 -516.84039 -0.065224514 -0.18713263 0.084319571 -0.092860487 -516.84039 0 803900 -516.84039 -516.84039 0.0092749552 -0.016286262 0.044833389 -0.0007222615 -516.84039 0 804000 -516.84039 -516.84039 0.0039941388 0.017531086 0.00062765594 -0.0061763258 -516.84039 0 804100 -516.84039 -516.84039 0.00036735579 0.00027532413 0.001917927 -0.0010911838 -516.84039 0 804200 -516.84039 -516.84039 2.1578287e-06 1.5537687e-05 -1.0187182e-05 1.1229805e-06 -516.84039 0 804204 -516.84039 -516.84039 -7.1253324e-08 9.6279234e-06 -8.7721956e-06 -1.0694877e-06 -516.84039 0 Loop time of 0.375845 on 1 procs for 727 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.832670966 -516.840388672 -516.840388672 Force two-norm initial, final = 1.14313 5.83138e-08 Force max component initial, final = 1.07581 1.45382e-08 Final line search alpha, max atom move = 1 1.45382e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29281 | 0.29281 | 0.29281 | 0.0 | 77.91 Neigh | 0.021533 | 0.021533 | 0.021533 | 0.0 | 5.73 Comm | 0.015282 | 0.015282 | 0.015282 | 0.0 | 4.07 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.16 Other | | 0.04548 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804204 -516.97 -516.97 -454.25401 -392.1458 243.02274 -1213.639 -516.97 0 804300 -516.97546 -516.97546 20.132264 18.756912 42.03103 -0.3911505 -516.97546 0 804400 -516.97548 -516.97548 0.64666434 1.2796099 1.0898482 -0.42946508 -516.97548 0 804500 -516.97548 -516.97548 0.32685855 1.0366243 0.57125783 -0.62730648 -516.97548 0 804600 -516.97548 -516.97548 -0.0052940588 -0.0094834901 -0.031695975 0.025297289 -516.97548 0 804700 -516.97548 -516.97548 -0.0054715304 0.0069658309 -0.036849683 0.013469261 -516.97548 0 804800 -516.97548 -516.97548 6.3028273e-05 0.015556024 -0.0020265144 -0.013340425 -516.97548 0 804900 -516.97548 -516.97548 0.00041591567 0.00038933346 0.00057501265 0.00028340088 -516.97548 0 805000 -516.97548 -516.97548 -2.3962583e-07 -3.5279901e-07 -1.1209208e-07 -2.5398641e-07 -516.97548 0 805100 -516.97548 -516.97548 -1.5951136e-08 -1.9166475e-08 -1.439586e-08 -1.4291075e-08 -516.97548 0 805114 -516.97548 -516.97548 3.5227277e-09 -3.9220648e-09 2.1804283e-09 1.230982e-08 -516.97548 0 Loop time of 0.539347 on 1 procs for 910 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.970001065 -516.975483687 -516.975483687 Force two-norm initial, final = 1.08037 1.73867e-11 Force max component initial, final = 0.962615 9.76444e-12 Final line search alpha, max atom move = 1 9.76444e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43264 | 0.43264 | 0.43264 | 0.0 | 80.21 Neigh | 0.027977 | 0.027977 | 0.027977 | 0.0 | 5.19 Comm | 0.019866 | 0.019866 | 0.019866 | 0.0 | 3.68 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.16 Other | | 0.05789 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 805114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805114 -517.0898 -517.0898 -436.73083 -625.89607 304.64124 -988.93765 -517.0898 0 805200 -517.09309 -517.09309 -4.4145663 -19.697689 14.480777 -8.0267867 -517.09309 0 805300 -517.09311 -517.09311 0.030356438 -0.18922509 -0.073541173 0.35383557 -517.09311 0 805400 -517.09311 -517.09311 -0.010980537 -0.00051755827 0.0029064358 -0.035330489 -517.09311 0 805500 -517.09311 -517.09311 0.0001645292 4.9327829e-05 0.00014775329 0.00029650649 -517.09311 0 805600 -517.09311 -517.09311 3.8316182e-06 -8.5491816e-06 1.5992607e-05 4.0514293e-06 -517.09311 0 805700 -517.09311 -517.09311 -6.2480425e-07 -4.8829124e-07 -6.4381002e-07 -7.423115e-07 -517.09311 0 805747 -517.09311 -517.09311 -1.1687642e-08 -4.0549623e-08 -6.5431145e-09 1.2029811e-08 -517.09311 0 Loop time of 0.344504 on 1 procs for 633 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 = -517.089802596 -517.093112043 -517.093112043 Force two-norm initial, final = 0.994618 3.44184e-11 Force max component initial, final = 0.784138 3.21502e-11 Final line search alpha, max atom move = 1 3.21502e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26493 | 0.26493 | 0.26493 | 0.0 | 76.90 Neigh | 0.022272 | 0.022272 | 0.022272 | 0.0 | 6.46 Comm | 0.014718 | 0.014718 | 0.014718 | 0.0 | 4.27 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.17 Other | | 0.0419 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 805747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805747 -517.17284 -517.17284 -450.17293 -960.63506 374.02686 -763.91058 -517.17284 0 805800 -517.17473 -517.17473 -2.3266554 0.81512796 -2.4703884 -5.3247056 -517.17473 0 805900 -517.17478 -517.17478 -6.057882 -11.3379 0.97721607 -7.8129623 -517.17478 0 806000 -517.17478 -517.17478 0.43129257 0.96323151 1.246372 -0.91572575 -517.17478 0 806100 -517.17478 -517.17478 0.11787829 0.066958329 0.99360572 -0.70692919 -517.17478 0 806200 -517.17478 -517.17478 -0.030203766 -0.025920881 -0.033208151 -0.031482265 -517.17478 0 806300 -517.17478 -517.17478 -1.5551545e-06 6.3546906e-05 -8.2599209e-05 1.438684e-05 -517.17478 0 806400 -517.17478 -517.17478 1.4121943e-07 -1.344328e-07 6.2509544e-07 -6.7004361e-08 -517.17478 0 806500 -517.17478 -517.17478 -9.9702039e-10 -5.8368163e-09 7.4184552e-09 -4.5727e-09 -517.17478 0 806511 -517.17478 -517.17478 -9.2902053e-08 -1.9634482e-07 -4.9364276e-08 -3.2997066e-08 -517.17478 0 Loop time of 0.517806 on 1 procs for 764 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.172841373 -517.174778667 -517.174778667 Force two-norm initial, final = 1.03676 1.64991e-10 Force max component initial, final = 0.761507 1.55659e-10 Final line search alpha, max atom move = 1 1.55659e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41656 | 0.41656 | 0.41656 | 0.0 | 80.45 Neigh | 0.016214 | 0.016214 | 0.016214 | 0.0 | 3.13 Comm | 0.026314 | 0.026314 | 0.026314 | 0.0 | 5.08 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.11 Other | | 0.05799 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 806511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806511 -517.20841 -517.20841 -283.04705 -930.30037 483.83778 -402.67856 -517.20841 0 806600 -517.20905 -517.20905 -5.1752952 -8.3082943 -11.238134 4.0205429 -517.20905 0 806700 -517.20905 -517.20905 0.1196233 0.21777594 1.8482281 -1.7071341 -517.20905 0 806800 -517.20906 -517.20906 0.23292309 0.010207549 1.0205361 -0.33197442 -517.20906 0 806900 -517.20906 -517.20906 -0.034820497 0.1256429 -0.12635677 -0.10374761 -517.20906 0 807000 -517.20906 -517.20906 0.0093064996 0.01729548 0.013641932 -0.0030179129 -517.20906 0 807018 -517.20906 -517.20906 0.010269963 0.007952969 0.009709235 0.013147685 -517.20906 0 Loop time of 0.257867 on 1 procs for 507 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.208407082 -517.209055145 -517.209055145 Force two-norm initial, final = 0.895943 1.44477e-05 Force max component initial, final = 0.737289 1.04193e-05 Final line search alpha, max atom move = 1 1.04193e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2107 | 0.2107 | 0.2107 | 0.0 | 81.71 Neigh | 0.0075037 | 0.0075037 | 0.0075037 | 0.0 | 2.91 Comm | 0.0095298 | 0.0095298 | 0.0095298 | 0.0 | 3.70 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.17 Other | | 0.02962 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807018 -517.19721 -517.19721 120.82425 -446.08569 677.03534 131.52309 -517.19721 0 807100 -517.19739 -517.19739 -0.50785508 -0.67640139 -0.66061793 -0.18654591 -517.19739 0 807200 -517.19739 -517.19739 0.34881276 0.74973236 0.16046033 0.1362456 -517.19739 0 807300 -517.19739 -517.19739 -0.10274416 -0.37612845 -0.10286622 0.1707622 -517.19739 0 807400 -517.19739 -517.19739 -0.0021657136 -0.0043441905 0.00012211016 -0.0022750603 -517.19739 0 807419 -517.19739 -517.19739 0.0042065191 0.0051627729 0.003127882 0.0043289024 -517.19739 0 Loop time of 0.188817 on 1 procs for 401 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.197209463 -517.197386667 -517.197386667 Force two-norm initial, final = 0.652031 8.20344e-06 Force max component initial, final = 0.53649 4.09229e-06 Final line search alpha, max atom move = 1 4.09229e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15751 | 0.15751 | 0.15751 | 0.0 | 83.42 Neigh | 0.0029366 | 0.0029366 | 0.0029366 | 0.0 | 1.56 Comm | 0.0067928 | 0.0067928 | 0.0067928 | 0.0 | 3.60 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.04 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.16 Other | | 0.02121 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 807419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807419 -517.1445 -517.1445 366.5717 -271.71507 765.9428 605.48737 -517.1445 0 807500 -517.14551 -517.14551 12.915308 -15.023828 15.063984 38.705768 -517.14551 0 807600 -517.14552 -517.14552 -0.21980038 -0.36743591 -0.99672419 0.70475897 -517.14552 0 807700 -517.14552 -517.14552 -0.053661223 -0.029981087 -0.035996581 -0.095006001 -517.14552 0 807800 -517.14552 -517.14552 0.07084929 0.074400341 0.081018216 0.057129314 -517.14552 0 807848 -517.14552 -517.14552 -0.00069162121 0.00048376242 -0.002206687 -0.00035193899 -517.14552 0 Loop time of 0.197952 on 1 procs for 429 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 = -517.144495521 -517.145524327 -517.145524327 Force two-norm initial, final = 0.815739 2.25488e-06 Force max component initial, final = 0.606979 1.74859e-06 Final line search alpha, max atom move = 1 1.74859e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1547 | 0.1547 | 0.1547 | 0.0 | 78.15 Neigh | 0.010298 | 0.010298 | 0.010298 | 0.0 | 5.20 Comm | 0.0084455 | 0.0084455 | 0.0084455 | 0.0 | 4.27 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.17 Other | | 0.02411 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807848 -517.05971 -517.05971 536.16152 -137.6248 790.78977 955.3196 -517.05971 0 807900 -517.06203 -517.06203 -32.196376 12.182352 -36.20215 -72.569331 -517.06203 0 808000 -517.06213 -517.06213 7.7079774 -7.0946134 15.065048 15.153498 -517.06213 0 808100 -517.06213 -517.06213 0.28259856 0.51654107 0.8399613 -0.50870669 -517.06213 0 808200 -517.06213 -517.06213 -0.0031239141 -0.051371749 0.033840561 0.0081594453 -517.06213 0 808278 -517.06213 -517.06213 -0.0073359917 0.052424183 -0.047913298 -0.02651886 -517.06213 0 Loop time of 0.223046 on 1 procs for 430 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 = -517.059708464 -517.062134249 -517.062134249 Force two-norm initial, final = 1.0142 6.28109e-05 Force max component initial, final = 0.757192 4.15703e-05 Final line search alpha, max atom move = 1 4.15703e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16213 | 0.16213 | 0.16213 | 0.0 | 72.69 Neigh | 0.024467 | 0.024467 | 0.024467 | 0.0 | 10.97 Comm | 0.010021 | 0.010021 | 0.010021 | 0.0 | 4.49 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.16 Other | | 0.02601 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 808278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808278 -516.95677 -516.95677 623.86817 -24.212606 702.72736 1193.0897 -516.95677 0 808300 -516.96026 -516.96026 62.318645 49.382744 62.372504 75.200686 -516.96026 0 808400 -516.96069 -516.96069 -1.677636 3.6574191 0.63149538 -9.3218224 -516.96069 0 808500 -516.9607 -516.9607 -0.10722657 -2.8990473 2.2883701 0.28899748 -516.9607 0 808600 -516.9607 -516.9607 0.98494811 1.24172 1.3649947 0.34812961 -516.9607 0 808700 -516.9607 -516.9607 0.2314703 -0.055244856 0.13442374 0.61523201 -516.9607 0 808800 -516.9607 -516.9607 0.1326194 0.25059959 0.12314203 0.024116584 -516.9607 0 808900 -516.9607 -516.9607 0.084255339 0.050880042 0.1520596 0.049826372 -516.9607 0 808957 -516.9607 -516.9607 -0.0085746426 -0.008849876 0.006380933 -0.023254985 -516.9607 0 Loop time of 0.326363 on 1 procs for 679 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 = -516.956768565 -516.960698214 -516.960698214 Force two-norm initial, final = 1.13356 2.73159e-05 Force max component initial, final = 0.945913 1.84381e-05 Final line search alpha, max atom move = 1 1.84381e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25109 | 0.25109 | 0.25109 | 0.0 | 76.93 Neigh | 0.020068 | 0.020068 | 0.020068 | 0.0 | 6.15 Comm | 0.013868 | 0.013868 | 0.013868 | 0.0 | 4.25 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.04 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.17 Other | | 0.04066 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808957 -516.85315 -516.85315 740.9667 216.77753 594.93084 1411.1917 -516.85315 0 809000 -516.85887 -516.85887 17.916474 18.42995 13.027524 22.291946 -516.85887 0 809100 -516.85915 -516.85915 -0.22384079 -1.2723547 1.2906013 -0.68976905 -516.85915 0 809200 -516.85915 -516.85915 -1.8739435 -2.1127423 -1.7943388 -1.7147494 -516.85915 0 809300 -516.85915 -516.85915 -0.61935514 -0.94883928 -0.41107742 -0.49814871 -516.85915 0 809400 -516.85915 -516.85915 0.19800169 0.39139408 0.12754666 0.075064346 -516.85915 0 809500 -516.85915 -516.85915 -0.039404836 -0.097673094 -0.072674796 0.052133382 -516.85915 0 809600 -516.85915 -516.85915 -0.00018135034 -0.022151463 0.0024624512 0.019144961 -516.85915 0 809700 -516.85915 -516.85915 0.005741755 0.0075743281 0.0088743566 0.00077658037 -516.85915 0 809744 -516.85915 -516.85915 -2.9393048e-05 -0.00090650257 1.6173897e-05 0.00080214952 -516.85915 0 Loop time of 0.357835 on 1 procs for 787 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.853147347 -516.859147769 -516.859147769 Force two-norm initial, final = 1.27228 9.66341e-07 Force max component initial, final = 1.11922 7.19264e-07 Final line search alpha, max atom move = 1 7.19264e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27528 | 0.27528 | 0.27528 | 0.0 | 76.93 Neigh | 0.023201 | 0.023201 | 0.023201 | 0.0 | 6.48 Comm | 0.015162 | 0.015162 | 0.015162 | 0.0 | 4.24 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.18 Other | | 0.04344 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809744 -516.76847 -516.76847 928.98635 630.75297 503.6672 1652.5389 -516.76847 0 809800 -516.77772 -516.77772 26.226864 -109.28668 90.568333 97.398941 -516.77772 0 809900 -516.77813 -516.77813 -2.5657669 0.61990654 -1.1534036 -7.1638035 -516.77813 0 810000 -516.77814 -516.77814 -0.43405959 -0.61676106 -0.38447198 -0.30094572 -516.77814 0 810100 -516.77814 -516.77814 -0.052205737 -0.18397666 0.048592758 -0.021233309 -516.77814 0 810200 -516.77814 -516.77814 -0.1097692 -0.36903614 0.1021017 -0.062373153 -516.77814 0 810300 -516.77814 -516.77814 -0.037819967 -0.025332794 -0.050563065 -0.037564041 -516.77814 0 810400 -516.77814 -516.77814 -0.016041105 -0.016345073 -0.0084789121 -0.023299331 -516.77814 0 810500 -516.77814 -516.77814 0.0012209921 -0.00010758346 -0.00021315656 0.0039837163 -516.77814 0 810567 -516.77814 -516.77814 -4.5979758e-06 -4.0208164e-05 5.9525865e-06 2.046165e-05 -516.77814 0 Loop time of 0.39489 on 1 procs for 823 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 = -516.768471872 -516.778140569 -516.778140569 Force two-norm initial, final = 1.51375 1.16096e-07 Force max component initial, final = 1.31125 3.19181e-08 Final line search alpha, max atom move = 1 3.19181e-08 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29859 | 0.29859 | 0.29859 | 0.0 | 75.61 Neigh | 0.031088 | 0.031088 | 0.031088 | 0.0 | 7.87 Comm | 0.016903 | 0.016903 | 0.016903 | 0.0 | 4.28 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.16 Other | | 0.04756 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 Neighbor list builds = 117 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 : 810567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810567 -516.7256 -516.7256 933.36817 846.4081 406.52991 1547.1665 -516.7256 0 810600 -516.73401 -516.73401 -54.006512 185.4015 -161.80161 -185.61942 -516.73401 0 810700 -516.73484 -516.73484 0.95878012 9.0797044 -7.7712474 1.5678834 -516.73484 0 810800 -516.73484 -516.73484 -6.2298369 -6.5913539 -5.5442635 -6.5538933 -516.73484 0 810900 -516.73484 -516.73484 0.053829053 0.13910684 0.039789235 -0.017408918 -516.73484 0 810955 -516.73484 -516.73484 0.089223734 0.20793239 0.11042434 -0.050685527 -516.73484 0 Loop time of 0.191186 on 1 procs for 388 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.725602359 -516.734842071 -516.734842071 Force two-norm initial, final = 1.48614 0.000196898 Force max component initial, final = 1.22848 0.000165169 Final line search alpha, max atom move = 1 0.000165169 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14048 | 0.14048 | 0.14048 | 0.0 | 73.48 Neigh | 0.019826 | 0.019826 | 0.019826 | 0.0 | 10.37 Comm | 0.0083187 | 0.0083187 | 0.0083187 | 0.0 | 4.35 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.17 Other | | 0.02218 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 810955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810955 -516.7159 -516.7159 501.94051 469.93679 230.47902 805.40573 -516.7159 0 811000 -516.71829 -516.71829 -133.67408 -81.325246 -148.06055 -171.63646 -516.71829 0 811100 -516.71843 -516.71843 4.8350027 8.1932849 2.296768 4.0149551 -516.71843 0 811200 -516.71843 -516.71843 0.95908341 0.079097484 1.6900766 1.1080761 -516.71843 0 811300 -516.71843 -516.71843 0.14430176 0.18925091 0.012063708 0.23159065 -516.71843 0 811391 -516.71843 -516.71843 0.004667074 0.0057977631 0.0036455053 0.0045579537 -516.71843 0 Loop time of 0.207997 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.715900947 -516.718434562 -516.718434562 Force two-norm initial, final = 0.786906 8.02963e-06 Force max component initial, final = 0.639979 4.60798e-06 Final line search alpha, max atom move = 1 4.60798e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15392 | 0.15392 | 0.15392 | 0.0 | 74.00 Neigh | 0.019254 | 0.019254 | 0.019254 | 0.0 | 9.26 Comm | 0.0092566 | 0.0092566 | 0.0092566 | 0.0 | 4.45 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.19 Other | | 0.02512 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 811391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811391 -516.71912 -516.71912 -6.3618997 -30.721324 -16.698241 28.333866 -516.71912 0 811400 -516.71913 -516.71913 3.7847545 5.7363178 2.4890297 3.1289159 -516.71913 0 811500 -516.71913 -516.71913 -0.029913283 -0.023449058 -0.050256107 -0.016034684 -516.71913 0 811600 -516.71913 -516.71913 -0.0084751817 -0.010993966 0.0032922811 -0.01772386 -516.71913 0 811700 -516.71913 -516.71913 -2.8595409e-05 -5.6256878e-05 -1.0584721e-05 -1.8944628e-05 -516.71913 0 811800 -516.71913 -516.71913 -6.0832286e-08 -3.9959392e-09 -1.0567611e-07 -7.2824808e-08 -516.71913 0 811900 -516.71913 -516.71913 -2.3715235e-08 -5.0640299e-08 -2.2817481e-08 2.3120749e-09 -516.71913 0 811946 -516.71913 -516.71913 1.2294383e-09 2.8657047e-09 5.3217604e-09 -4.4991501e-09 -516.71913 0 Loop time of 0.236284 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.719123006 -516.719125751 -516.719125751 Force two-norm initial, final = 0.0368203 6.98167e-12 Force max component initial, final = 0.0244212 4.2304e-12 Final line search alpha, max atom move = 1 4.2304e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19044 | 0.19044 | 0.19044 | 0.0 | 80.60 Neigh | 0.00225 | 0.00225 | 0.00225 | 0.0 | 0.95 Comm | 0.010044 | 0.010044 | 0.010044 | 0.0 | 4.25 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.05 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.19 Other | | 0.03299 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811946 -516.73418 -516.73418 -509.19951 -551.09073 -265.15262 -711.35518 -516.73418 0 812000 -516.73648 -516.73648 16.254011 -75.830357 92.720763 31.871627 -516.73648 0 812100 -516.73661 -516.73661 -0.5698024 -2.9102924 10.257528 -9.0566428 -516.73661 0 812200 -516.73662 -516.73662 -7.0259595 -6.3040454 -3.6075667 -11.166266 -516.73662 0 812300 -516.73662 -516.73662 -0.45496646 -0.75347897 -0.51450015 -0.096920256 -516.73662 0 812400 -516.73662 -516.73662 -0.01304681 -0.029028257 0.001018914 -0.011131087 -516.73662 0 812500 -516.73662 -516.73662 9.4165726e-05 5.8408169e-05 9.2284898e-05 0.00013180411 -516.73662 0 812600 -516.73662 -516.73662 1.5141502e-08 7.1602777e-07 1.4437454e-06 -2.1143486e-06 -516.73662 0 812623 -516.73662 -516.73662 3.109156e-06 2.7905079e-06 4.2731236e-06 2.2638364e-06 -516.73662 0 Loop time of 0.29926 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 = -516.734178579 -516.736620896 -516.736620896 Force two-norm initial, final = 0.772363 4.44569e-09 Force max component initial, final = 0.565472 3.39544e-09 Final line search alpha, max atom move = 1 3.39544e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22832 | 0.22832 | 0.22832 | 0.0 | 76.29 Neigh | 0.022628 | 0.022628 | 0.022628 | 0.0 | 7.56 Comm | 0.012762 | 0.012762 | 0.012762 | 0.0 | 4.26 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.04 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.18 Other | | 0.03491 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9451 Ave neighs/atom = 81.4741 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812623 -516.77167 -516.77167 -844.32684 -848.96221 -445.2862 -1238.7321 -516.77167 0 812700 -516.77902 -516.77902 -37.047187 -43.608796 -13.23975 -54.293014 -516.77902 0 812800 -516.77916 -516.77916 -1.6828071 -1.3877735 -2.9784489 -0.68219876 -516.77916 0 812900 -516.77917 -516.77917 -1.476447 -2.2635139 -1.6410349 -0.52479231 -516.77917 0 813000 -516.77917 -516.77917 -1.0038558 -1.4746036 -0.78477078 -0.75219304 -516.77917 0 813100 -516.77917 -516.77917 0.27629998 0.50587553 -0.0020008009 0.32502521 -516.77917 0 813200 -516.77917 -516.77917 0.36172096 0.065627214 0.70168637 0.31784929 -516.77917 0 813300 -516.77917 -516.77917 0.20607364 0.46129042 -0.055279812 0.21221032 -516.77917 0 813400 -516.77917 -516.77917 -0.077643629 0.10461339 -0.26857329 -0.068970987 -516.77917 0 813500 -516.77917 -516.77917 -0.0020779747 -0.0017702972 -0.0020373445 -0.0024262824 -516.77917 0 813514 -516.77917 -516.77917 -0.00022840454 -0.00028824891 0.00048246692 -0.00087943161 -516.77917 0 Loop time of 0.404198 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.771668307 -516.779166299 -516.779166299 Force two-norm initial, final = 1.29201 2.41144e-06 Force max component initial, final = 0.984317 6.98604e-07 Final line search alpha, max atom move = 1 6.98604e-07 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31215 | 0.31215 | 0.31215 | 0.0 | 77.23 Neigh | 0.024482 | 0.024482 | 0.024482 | 0.0 | 6.06 Comm | 0.017445 | 0.017445 | 0.017445 | 0.0 | 4.32 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.17 Other | | 0.04929 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9451 Ave neighs/atom = 81.4741 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 : 813514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813514 -516.84736 -516.84736 -905.69072 -717.32182 -563.19994 -1436.5504 -516.84736 0 813600 -516.85622 -516.85622 -79.263143 -130.42815 5.0412157 -112.4025 -516.85622 0 813700 -516.85626 -516.85626 2.612496 2.6540941 2.590153 2.5932409 -516.85626 0 813800 -516.85627 -516.85627 0.5875113 0.079830437 0.66705936 1.0156441 -516.85627 0 813900 -516.85627 -516.85627 -0.016401814 -0.013076706 -0.014865068 -0.021263669 -516.85627 0 814000 -516.85627 -516.85627 -0.00055483379 -0.00038571837 -0.00097695726 -0.00030182575 -516.85627 0 814094 -516.85627 -516.85627 -9.0002915e-07 1.3430117e-06 -1.5344754e-07 -3.8896516e-06 -516.85627 0 Loop time of 0.265009 on 1 procs for 580 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.847356536 -516.856266001 -516.856266001 Force two-norm initial, final = 1.40762 6.2683e-09 Force max component initial, final = 1.14076 3.08808e-09 Final line search alpha, max atom move = 1 3.08808e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19843 | 0.19843 | 0.19843 | 0.0 | 74.88 Neigh | 0.023309 | 0.023309 | 0.023309 | 0.0 | 8.80 Comm | 0.011723 | 0.011723 | 0.011723 | 0.0 | 4.42 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.17 Other | | 0.03102 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 814094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814094 -516.94636 -516.94636 -712.91528 -294.43227 -640.82267 -1203.4909 -516.94636 0 814100 -516.95023 -516.95023 97.382093 42.374758 196.27245 53.49907 -516.95023 0 814200 -516.95191 -516.95191 -16.513629 -46.39755 19.309 -22.452336 -516.95191 0 814300 -516.95195 -516.95195 0.10074731 0.67309801 -1.4185472 1.0476911 -516.95195 0 814400 -516.95195 -516.95195 0.32191334 1.0253912 0.19903922 -0.2586904 -516.95195 0 814500 -516.95195 -516.95195 0.02124477 0.064076326 -0.034772482 0.034430466 -516.95195 0 814600 -516.95195 -516.95195 4.2767743e-05 -7.1835291e-05 0.0070822792 -0.0068821407 -516.95195 0 814700 -516.95195 -516.95195 -2.1047959e-05 0.00018113847 3.757718e-05 -0.00028185953 -516.95195 0 814800 -516.95195 -516.95195 0.00034753343 0.00034251202 0.0003534994 0.00034658886 -516.95195 0 814818 -516.95195 -516.95195 -1.0763015e-05 -1.4691294e-05 -7.4666453e-06 -1.0131105e-05 -516.95195 0 Loop time of 0.325623 on 1 procs for 724 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 = -516.946357324 -516.951949395 -516.951949395 Force two-norm initial, final = 1.15441 1.33228e-07 Force max component initial, final = 0.955075 3.44058e-08 Final line search alpha, max atom move = 1 3.44058e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25346 | 0.25346 | 0.25346 | 0.0 | 77.84 Neigh | 0.017043 | 0.017043 | 0.017043 | 0.0 | 5.23 Comm | 0.013961 | 0.013961 | 0.013961 | 0.0 | 4.29 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.04 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.17 Other | | 0.04049 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9451 Ave neighs/atom = 81.4741 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 : 814818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814818 -517.04291 -517.04291 -601.28701 -57.22421 -738.64494 -1007.9919 -517.04291 0 814900 -517.04655 -517.04655 35.620416 -12.784307 21.801514 97.84404 -517.04655 0 815000 -517.04659 -517.04659 -0.098434876 2.3607333 -0.3978804 -2.2581575 -517.04659 0 815098 -517.04659 -517.04659 -0.052602986 -0.028893841 -0.0060902637 -0.12282485 -517.04659 0 Loop time of 0.140906 on 1 procs for 280 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 = -517.042911739 -517.046589154 -517.046589154 Force two-norm initial, final = 1.02906 0.000134748 Force max component initial, final = 0.799564 9.74219e-05 Final line search alpha, max atom move = 1 9.74219e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10098 | 0.10098 | 0.10098 | 0.0 | 71.66 Neigh | 0.017743 | 0.017743 | 0.017743 | 0.0 | 12.59 Comm | 0.0064418 | 0.0064418 | 0.0064418 | 0.0 | 4.57 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.02 Modify | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.15 Other | | 0.01551 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 815098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815098 -517.1208 -517.1208 -478.30497 112.35619 -779.00712 -768.26398 -517.1208 0 815100 -517.12097 -517.12097 -148.87728 -237.52009 -129.17831 -79.933427 -517.12097 0 815200 -517.1229 -517.1229 -9.9322532 12.811265 -25.316582 -17.291443 -517.1229 0 815300 -517.12291 -517.12291 2.3945601 5.9192586 -1.3860158 2.6504375 -517.12291 0 815400 -517.12291 -517.12291 -0.20064322 -0.72467884 0.28764977 -0.16490058 -517.12291 0 815500 -517.12291 -517.12291 0.19679151 0.76020697 -0.41271185 0.2428794 -517.12291 0 815600 -517.12291 -517.12291 0.03674708 -0.040088472 0.021592096 0.12873762 -517.12291 0 815700 -517.12291 -517.12291 0.083441516 0.16947196 0.013275036 0.067577553 -517.12291 0 815800 -517.12291 -517.12291 0.0029778824 0.001958428 0.0013147254 0.005660494 -517.12291 0 815891 -517.12291 -517.12291 5.7332758e-06 1.5199791e-05 2.3519308e-05 -2.1519271e-05 -517.12291 0 Loop time of 0.357107 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 = -517.120795401 -517.122912185 -517.122912185 Force two-norm initial, final = 0.896414 4.04081e-08 Force max component initial, final = 0.617708 1.86484e-08 Final line search alpha, max atom move = 1 1.86484e-08 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28666 | 0.28666 | 0.28666 | 0.0 | 80.27 Neigh | 0.015161 | 0.015161 | 0.015161 | 0.0 | 4.25 Comm | 0.013833 | 0.013833 | 0.013833 | 0.0 | 3.87 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.16 Other | | 0.04078 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9444 ave 9444 max 9444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9444 Ave neighs/atom = 81.4138 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 : 815891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815891 -517.16742 -517.16742 -311.94265 267.52012 -739.28642 -464.06165 -517.16742 0 815900 -517.16802 -517.16802 -6.0659778 -53.682269 110.27177 -74.787435 -517.16802 0 816000 -517.16825 -517.16825 12.695202 20.638263 -8.6599156 26.107259 -517.16825 0 816100 -517.16825 -517.16825 2.5217813 2.0980885 4.0076974 1.4595581 -517.16825 0 816200 -517.16825 -517.16825 0.16895523 0.22195871 0.41655399 -0.13164703 -517.16825 0 816300 -517.16825 -517.16825 0.04976205 0.3478293 -0.034844382 -0.16369877 -517.16825 0 816400 -517.16825 -517.16825 0.015976902 0.0019959617 -0.017002591 0.062937335 -517.16825 0 816421 -517.16825 -517.16825 -0.0085310943 -0.012322518 -0.0041277273 -0.0091430371 -517.16825 0 Loop time of 0.246536 on 1 procs for 530 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 = -517.167419035 -517.168250017 -517.168250017 Force two-norm initial, final = 0.734484 1.63956e-05 Force max component initial, final = 0.586051 9.76462e-06 Final line search alpha, max atom move = 1 9.76462e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19632 | 0.19632 | 0.19632 | 0.0 | 79.63 Neigh | 0.013193 | 0.013193 | 0.013193 | 0.0 | 5.35 Comm | 0.0095646 | 0.0095646 | 0.0095646 | 0.0 | 3.88 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.03 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.14 Other | | 0.02703 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9468 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9468 Ave neighs/atom = 81.6207 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 : 816421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816421 -517.17431 -517.17431 -83.300759 478.57155 -640.38297 -88.090861 -517.17431 0 816500 -517.17445 -517.17445 0.32510849 0.38795053 0.36118155 0.22619341 -517.17445 0 816600 -517.17445 -517.17445 -0.064693843 -0.46989186 -0.40962236 0.68543268 -517.17445 0 816700 -517.17445 -517.17445 0.033594574 0.052948639 0.013559561 0.034275522 -517.17445 0 816728 -517.17445 -517.17445 -0.018935777 -0.019460787 0.002115951 -0.039462495 -517.17445 0 Loop time of 0.137142 on 1 procs for 307 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 = -517.174305062 -517.17444899 -517.17444899 Force two-norm initial, final = 0.63792 4.12908e-05 Force max component initial, final = 0.507559 3.12766e-05 Final line search alpha, max atom move = 1 3.12766e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11393 | 0.11393 | 0.11393 | 0.0 | 83.07 Neigh | 0.002317 | 0.002317 | 0.002317 | 0.0 | 1.69 Comm | 0.004993 | 0.004993 | 0.004993 | 0.0 | 3.64 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.03 Modify | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.18 Other | | 0.01562 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 816728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816728 -517.13527 -517.13527 310.52326 973.6833 -466.54933 424.43581 -517.13527 0 816800 -517.13605 -517.13605 -8.9763791 -2.6490658 14.000941 -38.281012 -517.13605 0 816900 -517.13607 -517.13607 2.601776 3.3637457 0.75727718 3.6843051 -517.13607 0 817000 -517.13607 -517.13607 -0.039661748 -0.05734948 -0.021431278 -0.040204486 -517.13607 0 817100 -517.13607 -517.13607 -0.0002980392 0.0070401162 0.010600287 -0.018534521 -517.13607 0 817200 -517.13607 -517.13607 -4.7426264e-06 -3.2057295e-06 -6.2202284e-06 -4.8019212e-06 -517.13607 0 817300 -517.13607 -517.13607 5.2051125e-09 -4.1596604e-09 -7.3255401e-08 9.3030399e-08 -517.13607 0 817400 -517.13607 -517.13607 2.6872443e-09 4.7452589e-09 1.2196351e-09 2.0968389e-09 -517.13607 0 817435 -517.13607 -517.13607 1.1365993e-09 1.8684285e-09 1.0408655e-09 5.0050391e-10 -517.13607 0 Loop time of 0.311671 on 1 procs for 707 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.135267609 -517.136070665 -517.136070665 Force two-norm initial, final = 0.926601 2.37178e-12 Force max component initial, final = 0.771693 1.48055e-12 Final line search alpha, max atom move = 1 1.48055e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2512 | 0.2512 | 0.2512 | 0.0 | 80.60 Neigh | 0.010827 | 0.010827 | 0.010827 | 0.0 | 3.47 Comm | 0.012252 | 0.012252 | 0.012252 | 0.0 | 3.93 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.04 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.18 Other | | 0.03672 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 817435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817435 -517.05048 -517.05048 429.4275 905.90179 -378.02542 760.40612 -517.05048 0 817500 -517.05262 -517.05262 -7.3338649 -7.2309561 -9.1880548 -5.5825836 -517.05262 0 817600 -517.05266 -517.05266 -0.64129842 -0.4820688 -0.82697822 -0.61484823 -517.05266 0 817700 -517.05266 -517.05266 -0.21479721 -0.13871987 -0.26867127 -0.23700049 -517.05266 0 817800 -517.05266 -517.05266 0.0038989142 0.0065372596 0.0017337035 0.0034257796 -517.05266 0 817854 -517.05266 -517.05266 0.00082252862 0.00035553186 0.0012446241 0.00086742985 -517.05266 0 Loop time of 0.197749 on 1 procs for 419 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 = -517.050475799 -517.052662965 -517.052662965 Force two-norm initial, final = 1.00554 1.24145e-06 Force max component initial, final = 0.718097 9.87131e-07 Final line search alpha, max atom move = 1 9.87131e-07 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15146 | 0.15146 | 0.15146 | 0.0 | 76.59 Neigh | 0.014835 | 0.014835 | 0.014835 | 0.0 | 7.50 Comm | 0.0083067 | 0.0083067 | 0.0083067 | 0.0 | 4.20 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.16 Other | | 0.02278 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 817854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817854 -516.93332 -516.93332 406.65742 551.50418 -314.89399 983.36208 -516.93332 0 817900 -516.93679 -516.93679 54.316048 -87.033828 216.46227 33.519699 -516.93679 0 818000 -516.93698 -516.93698 1.0409983 3.5709711 2.3815519 -2.8295281 -516.93698 0 818100 -516.93698 -516.93698 -0.1188574 -0.26391566 0.31975572 -0.41241227 -516.93698 0 818200 -516.93698 -516.93698 0.21407262 0.025189702 0.35047823 0.26654994 -516.93698 0 818300 -516.93698 -516.93698 -0.0071952315 -0.050506404 0.0073712979 0.021549412 -516.93698 0 818326 -516.93698 -516.93698 0.010951399 -0.022126775 0.022051267 0.032929704 -516.93698 0 Loop time of 0.212718 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 = -516.933320183 -516.936982405 -516.936982405 Force two-norm initial, final = 0.965721 3.62416e-05 Force max component initial, final = 0.779705 2.61089e-05 Final line search alpha, max atom move = 1 2.61089e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16636 | 0.16636 | 0.16636 | 0.0 | 78.21 Neigh | 0.012475 | 0.012475 | 0.012475 | 0.0 | 5.86 Comm | 0.0088167 | 0.0088167 | 0.0088167 | 0.0 | 4.14 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.15 Other | | 0.02468 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818326 -516.80245 -516.80245 417.20063 308.8429 -256.65095 1199.4099 -516.80245 0 818400 -516.80809 -516.80809 -61.502254 -91.670907 -70.462793 -22.373062 -516.80809 0 818500 -516.80821 -516.80821 0.55128437 0.23657087 0.73992252 0.67735971 -516.80821 0 818600 -516.80821 -516.80821 0.23499354 2.0280065 0.13912234 -1.4621482 -516.80821 0 818700 -516.80821 -516.80821 -0.00022905488 -0.0014986442 0.00039190388 0.00041957564 -516.80821 0 818800 -516.80821 -516.80821 -4.4620331e-07 -1.166064e-06 9.3519154e-07 -1.1077375e-06 -516.80821 0 818900 -516.80821 -516.80821 4.4099841e-08 5.1589684e-08 6.9160371e-08 1.1549467e-08 -516.80821 0 818973 -516.80821 -516.80821 -2.7421856e-09 3.4560633e-09 -3.7287808e-09 -7.9538395e-09 -516.80821 0 Loop time of 0.289878 on 1 procs for 647 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 = -516.802453214 -516.808211702 -516.808211702 Force two-norm initial, final = 1.05524 8.39144e-12 Force max component initial, final = 0.951287 6.30809e-12 Final line search alpha, max atom move = 1 6.30809e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22781 | 0.22781 | 0.22781 | 0.0 | 78.59 Neigh | 0.015801 | 0.015801 | 0.015801 | 0.0 | 5.45 Comm | 0.011862 | 0.011862 | 0.011862 | 0.0 | 4.09 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.17 Other | | 0.03384 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 818973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818973 -516.67844 -516.67844 343.03034 -79.025386 -185.82329 1293.9397 -516.67844 0 819000 -516.68486 -516.68486 25.083067 -55.960652 89.188931 42.020923 -516.68486 0 819100 -516.68554 -516.68554 2.7456552 -1.0781679 -2.5756455 11.890779 -516.68554 0 819200 -516.68559 -516.68559 0.89282688 0.99319366 1.0284582 0.65682876 -516.68559 0 819300 -516.68559 -516.68559 -1.5024677 -1.1226193 -3.3610673 -0.023716351 -516.68559 0 819400 -516.68559 -516.68559 0.083799751 0.19660959 -0.2835712 0.33836086 -516.68559 0 819500 -516.68559 -516.68559 0.0076270142 0.020152691 0.0093662499 -0.006637898 -516.68559 0 819600 -516.68559 -516.68559 0.037278078 0.02539895 0.01796656 0.068468722 -516.68559 0 819700 -516.68559 -516.68559 0.00080750814 -0.012513216 0.017402898 -0.0024671579 -516.68559 0 819792 -516.68559 -516.68559 3.9246404e-05 7.0197541e-05 3.0600418e-05 1.6941255e-05 -516.68559 0 Loop time of 0.375864 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 = -516.678438435 -516.685594293 -516.685594293 Force two-norm initial, final = 1.09888 6.24611e-08 Force max component initial, final = 1.02663 5.5717e-08 Final line search alpha, max atom move = 1 5.5717e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28747 | 0.28747 | 0.28747 | 0.0 | 76.48 Neigh | 0.028726 | 0.028726 | 0.028726 | 0.0 | 7.64 Comm | 0.015962 | 0.015962 | 0.015962 | 0.0 | 4.25 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.16 Other | | 0.04302 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819792 -516.5738 -516.5738 212.97201 -555.4184 -102.03852 1296.3729 -516.5738 0 819800 -516.57965 -516.57965 -1040.1436 -1058.3316 -797.60623 -1264.493 -516.57965 0 819900 -516.5818 -516.5818 8.2695378 10.979512 9.4651839 4.3639173 -516.5818 0 820000 -516.58185 -516.58185 -0.52636708 3.9120047 -5.0663662 -0.42473973 -516.58185 0 820100 -516.58185 -516.58185 -1.266462 -0.29922642 0.69826298 -4.1984225 -516.58185 0 820200 -516.58185 -516.58185 -0.0040931323 0.0098608742 0.004802759 -0.02694303 -516.58185 0 820275 -516.58185 -516.58185 -0.018453421 -0.021108812 -0.014839277 -0.019412173 -516.58185 0 Loop time of 0.22797 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.5738039 -516.581854035 -516.581854035 Force two-norm initial, final = 1.1807 2.5705e-05 Force max component initial, final = 1.02895 1.6763e-05 Final line search alpha, max atom move = 1 1.6763e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17072 | 0.17072 | 0.17072 | 0.0 | 74.89 Neigh | 0.022367 | 0.022367 | 0.022367 | 0.0 | 9.81 Comm | 0.0095663 | 0.0095663 | 0.0095663 | 0.0 | 4.20 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.16 Other | | 0.0249 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820275 -516.50133 -516.50133 161.04394 -878.97218 -2.3358374 1364.4399 -516.50133 0 820300 -516.51061 -516.51061 42.157335 -67.356125 3.7560786 190.07205 -516.51061 0 820400 -516.51216 -516.51216 -0.57519645 6.5771323 -8.6397967 0.33707507 -516.51216 0 820500 -516.51218 -516.51218 0.21569014 0.29092146 -0.86313645 1.2192854 -516.51218 0 820600 -516.51218 -516.51218 1.4292615 0.94768528 1.8953617 1.4447376 -516.51218 0 820700 -516.51218 -516.51218 -0.0004966487 -0.00010973349 -0.00034722596 -0.0010329866 -516.51218 0 820800 -516.51218 -516.51218 1.9052976e-06 -3.342307e-06 7.8508852e-06 1.2073147e-06 -516.51218 0 820900 -516.51218 -516.51218 -2.8006534e-06 -1.9451237e-06 -1.0239401e-06 -5.4328965e-06 -516.51218 0 820989 -516.51218 -516.51218 -4.2265435e-09 -3.858863e-09 -9.8989028e-09 1.0781353e-09 -516.51218 0 Loop time of 0.330015 on 1 procs for 714 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 = -516.50132644 -516.512181356 -516.512181356 Force two-norm initial, final = 1.34489 1.23665e-11 Force max component initial, final = 1.08337 7.8632e-12 Final line search alpha, max atom move = 1 7.8632e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25315 | 0.25315 | 0.25315 | 0.0 | 76.71 Neigh | 0.026134 | 0.026134 | 0.026134 | 0.0 | 7.92 Comm | 0.013537 | 0.013537 | 0.013537 | 0.0 | 4.10 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.17 Other | | 0.03655 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820989 -516.47691 -516.47691 96.499541 -1061.3987 18.774743 1332.1226 -516.47691 0 821000 -516.48416 -516.48416 364.56485 613.22374 103.38099 377.08983 -516.48416 0 821100 -516.48676 -516.48676 12.011084 39.350055 -21.943857 18.627054 -516.48676 0 821200 -516.48678 -516.48678 -3.7969229 0.012814467 -4.3968417 -7.0067416 -516.48678 0 821300 -516.48678 -516.48678 -0.3706066 2.6280112 -1.3903057 -2.3495253 -516.48678 0 821400 -516.48678 -516.48678 -0.95448739 -1.3042241 -0.59550792 -0.9637302 -516.48678 0 821500 -516.48678 -516.48678 0.022323034 0.074674819 0.023471911 -0.031177626 -516.48678 0 821600 -516.48678 -516.48678 -0.017571584 -0.0059241603 -0.021742571 -0.025048021 -516.48678 0 821700 -516.48678 -516.48678 0.02297326 0.017690514 0.058686111 -0.0074568459 -516.48678 0 821800 -516.48678 -516.48678 0.00012551288 -7.3551401e-05 0.00010519829 0.00034489176 -516.48678 0 821900 -516.48678 -516.48678 9.1723621e-07 1.6753701e-06 9.8342778e-07 9.2910778e-08 -516.48678 0 822000 -516.48678 -516.48678 9.4699949e-07 6.4493401e-07 1.2238698e-06 9.721947e-07 -516.48678 0 822061 -516.48678 -516.48678 -1.3700493e-07 -2.1704149e-07 -7.7731947e-08 -1.1624136e-07 -516.48678 0 Loop time of 0.492533 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.476906586 -516.486783312 -516.486783312 Force two-norm initial, final = 1.39775 2.08075e-10 Force max component initial, final = 1.05828 1.72567e-10 Final line search alpha, max atom move = 1 1.72567e-10 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40203 | 0.40203 | 0.40203 | 0.0 | 81.62 Neigh | 0.015814 | 0.015814 | 0.015814 | 0.0 | 3.21 Comm | 0.018443 | 0.018443 | 0.018443 | 0.0 | 3.74 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.16 Other | | 0.05532 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 822061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822061 -516.49407 -516.49407 1.0803043 -14.30092 120.58544 -103.04361 -516.49407 0 822100 -516.49413 -516.49413 -1.0239711 -0.13287069 2.8409732 -5.7800158 -516.49413 0 822200 -516.49413 -516.49413 -1.5333106 -1.6122832 -1.081537 -1.9061117 -516.49413 0 822300 -516.49413 -516.49413 -0.15543243 0.58114627 0.66049829 -1.7079418 -516.49413 0 822400 -516.49413 -516.49413 0.021709028 0.10228138 0.19314135 -0.23029564 -516.49413 0 822500 -516.49413 -516.49413 -0.00498256 0.0041412229 -0.089889883 0.07080098 -516.49413 0 822600 -516.49413 -516.49413 -0.0036355266 0.036168949 0.011194157 -0.058269685 -516.49413 0 822700 -516.49413 -516.49413 0.00015029735 -0.0009535715 -0.00091029148 0.002314755 -516.49413 0 822797 -516.49413 -516.49413 -0.0067097398 -0.0073736279 0.0049691773 -0.017724769 -516.49413 0 Loop time of 0.328697 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.494071146 -516.494131371 -516.494131371 Force two-norm initial, final = 0.129271 1.5801e-05 Force max component initial, final = 0.095845 1.40885e-05 Final line search alpha, max atom move = 1 1.40885e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27574 | 0.27574 | 0.27574 | 0.0 | 83.89 Neigh | 0.0046861 | 0.0046861 | 0.0046861 | 0.0 | 1.43 Comm | 0.011589 | 0.011589 | 0.011589 | 0.0 | 3.53 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.16 Other | | 0.03606 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 822797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822797 -516.4941 -516.4941 17.164578 -819.20925 -97.633095 968.33608 -516.4941 0 822800 -516.49524 -516.49524 -1364.3949 -824.74768 -2029.5564 -1238.8808 -516.49524 0 822900 -516.49828 -516.49828 1.7020535 -0.051076129 -2.8921802 8.0494169 -516.49828 0 823000 -516.4983 -516.4983 0.55950074 -0.21719995 1.6969622 0.19873997 -516.4983 0 823100 -516.4983 -516.4983 -0.045992 0.66942291 -0.4523786 -0.35502031 -516.4983 0 823200 -516.4983 -516.4983 0.20998121 0.27103991 0.2233508 0.13555293 -516.4983 0 823300 -516.4983 -516.4983 0.24391758 -0.35683545 0.44942034 0.63916786 -516.4983 0 823400 -516.4983 -516.4983 0.097445462 0.14766274 0.060217581 0.084456062 -516.4983 0 823500 -516.4983 -516.4983 0.036688972 0.01208683 -0.036091058 0.13407114 -516.4983 0 823600 -516.4983 -516.4983 0.00031628695 0.00046107578 0.00016737487 0.00032041019 -516.4983 0 823700 -516.4983 -516.4983 1.1115808e-06 -5.930874e-06 -1.297388e-05 2.2239497e-05 -516.4983 0 823704 -516.4983 -516.4983 3.3317327e-07 -7.199195e-07 -5.1555336e-07 2.2349927e-06 -516.4983 0 Loop time of 0.431537 on 1 procs for 907 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.494096858 -516.498302303 -516.498302303 Force two-norm initial, final = 1.04128 2.70908e-09 Force max component initial, final = 0.769636 1.776e-09 Final line search alpha, max atom move = 1 1.776e-09 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34912 | 0.34912 | 0.34912 | 0.0 | 80.90 Neigh | 0.019517 | 0.019517 | 0.019517 | 0.0 | 4.52 Comm | 0.015901 | 0.015901 | 0.015901 | 0.0 | 3.68 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.16 Other | | 0.04614 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 823704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823704 -516.52339 -516.52339 -105.0032 -682.59076 -190.6049 558.18607 -516.52339 0 823800 -516.5246 -516.5246 0.38212907 -2.6703074 -12.699114 16.515809 -516.5246 0 823900 -516.52462 -516.52462 -0.80923593 -0.47068976 -1.2509591 -0.70605892 -516.52462 0 824000 -516.52462 -516.52462 -0.27193248 -0.42243937 -0.11744102 -0.27591706 -516.52462 0 824100 -516.52462 -516.52462 0.2875672 0.35262886 0.20235133 0.30772143 -516.52462 0 824200 -516.52462 -516.52462 0.0025213675 -0.0011679291 0.0045968806 0.004135151 -516.52462 0 824300 -516.52462 -516.52462 -0.0004853145 0.0010209341 -0.0014520841 -0.0010247935 -516.52462 0 824400 -516.52462 -516.52462 2.3186979e-07 1.7792543e-05 -8.8206221e-06 -8.2763112e-06 -516.52462 0 824433 -516.52462 -516.52462 -1.2735312e-06 -4.4536542e-07 -1.0803272e-06 -2.294901e-06 -516.52462 0 Loop time of 0.353088 on 1 procs for 729 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.523393431 -516.524615595 -516.524615595 Force two-norm initial, final = 0.731751 2.86665e-09 Force max component initial, final = 0.542648 1.824e-09 Final line search alpha, max atom move = 1 1.824e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28203 | 0.28203 | 0.28203 | 0.0 | 79.88 Neigh | 0.018842 | 0.018842 | 0.018842 | 0.0 | 5.34 Comm | 0.013462 | 0.013462 | 0.013462 | 0.0 | 3.81 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.15 Other | | 0.03812 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 824433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824433 -516.5605 -516.5605 -250.19768 -673.32024 -261.19857 183.92577 -516.5605 0 824500 -516.56068 -516.56068 -0.085467689 0.47953885 0.67846804 -1.4144099 -516.56068 0 824600 -516.56069 -516.56069 0.38461399 0.28800286 1.1416392 -0.27580003 -516.56069 0 824700 -516.56069 -516.56069 0.36520463 -0.27276537 0.66795801 0.70042125 -516.56069 0 824800 -516.56069 -516.56069 0.15914587 -0.038959276 0.15158873 0.36480815 -516.56069 0 824900 -516.56069 -516.56069 0.014980455 0.020463977 0.015953063 0.0085243238 -516.56069 0 825000 -516.56069 -516.56069 0.00039631769 0.00038576794 0.00026506794 0.00053811719 -516.56069 0 825100 -516.56069 -516.56069 7.4601529e-05 0.00011648851 6.6241972e-05 4.1074103e-05 -516.56069 0 825200 -516.56069 -516.56069 4.2836168e-08 -1.5871969e-06 -1.7526986e-06 3.468404e-06 -516.56069 0 825229 -516.56069 -516.56069 6.6917408e-10 2.2078818e-08 -8.2789081e-09 -1.1792388e-08 -516.56069 0 Loop time of 0.345894 on 1 procs for 796 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 = -516.560502259 -516.560685077 -516.560685077 Force two-norm initial, final = 0.594803 2.3066e-11 Force max component initial, final = 0.535289 1.75543e-11 Final line search alpha, max atom move = 1 1.75543e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28674 | 0.28674 | 0.28674 | 0.0 | 82.90 Neigh | 0.0053382 | 0.0053382 | 0.0053382 | 0.0 | 1.54 Comm | 0.012983 | 0.012983 | 0.012983 | 0.0 | 3.75 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.16 Other | | 0.04015 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 825229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825229 -516.59691 -516.59691 -306.00824 -630.83644 -268.95575 -18.232529 -516.59691 0 825300 -516.59696 -516.59696 0.2931028 0.070942 0.4145135 0.3938529 -516.59696 0 825400 -516.59696 -516.59696 0.025358146 0.049746673 -0.019751402 0.046079167 -516.59696 0 825500 -516.59696 -516.59696 0.00032749854 -0.00024757158 0.00074173839 0.0004883288 -516.59696 0 825600 -516.59696 -516.59696 6.3968614e-07 5.9892151e-07 7.1254862e-07 6.0758828e-07 -516.59696 0 825700 -516.59696 -516.59696 -1.3389998e-08 -1.7320992e-08 -7.3449463e-09 -1.5504055e-08 -516.59696 0 825723 -516.59696 -516.59696 6.2570048e-09 3.7032066e-09 2.2987638e-08 -7.9198306e-09 -516.59696 0 Loop time of 0.208173 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.596911791 -516.596962251 -516.596962251 Force two-norm initial, final = 0.545331 2.04969e-11 Force max component initial, final = 0.501456 1.82705e-11 Final line search alpha, max atom move = 1 1.82705e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17475 | 0.17475 | 0.17475 | 0.0 | 83.94 Neigh | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.24 Comm | 0.0078332 | 0.0078332 | 0.0078332 | 0.0 | 3.76 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.03 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.16 Other | | 0.02469 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 825723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825723 -516.62774 -516.62774 -315.13964 -570.48794 -240.54967 -134.38129 -516.62774 0 825800 -516.62781 -516.62781 -1.9732049 -6.5039779 -0.10295138 0.68731473 -516.62781 0 825900 -516.62781 -516.62781 0.44657138 0.41693112 0.5984873 0.32429572 -516.62781 0 825927 -516.62781 -516.62781 -0.0063703813 -0.025606259 0.0043672537 0.0021278613 -516.62781 0 Loop time of 0.0959461 on 1 procs for 204 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.627736309 -516.627812228 -516.627812228 Force two-norm initial, final = 0.50427 4.934e-05 Force max component initial, final = 0.453411 2.03513e-05 Final line search alpha, max atom move = 1 2.03513e-05 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078096 | 0.078096 | 0.078096 | 0.0 | 81.40 Neigh | 0.0029323 | 0.0029323 | 0.0029323 | 0.0 | 3.06 Comm | 0.0036795 | 0.0036795 | 0.0036795 | 0.0 | 3.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.03 Modify | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.16 Other | | 0.01105 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825927 -516.64936 -516.64936 -247.54026 -438.36035 -179.90451 -124.35593 -516.64936 0 826000 -516.64942 -516.64942 5.8404579 6.5616646 2.7256729 8.2340363 -516.64942 0 826100 -516.64942 -516.64942 -0.18770411 -0.22344834 -0.075512381 -0.2641516 -516.64942 0 826200 -516.64942 -516.64942 0.10725465 0.101812 0.016066626 0.20388531 -516.64942 0 826282 -516.64942 -516.64942 0.0075219368 0.0056925191 0.0082010827 0.0086722087 -516.64942 0 Loop time of 0.170051 on 1 procs for 355 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 = -516.649364899 -516.649420225 -516.649420225 Force two-norm initial, final = 0.390171 2.43574e-05 Force max component initial, final = 0.348341 6.89036e-06 Final line search alpha, max atom move = 1 6.89036e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13792 | 0.13792 | 0.13792 | 0.0 | 81.11 Neigh | 0.0050824 | 0.0050824 | 0.0050824 | 0.0 | 2.99 Comm | 0.0065722 | 0.0065722 | 0.0065722 | 0.0 | 3.86 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.18 Other | | 0.02011 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 826282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826282 -516.66172 -516.66172 -131.04218 -245.92258 -101.43548 -45.768483 -516.66172 0 826300 -516.66173 -516.66173 4.2875655 6.5384663 1.2763982 5.0478321 -516.66173 0 826398 -516.66173 -516.66173 0.080400154 0.047117072 0.030336249 0.16374714 -516.66173 0 Loop time of 0.053257 on 1 procs for 116 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 = -516.661716516 -516.661727606 -516.661727606 Force two-norm initial, final = 0.214643 0.000185512 Force max component initial, final = 0.195395 0.000130093 Final line search alpha, max atom move = 1 0.000130093 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044004 | 0.044004 | 0.044004 | 0.0 | 82.63 Neigh | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 1.87 Comm | 0.0019548 | 0.0019548 | 0.0019548 | 0.0 | 3.67 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.02 Modify | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.16 Other | | 0.006206 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826398 -516.66545 -516.66545 -35.333046 -70.084735 -29.402297 -6.5121067 -516.66545 0 826400 -516.66545 -516.66545 -3.4608132 -5.3721527 -1.3567672 -3.6535197 -516.66545 0 826500 -516.66545 -516.66545 -0.19073765 -0.29769343 -0.11905246 -0.15546707 -516.66545 0 826600 -516.66545 -516.66545 -0.05100916 -0.0018313569 -0.12002128 -0.031174839 -516.66545 0 826700 -516.66545 -516.66545 -0.0083336261 -0.011207756 0.00036304718 -0.01415617 -516.66545 0 826800 -516.66545 -516.66545 -9.274702e-05 -7.9315314e-05 -6.2583045e-05 -0.0001363427 -516.66545 0 826900 -516.66545 -516.66545 -8.9316422e-07 -3.0139102e-06 1.3061085e-06 -9.7169095e-07 -516.66545 0 826944 -516.66545 -516.66545 -2.8469515e-08 -3.3642918e-08 -3.026814e-08 -2.1497488e-08 -516.66545 0 Loop time of 0.24466 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.66545276 -516.665453413 -516.665453413 Force two-norm initial, final = 0.0606105 4.19897e-11 Force max component initial, final = 0.0556813 2.67289e-11 Final line search alpha, max atom move = 1 2.67289e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20512 | 0.20512 | 0.20512 | 0.0 | 83.84 Neigh | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.25 Comm | 0.0090516 | 0.0090516 | 0.0090516 | 0.0 | 3.70 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.04 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.17 Other | | 0.02936 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 826944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826944 -516.66068 -516.66068 45.371667 89.813331 37.697315 8.6043542 -516.66068 0 827000 -516.66068 -516.66068 0.074729669 -0.19406449 0.47716572 -0.05891222 -516.66068 0 827004 -516.66068 -516.66068 -0.3521779 -0.52962112 -0.3454768 -0.18143578 -516.66068 0 Loop time of 0.0261149 on 1 procs for 60 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.660682229 -516.660683304 -516.660683304 Force two-norm initial, final = 0.0776939 0.000524679 Force max component initial, final = 0.071354 0.000420767 Final line search alpha, max atom move = 1 0.000420767 Iterations, force evaluations = 60 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021637 | 0.021637 | 0.021637 | 0.0 | 82.85 Neigh | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 1.84 Comm | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 3.82 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.06 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.12 Other | | 0.002955 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 827004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827004 -516.64726 -516.64726 144.9936 269.67423 110.88343 54.423139 -516.64726 0 827100 -516.64728 -516.64728 0.24840778 0.070282771 0.61122547 0.063715096 -516.64728 0 827200 -516.64728 -516.64728 0.29175453 0.26352382 0.7122114 -0.10047164 -516.64728 0 827300 -516.64728 -516.64728 0.20837842 0.33358509 0.13591334 0.15563682 -516.64728 0 827400 -516.64728 -516.64728 -0.0066107135 0.0094791175 0.0060366466 -0.035347905 -516.64728 0 827500 -516.64728 -516.64728 0.0072414353 -0.0032013518 0.0093686212 0.015557036 -516.64728 0 827600 -516.64728 -516.64728 -0.0002149959 -0.00022826526 -0.00023906913 -0.00017765331 -516.64728 0 827700 -516.64728 -516.64728 4.2787946e-06 4.8011746e-06 7.1919448e-06 8.4326425e-07 -516.64728 0 827800 -516.64728 -516.64728 -7.2141494e-08 -5.7330921e-08 1.2348958e-07 -2.8258314e-07 -516.64728 0 827859 -516.64728 -516.64728 -2.4833461e-09 -5.059728e-09 -1.7913193e-09 -5.9899102e-10 -516.64728 0 Loop time of 0.385277 on 1 procs for 855 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.64726152 -516.647275868 -516.647275868 Force two-norm initial, final = 0.235895 5.30608e-12 Force max component initial, final = 0.214253 4.01989e-12 Final line search alpha, max atom move = 1 4.01989e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32301 | 0.32301 | 0.32301 | 0.0 | 83.84 Neigh | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.26 Comm | 0.014164 | 0.014164 | 0.014164 | 0.0 | 3.68 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.17 Other | | 0.04629 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 827859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827859 -516.62441 -516.62441 261.96457 461.75435 189.95052 134.18884 -516.62441 0 827900 -516.62447 -516.62447 -0.9171803 -0.41429234 -1.2518881 -1.0853604 -516.62447 0 828000 -516.62447 -516.62447 -0.1329965 0.058671291 -0.41052382 -0.047136986 -516.62447 0 828100 -516.62447 -516.62447 -0.014233685 0.14986244 -0.053654331 -0.13890917 -516.62447 0 828200 -516.62447 -516.62447 -0.073685833 -0.050934971 -0.12867408 -0.041448448 -516.62447 0 828300 -516.62447 -516.62447 -1.1648716e-06 -9.936498e-06 1.0255878e-06 5.4162954e-06 -516.62447 0 828311 -516.62447 -516.62447 1.7383871e-05 6.0041085e-06 1.3264548e-05 3.2882956e-05 -516.62447 0 Loop time of 0.204625 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 = -516.624407479 -516.624471205 -516.624471205 Force two-norm initial, final = 0.411781 2.86821e-08 Force max component initial, final = 0.366887 2.6131e-08 Final line search alpha, max atom move = 1 2.6131e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16713 | 0.16713 | 0.16713 | 0.0 | 81.68 Neigh | 0.005513 | 0.005513 | 0.005513 | 0.0 | 2.69 Comm | 0.0077853 | 0.0077853 | 0.0077853 | 0.0 | 3.80 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.04 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.18 Other | | 0.02375 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 828311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828311 -516.59261 -516.59261 310.07039 573.1725 243.49279 113.5459 -516.59261 0 828400 -516.59267 -516.59267 0.51977327 0.42886619 0.77899023 0.3514634 -516.59267 0 828500 -516.59267 -516.59267 0.18439312 0.057280558 0.016208007 0.47969079 -516.59267 0 828600 -516.59267 -516.59267 0.071839322 0.10118717 0.1815932 -0.067262404 -516.59267 0 828700 -516.59267 -516.59267 0.015432943 0.012653522 0.018322247 0.01532306 -516.59267 0 828800 -516.59267 -516.59267 -0.0007515314 -0.00018732187 -0.001793924 -0.00027334829 -516.59267 0 828900 -516.59267 -516.59267 2.6297932e-08 3.8033959e-07 1.7884264e-06 -2.0898722e-06 -516.59267 0 829000 -516.59267 -516.59267 -5.0348377e-09 2.7049574e-08 -1.2153116e-08 -3.0000971e-08 -516.59267 0 829001 -516.59267 -516.59267 -9.492404e-09 -1.4370527e-08 -1.6116838e-09 -1.2495001e-08 -516.59267 0 Loop time of 0.318265 on 1 procs for 690 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 = -516.592605568 -516.592672401 -516.592672401 Force two-norm initial, final = 0.50352 1.58011e-11 Force max component initial, final = 0.455478 1.14197e-11 Final line search alpha, max atom move = 1 1.14197e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26514 | 0.26514 | 0.26514 | 0.0 | 83.31 Neigh | 0.0024223 | 0.0024223 | 0.0024223 | 0.0 | 0.76 Comm | 0.011857 | 0.011857 | 0.011857 | 0.0 | 3.73 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.17 Other | | 0.0382 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829001 -516.55602 -516.55602 305.6403 639.47679 272.23367 5.210438 -516.55602 0 829100 -516.55607 -516.55607 0.007897672 -0.0065337842 0.05199398 -0.02176718 -516.55607 0 829200 -516.55607 -516.55607 -0.00023440003 -0.00043986928 -0.00038188735 0.00011855653 -516.55607 0 829300 -516.55607 -516.55607 5.4101152e-07 7.8601635e-07 -1.9168726e-07 1.0287055e-06 -516.55607 0 829400 -516.55607 -516.55607 -8.2001824e-10 -1.1433658e-08 5.8333422e-09 3.140261e-09 -516.55607 0 829500 -516.55607 -516.55607 -5.2077962e-10 -4.0537323e-10 -1.6874146e-09 5.3044896e-10 -516.55607 0 829536 -516.55607 -516.55607 -1.0444297e-09 -1.2986126e-09 5.759636e-10 -2.41064e-09 -516.55607 0 Loop time of 0.226693 on 1 procs for 535 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 = -516.556015086 -516.556067632 -516.556067632 Force two-norm initial, final = 0.55244 2.89058e-12 Force max component initial, final = 0.508253 1.91638e-12 Final line search alpha, max atom move = 1 1.91638e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19061 | 0.19061 | 0.19061 | 0.0 | 84.08 Neigh | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.22 Comm | 0.0083768 | 0.0083768 | 0.0083768 | 0.0 | 3.70 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.17 Other | | 0.02676 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 829536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829536 -516.52037 -516.52037 251.65042 685.34751 261.20444 -191.60069 -516.52037 0 829600 -516.52059 -516.52059 3.1384865 3.2607602 1.7740802 4.380619 -516.52059 0 829700 -516.52059 -516.52059 -0.021962583 0.05750877 0.10229107 -0.22568759 -516.52059 0 829800 -516.52059 -516.52059 0.041676865 0.38012085 -0.15408099 -0.10100927 -516.52059 0 829900 -516.52059 -516.52059 0.011297297 -0.0062133993 -0.0039809051 0.044086195 -516.52059 0 830000 -516.52059 -516.52059 0.0056030975 0.0055700246 0.0052218816 0.0060173862 -516.52059 0 830100 -516.52059 -516.52059 0.013221576 0.0002035795 0.0045155287 0.03494562 -516.52059 0 830200 -516.52059 -516.52059 -0.01178065 0.00013880221 -0.0017825251 -0.033698227 -516.52059 0 830300 -516.52059 -516.52059 -0.008939163 -0.0069763717 -0.007494539 -0.012346578 -516.52059 0 830400 -516.52059 -516.52059 0.018571052 0.01070792 0.012121174 0.032884062 -516.52059 0 830500 -516.52059 -516.52059 0.0073068485 0.0027384148 0.0036492289 0.015532902 -516.52059 0 830600 -516.52059 -516.52059 0.018536437 0.010686233 0.012102227 0.032820851 -516.52059 0 830700 -516.52059 -516.52059 0.018559252 0.010704048 0.012115656 0.032858051 -516.52059 0 830800 -516.52059 -516.52059 -0.015170283 -0.0074113213 -0.008908705 -0.029190823 -516.52059 0 830900 -516.52059 -516.52059 0.015530627 0.0077065743 0.0091939052 0.029691402 -516.52059 0 831000 -516.52059 -516.52059 -0.015366255 -0.0076287997 -0.0091091367 -0.02936083 -516.52059 0 831100 -516.52059 -516.52059 0.016698277 0.009234732 0.010636277 0.030223823 -516.52059 0 831200 -516.52059 -516.52059 -0.014786546 -0.0052975251 -0.0070094521 -0.03205266 -516.52059 0 831300 -516.52059 -516.52059 -0.015371927 -0.0076353976 -0.0091214748 -0.029358909 -516.52059 0 831400 -516.52059 -516.52059 -0.015362202 -0.0076181987 -0.0090925331 -0.029375874 -516.52059 0 831500 -516.52059 -516.52059 -0.015372094 -0.0076337772 -0.009120991 -0.029361514 -516.52059 0 831600 -516.52059 -516.52059 -0.015008052 -0.0072282262 -0.008747101 -0.029048829 -516.52059 0 831700 -516.52059 -516.52059 -0.015007897 -0.0072274914 -0.0087464514 -0.029049747 -516.52059 0 831800 -516.52059 -516.52059 -0.0089200389 -0.0067194127 -0.0072235191 -0.012817185 -516.52059 0 831900 -516.52059 -516.52059 -0.015365207 -0.0076171328 -0.0090948647 -0.029383625 -516.52059 0 832000 -516.52059 -516.52059 -0.0089369625 -0.006958174 -0.0074790171 -0.012373696 -516.52059 0 832100 -516.52059 -516.52059 -0.015362165 -0.0076149777 -0.0090890123 -0.029382506 -516.52059 0 832200 -516.52059 -516.52059 -0.015431784 -0.0076917194 -0.0091870933 -0.029416539 -516.52059 0 832300 -516.52059 -516.52059 -0.015361973 -0.0076138829 -0.0090880507 -0.029383987 -516.52059 0 832400 -516.52059 -516.52059 -0.0062332697 -0.0068536003 -0.0068105527 -0.0050356561 -516.52059 0 832500 -516.52059 -516.52059 -0.015366063 -0.0076203795 -0.0091019197 -0.029375889 -516.52059 0 832600 -516.52059 -516.52059 -0.015003442 -0.0072170018 -0.0087369174 -0.029056406 -516.52059 0 832700 -516.52059 -516.52059 -0.015047003 -0.0064263045 -0.0080319899 -0.030682714 -516.52059 0 832800 -516.52059 -516.52059 -0.014791304 -0.005293568 -0.0070068417 -0.032073501 -516.52059 0 832900 -516.52059 -516.52059 -0.015360617 -0.0076098867 -0.0090851435 -0.029386822 -516.52059 0 833000 -516.52059 -516.52059 -0.015360421 -0.0076096516 -0.0090844952 -0.029387115 -516.52059 0 833100 -516.52059 -516.52059 -0.015360324 -0.0076094691 -0.0090839137 -0.029387588 -516.52059 0 833200 -516.52059 -516.52059 -0.015165876 -0.0073918043 -0.0088920847 -0.029213738 -516.52059 0 833300 -516.52059 -516.52059 -0.015360233 -0.0076086496 -0.0090830342 -0.029389015 -516.52059 0 833400 -516.52059 -516.52059 -0.015362409 -0.0076089261 -0.0090871741 -0.029391126 -516.52059 0 833500 -516.52059 -516.52059 -0.015359371 -0.0076070043 -0.0090820715 -0.029389038 -516.52059 0 833600 -516.52059 -516.52059 -0.015359154 -0.0076067941 -0.0090814384 -0.029389229 -516.52059 0 833700 -516.52059 -516.52059 -0.015359027 -0.00760638 -0.0090809794 -0.029389721 -516.52059 0 833800 -516.52059 -516.52059 -0.015368071 -0.0076213439 -0.0091088707 -0.029373998 -516.52059 0 833900 -516.52059 -516.52059 -0.015358655 -0.0076054361 -0.0090800364 -0.029390493 -516.52059 0 834000 -516.52059 -516.52059 -0.014999605 -0.0072117949 -0.0087283706 -0.029058648 -516.52059 0 834100 -516.52059 -516.52059 -0.015360999 -0.0076054143 -0.0090839624 -0.029393621 -516.52059 0 834200 -516.52059 -516.52059 -0.015360684 -0.0076048752 -0.0090834512 -0.029393725 -516.52059 0 834300 -516.52059 -516.52059 -0.014790573 -0.0052877181 -0.007001677 -0.032082323 -516.52059 0 834400 -516.52059 -516.52059 -0.015357758 -0.0076030708 -0.0090778744 -0.02939233 -516.52059 0 834500 -516.52059 -516.52059 -0.01536002 -0.007603415 -0.009082103 -0.029394543 -516.52059 0 834536 -516.52059 -516.52059 -0.014789865 -0.0052865291 -0.0070005395 -0.032082527 -516.52059 0 Loop time of 2.34343 on 1 procs for 5000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -516.520374332 -516.520592314 -516.520592312 Force two-norm initial, final = 0.605036 2.66896e-05 Force max component initial, final = 0.544797 2.5509e-05 Final line search alpha, max atom move = 1 2.5509e-05 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9833 | 1.9833 | 1.9833 | 0.0 | 84.63 Neigh | 0.0044181 | 0.0044181 | 0.0044181 | 0.0 | 0.19 Comm | 0.083084 | 0.083084 | 0.083084 | 0.0 | 3.55 Output | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.03 Modify | 0.0039971 | 0.0039971 | 0.0039971 | 0.0 | 0.17 Other | | 0.2678 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834536 -516.4951 -516.4951 146.44984 727.03563 206.35541 -494.04152 -516.4951 0 834600 -516.49627 -516.49627 -8.3073616 -7.3275535 32.064846 -49.659377 -516.49627 0 834700 -516.49631 -516.49631 1.8117581 0.68413443 0.31021729 4.4409225 -516.49631 0 834800 -516.49631 -516.49631 1.1461837 2.4267732 0.11100254 0.90077527 -516.49631 0 834900 -516.49631 -516.49631 0.017853127 -0.0017576505 0.0023192711 0.052997761 -516.49631 0 835000 -516.49631 -516.49631 -0.04603032 -0.065747738 -0.073838137 0.0014949165 -516.49631 0 835067 -516.49631 -516.49631 0.0011143981 -0.0025506781 0.0042098353 0.0016840371 -516.49631 0 Loop time of 0.273738 on 1 procs for 531 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.495097434 -516.496309534 -516.496309534 Force two-norm initial, final = 0.729298 5.50813e-06 Force max component initial, final = 0.577996 3.34668e-06 Final line search alpha, max atom move = 1 3.34668e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22098 | 0.22098 | 0.22098 | 0.0 | 80.73 Neigh | 0.011436 | 0.011436 | 0.011436 | 0.0 | 4.18 Comm | 0.010146 | 0.010146 | 0.010146 | 0.0 | 3.71 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.17 Other | | 0.03062 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 835067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835067 -516.49189 -516.49189 64.258292 870.4257 133.5509 -811.20173 -516.49189 0 835100 -516.49506 -516.49506 -19.264408 33.530488 91.99747 -183.32118 -516.49506 0 835200 -516.49568 -516.49568 41.502804 174.70719 -16.211821 -33.986956 -516.49568 0 835300 -516.49573 -516.49573 -3.1095162 -3.80814 -3.915414 -1.6049946 -516.49573 0 835400 -516.49573 -516.49573 0.056291011 0.12341962 0.022980231 0.022473179 -516.49573 0 835500 -516.49573 -516.49573 -0.026536267 -0.031190215 -0.02177505 -0.026643534 -516.49573 0 835600 -516.49573 -516.49573 0.019586916 0.023103266 0.0001582439 0.035499239 -516.49573 0 835700 -516.49573 -516.49573 0.0045482511 0.035534516 -0.0013084418 -0.020581321 -516.49573 0 835800 -516.49573 -516.49573 -0.00082567622 -0.0043797756 -0.0020218768 0.0039246238 -516.49573 0 835900 -516.49573 -516.49573 -0.001862501 -0.0019712897 -0.0031990023 -0.00041721105 -516.49573 0 836000 -516.49573 -516.49573 -0.00036477868 -0.00099719522 -0.0007681065 0.00067096569 -516.49573 0 836100 -516.49573 -516.49573 -3.1245591e-05 0.00018666416 -4.8105014e-05 -0.00023229592 -516.49573 0 836200 -516.49573 -516.49573 6.4627318e-07 6.5986399e-07 7.2258498e-07 5.5637058e-07 -516.49573 0 836276 -516.49573 -516.49573 1.3946883e-08 1.777538e-08 4.874963e-09 1.9190305e-08 -516.49573 0 Loop time of 0.584539 on 1 procs for 1209 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.491893985 -516.495728091 -516.495728091 Force two-norm initial, final = 0.974237 2.38657e-11 Force max component initial, final = 0.691962 1.5259e-11 Final line search alpha, max atom move = 1 1.5259e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47249 | 0.47249 | 0.47249 | 0.0 | 80.83 Neigh | 0.025559 | 0.025559 | 0.025559 | 0.0 | 4.37 Comm | 0.021606 | 0.021606 | 0.021606 | 0.0 | 3.70 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.04 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.16 Other | | 0.06372 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 836276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836276 -516.52006 -516.52006 -18.72746 1046.585 33.583752 -1136.3512 -516.52006 0 836300 -516.52696 -516.52696 33.226881 -56.322768 132.18334 23.820076 -516.52696 0 836400 -516.52817 -516.52817 -35.858443 11.185928 -90.527789 -28.233466 -516.52817 0 836500 -516.52822 -516.52822 4.252549 7.8869556 -1.964419 6.8351104 -516.52822 0 836600 -516.52822 -516.52822 0.56044997 0.90553128 0.014927003 0.76089162 -516.52822 0 836700 -516.52822 -516.52822 0.054904054 -0.02603949 -0.030750712 0.22150236 -516.52822 0 836800 -516.52822 -516.52822 0.010897735 0.031818597 0.010811327 -0.0099367183 -516.52822 0 836900 -516.52822 -516.52822 0.011396615 -0.0074910878 0.023722933 0.017958 -516.52822 0 837000 -516.52822 -516.52822 0.00050635715 0.0309612 0.052110939 -0.081553068 -516.52822 0 837100 -516.52822 -516.52822 -8.3180484e-07 -2.0881011e-06 3.2905509e-05 -3.3312822e-05 -516.52822 0 837131 -516.52822 -516.52822 -8.1379128e-05 -2.7041303e-05 -0.00013422968 -8.2866401e-05 -516.52822 0 Loop time of 0.411066 on 1 procs for 855 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 = -516.520063262 -516.528218223 -516.528218223 Force two-norm initial, final = 1.26208 1.28986e-07 Force max component initial, final = 0.903135 1.06643e-07 Final line search alpha, max atom move = 1 1.06643e-07 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31691 | 0.31691 | 0.31691 | 0.0 | 77.09 Neigh | 0.031885 | 0.031885 | 0.031885 | 0.0 | 7.76 Comm | 0.01666 | 0.01666 | 0.01666 | 0.0 | 4.05 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.04 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.15 Other | | 0.04482 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 130 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 : 837131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837131 -516.58825 -516.58825 -212.39595 760.03341 -5.8196114 -1391.4017 -516.58825 0 837200 -516.59948 -516.59948 -45.045121 -96.71646 -21.330454 -17.08845 -516.59948 0 837300 -516.5999 -516.5999 -2.4722913 -1.9629572 -5.6971944 0.2432776 -516.5999 0 837400 -516.59991 -516.59991 -0.053214601 0.79059424 0.88500491 -1.835243 -516.59991 0 837500 -516.59991 -516.59991 0.1539774 0.27983144 -0.022534244 0.20463501 -516.59991 0 837548 -516.59991 -516.59991 0.017191987 0.029459439 0.0095576747 0.012558848 -516.59991 0 Loop time of 0.210686 on 1 procs for 417 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 = -516.588245692 -516.599909329 -516.599909329 Force two-norm initial, final = 1.30989 2.66836e-05 Force max component initial, final = 1.10533 2.3383e-05 Final line search alpha, max atom move = 1 2.3383e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15631 | 0.15631 | 0.15631 | 0.0 | 74.19 Neigh | 0.02225 | 0.02225 | 0.02225 | 0.0 | 10.56 Comm | 0.0089943 | 0.0089943 | 0.0089943 | 0.0 | 4.27 Output | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.03 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.16 Other | | 0.02274 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837548 -516.69666 -516.69666 -326.55052 404.59227 46.063014 -1430.3069 -516.69666 0 837600 -516.7061 -516.7061 -30.827284 38.509017 -113.91924 -17.071626 -516.7061 0 837700 -516.70654 -516.70654 -8.7473265 -87.229962 38.174463 22.81352 -516.70654 0 837800 -516.70658 -516.70658 0.74058016 0.89714969 1.2124349 0.11215588 -516.70658 0 837900 -516.70659 -516.70659 0.11535459 -0.66474484 0.29005976 0.72074885 -516.70659 0 837956 -516.70659 -516.70659 -0.11203176 -0.17239021 -0.034538154 -0.12916692 -516.70659 0 Loop time of 0.203428 on 1 procs for 408 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 = -516.696657305 -516.706585132 -516.706585132 Force two-norm initial, final = 1.23913 0.000173865 Force max component initial, final = 1.13556 0.000136779 Final line search alpha, max atom move = 1 0.000136779 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15111 | 0.15111 | 0.15111 | 0.0 | 74.28 Neigh | 0.021628 | 0.021628 | 0.021628 | 0.0 | 10.63 Comm | 0.0086265 | 0.0086265 | 0.0086265 | 0.0 | 4.24 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.15 Other | | 0.0217 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 837956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837956 -516.82447 -516.82447 -418.06134 -46.237771 139.51374 -1347.46 -516.82447 0 838000 -516.83176 -516.83176 -86.505991 -154.21372 -58.594486 -46.709765 -516.83176 0 838100 -516.83215 -516.83215 -4.1358019 -7.5191308 4.2393244 -9.1275994 -516.83215 0 838200 -516.83215 -516.83215 -1.5056676 -0.016626396 -2.5346737 -1.9657026 -516.83215 0 838300 -516.83216 -516.83216 0.0230234 0.05201896 -0.096981412 0.11403265 -516.83216 0 838400 -516.83216 -516.83216 -0.0073760064 0.0098332302 -0.037407482 0.005446232 -516.83216 0 838500 -516.83216 -516.83216 0.025147269 0.052276364 0.017351141 0.0058143029 -516.83216 0 838600 -516.83216 -516.83216 0.00043047853 -0.00032915556 0.0023403113 -0.00071972015 -516.83216 0 838621 -516.83216 -516.83216 0.00024665296 -0.0029834723 0.0017360701 0.001987361 -516.83216 0 Loop time of 0.347058 on 1 procs for 665 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 = -516.824474888 -516.832155163 -516.832155163 Force two-norm initial, final = 1.13408 3.30026e-06 Force max component initial, final = 1.06927 2.36657e-06 Final line search alpha, max atom move = 1 2.36657e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26763 | 0.26763 | 0.26763 | 0.0 | 77.12 Neigh | 0.028504 | 0.028504 | 0.028504 | 0.0 | 8.21 Comm | 0.013699 | 0.013699 | 0.013699 | 0.0 | 3.95 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.15 Other | | 0.03659 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 838621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838621 -516.95586 -516.95586 -469.565 -422.19752 230.51667 -1217.0141 -516.95586 0 838700 -516.96121 -516.96121 -29.631855 -8.6679762 -81.123009 0.89541905 -516.96121 0 838800 -516.96128 -516.96128 2.4460825 0.79879331 4.3581092 2.181345 -516.96128 0 838900 -516.96128 -516.96128 -0.0074524061 0.59647794 -1.7529039 1.1340687 -516.96128 0 839000 -516.96128 -516.96128 -0.24695191 -0.22398853 -0.26355555 -0.25331166 -516.96128 0 839100 -516.96128 -516.96128 0.0022627424 0.00096130248 0.0030393285 0.0027875962 -516.96128 0 839200 -516.96128 -516.96128 4.4731456e-06 5.173815e-06 -5.0315585e-06 1.327718e-05 -516.96128 0 839300 -516.96128 -516.96128 3.1971952e-07 6.6891896e-07 -3.5598067e-07 6.4622027e-07 -516.96128 0 839400 -516.96128 -516.96128 -3.8439423e-08 -5.4597045e-08 -2.2314898e-08 -3.8406327e-08 -516.96128 0 839424 -516.96128 -516.96128 -2.511478e-09 1.8020881e-09 2.6818939e-09 -1.2018416e-08 -516.96128 0 Loop time of 0.370601 on 1 procs for 803 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 = -516.95585921 -516.961275962 -516.961275962 Force two-norm initial, final = 1.08754 1.29392e-11 Force max component initial, final = 0.965368 9.53393e-12 Final line search alpha, max atom move = 1 9.53393e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29485 | 0.29485 | 0.29485 | 0.0 | 79.56 Neigh | 0.018132 | 0.018132 | 0.018132 | 0.0 | 4.89 Comm | 0.014804 | 0.014804 | 0.014804 | 0.0 | 3.99 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.03 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.16 Other | | 0.04209 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 839424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839424 -517.06989 -517.06989 -437.07945 -652.02688 324.15505 -983.36652 -517.06989 0 839500 -517.07305 -517.07305 -20.37888 85.383878 -103.96871 -42.55181 -517.07305 0 839600 -517.07309 -517.07309 12.616042 21.869176 9.5544777 6.4244722 -517.07309 0 839700 -517.07309 -517.07309 0.020433772 0.066342665 0.0032221533 -0.0082635029 -517.07309 0 839800 -517.07309 -517.07309 -0.0095379721 -0.013605353 -0.011806298 -0.0032022648 -517.07309 0 839900 -517.07309 -517.07309 -9.1913668e-06 -2.4825061e-05 -2.1351057e-05 1.8602018e-05 -517.07309 0 840000 -517.07309 -517.07309 9.1416445e-07 2.934176e-07 -3.1871702e-06 5.6362459e-06 -517.07309 0 840084 -517.07309 -517.07309 5.6641039e-09 -4.8057286e-09 7.6323829e-09 1.4165658e-08 -517.07309 0 Loop time of 0.304829 on 1 procs for 660 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.0698889 -517.073090133 -517.073090133 Force two-norm initial, final = 1.00425 2.09814e-11 Force max component initial, final = 0.779781 1.12333e-11 Final line search alpha, max atom move = 1 1.12333e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23953 | 0.23953 | 0.23953 | 0.0 | 78.58 Neigh | 0.018352 | 0.018352 | 0.018352 | 0.0 | 6.02 Comm | 0.012252 | 0.012252 | 0.012252 | 0.0 | 4.02 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.15 Other | | 0.03415 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 840084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840084 -517.14759 -517.14759 -422.30659 -927.78959 401.34732 -740.47748 -517.14759 0 840100 -517.14915 -517.14915 -198.57105 -335.97478 -161.4209 -98.317469 -517.14915 0 840200 -517.14937 -517.14937 -12.21636 0.75226443 -10.829605 -26.571739 -517.14937 0 840300 -517.14937 -517.14937 -0.59183401 -0.62829901 -1.479384 0.33218096 -517.14937 0 840400 -517.14937 -517.14937 -0.96892028 -0.79085078 -0.44134319 -1.6745669 -517.14937 0 840500 -517.14937 -517.14937 0.19578354 0.35357886 0.18261823 0.051153536 -517.14937 0 840600 -517.14937 -517.14937 0.13081331 0.17396511 0.15910083 0.059373997 -517.14937 0 840700 -517.14937 -517.14937 0.13971842 0.0070054517 0.28812577 0.12402404 -517.14937 0 840800 -517.14937 -517.14937 0.00098684505 0.014598352 0.053384841 -0.065022658 -517.14937 0 840900 -517.14937 -517.14937 0.01988312 0.078678439 -0.082400597 0.063371517 -517.14937 0 841000 -517.14937 -517.14937 0.0021364321 0.010566013 -0.0076639489 0.0035072325 -517.14937 0 841003 -517.14937 -517.14937 -0.0014881208 -0.0080003001 0.0002527343 0.0032832033 -517.14937 0 Loop time of 0.4282 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 = -517.147588311 -517.149371148 -517.149371148 Force two-norm initial, final = 1.0115 7.09042e-06 Force max component initial, final = 0.73553 6.34311e-06 Final line search alpha, max atom move = 1 6.34311e-06 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35101 | 0.35101 | 0.35101 | 0.0 | 81.97 Neigh | 0.011289 | 0.011289 | 0.011289 | 0.0 | 2.64 Comm | 0.01597 | 0.01597 | 0.01597 | 0.0 | 3.73 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.16 Other | | 0.0491 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 841003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841003 -517.17958 -517.17958 -230.63657 -844.33102 518.74307 -366.32177 -517.17958 0 841100 -517.18011 -517.18011 -8.2177546 -13.20727 12.490838 -23.936832 -517.18011 0 841200 -517.18011 -517.18011 -0.79838253 -0.39072182 -1.2468961 -0.75752962 -517.18011 0 841300 -517.18011 -517.18011 0.70967151 2.0138588 -0.53269984 0.64785562 -517.18011 0 841400 -517.18011 -517.18011 -0.0012639079 0.00038769724 2.4677994e-05 -0.0042040988 -517.18011 0 841500 -517.18011 -517.18011 0.00075220306 0.0010292323 0.00065081975 0.00057655712 -517.18011 0 841600 -517.18011 -517.18011 1.5196922e-06 2.5718565e-06 -1.1849068e-06 3.1721268e-06 -517.18011 0 841607 -517.18011 -517.18011 1.6672464e-05 -2.874082e-06 4.64564e-05 6.4350731e-06 -517.18011 0 Loop time of 0.280045 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 = -517.179584155 -517.180109627 -517.180109627 Force two-norm initial, final = 0.841895 3.75303e-08 Force max component initial, final = 0.66922 3.6806e-08 Final line search alpha, max atom move = 1 3.6806e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23207 | 0.23207 | 0.23207 | 0.0 | 82.87 Neigh | 0.0069523 | 0.0069523 | 0.0069523 | 0.0 | 2.48 Comm | 0.010073 | 0.010073 | 0.010073 | 0.0 | 3.60 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.16 Other | | 0.03041 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841607 -517.16454 -517.16454 109.25537 -450.35465 663.03955 115.08122 -517.16454 0 841700 -517.16471 -517.16471 0.10903013 -0.41496495 0.66161411 0.080441238 -517.16471 0 841800 -517.16471 -517.16471 0.070936566 0.14296689 0.011489552 0.058353259 -517.16471 0 841900 -517.16471 -517.16471 0.017120301 0.016349827 0.033298684 0.0017123917 -517.16471 0 842000 -517.16471 -517.16471 -6.0415141e-05 -0.00014384142 1.9384613e-06 -3.9342461e-05 -517.16471 0 842077 -517.16471 -517.16471 6.4163021e-06 2.4747807e-05 -1.5979578e-05 1.0480677e-05 -517.16471 0 Loop time of 0.218733 on 1 procs for 470 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 = -517.164535101 -517.16471331 -517.16471331 Force two-norm initial, final = 0.643056 2.48542e-08 Force max component initial, final = 0.525466 1.96188e-08 Final line search alpha, max atom move = 1 1.96188e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18355 | 0.18355 | 0.18355 | 0.0 | 83.92 Neigh | 0.002835 | 0.002835 | 0.002835 | 0.0 | 1.30 Comm | 0.0076504 | 0.0076504 | 0.0076504 | 0.0 | 3.50 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.16 Other | | 0.02428 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 842077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842077 -517.11014 -517.11014 277.01396 -354.58737 656.77386 528.85539 -517.11014 0 842100 -517.11093 -517.11093 10.501631 -29.841626 29.951116 31.395405 -517.11093 0 842200 -517.111 -517.111 -30.255607 -8.4321619 -18.935451 -63.399208 -517.111 0 842300 -517.11101 -517.11101 0.092167178 0.14592348 0.039992821 0.090585234 -517.11101 0 842400 -517.11101 -517.11101 0.11036889 0.00095220474 0.40341608 -0.073261599 -517.11101 0 842500 -517.11101 -517.11101 -0.00064046629 0.00043062782 -0.0026321409 0.00028011422 -517.11101 0 842600 -517.11101 -517.11101 -0.00016662413 -0.00038143952 -1.3288705e-05 -0.00010514418 -517.11101 0 842700 -517.11101 -517.11101 -2.8443592e-06 8.0209182e-07 4.5743724e-07 -9.7926067e-06 -517.11101 0 842800 -517.11101 -517.11101 -2.088344e-09 5.862381e-09 -1.5676446e-08 3.5490333e-09 -517.11101 0 842892 -517.11101 -517.11101 5.6960673e-09 2.2044645e-08 6.3658195e-09 -1.1322262e-08 -517.11101 0 Loop time of 0.35575 on 1 procs for 815 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.110142988 -517.111005119 -517.111005119 Force two-norm initial, final = 0.736443 2.03573e-11 Force max component initial, final = 0.52053 1.74781e-11 Final line search alpha, max atom move = 1 1.74781e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28442 | 0.28442 | 0.28442 | 0.0 | 79.95 Neigh | 0.013012 | 0.013012 | 0.013012 | 0.0 | 3.66 Comm | 0.014475 | 0.014475 | 0.014475 | 0.0 | 4.07 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.19 Other | | 0.04306 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 842892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842892 -517.02708 -517.02708 451.66978 -216.25004 682.56013 888.69926 -517.02708 0 842900 -517.02861 -517.02861 50.231923 52.475896 59.565532 38.65434 -517.02861 0 843000 -517.02926 -517.02926 -1.4971765 -2.0233516 -2.1712098 -0.296968 -517.02926 0 843100 -517.02926 -517.02926 -0.93720814 -2.8695936 -0.81148982 0.86945897 -517.02926 0 843200 -517.02926 -517.02926 -0.425442 -0.64556145 -0.770525 0.13976044 -517.02926 0 843300 -517.02926 -517.02926 0.090375117 -0.1134877 0.16077702 0.22383603 -517.02926 0 843400 -517.02926 -517.02926 -0.0084855441 0.0027438558 -0.012085834 -0.016114654 -517.02926 0 843500 -517.02926 -517.02926 -4.5899428e-05 3.2462168e-05 -6.9197479e-05 -0.00010096297 -517.02926 0 843600 -517.02926 -517.02926 -4.1493665e-07 -6.7397847e-07 -3.4508047e-07 -2.2575102e-07 -517.02926 0 843682 -517.02926 -517.02926 1.7035609e-09 6.4348423e-09 5.6983033e-09 -7.022463e-09 -517.02926 0 Loop time of 0.410862 on 1 procs for 790 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.027084518 -517.029262871 -517.029262871 Force two-norm initial, final = 0.928802 1.86545e-11 Force max component initial, final = 0.704448 5.56661e-12 Final line search alpha, max atom move = 1 5.56661e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31816 | 0.31816 | 0.31816 | 0.0 | 77.44 Neigh | 0.01209 | 0.01209 | 0.01209 | 0.0 | 2.94 Comm | 0.015458 | 0.015458 | 0.015458 | 0.0 | 3.76 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.16 Other | | 0.06435 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 843682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843682 -516.92788 -516.92788 616.07951 -13.416797 682.84216 1178.8132 -516.92788 0 843700 -516.93133 -516.93133 -59.793291 -55.400197 -59.162493 -64.817182 -516.93133 0 843800 -516.93185 -516.93185 -4.5809607 -4.6641881 -4.260939 -4.8177549 -516.93185 0 843900 -516.93186 -516.93186 2.8923778 3.8067776 -0.12013329 4.9904891 -516.93186 0 844000 -516.93186 -516.93186 -0.1793381 -0.43894895 0.085172606 -0.18423795 -516.93186 0 844100 -516.93186 -516.93186 -0.0010731605 0.0071941734 -0.018341114 0.0079274585 -516.93186 0 844175 -516.93186 -516.93186 -0.0051044164 -0.0039470251 -0.007557737 -0.003808487 -516.93186 0 Loop time of 0.220515 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 = -516.927883672 -516.93186063 -516.93186063 Force two-norm initial, final = 1.11618 1.22471e-05 Force max component initial, final = 0.934642 5.99356e-06 Final line search alpha, max atom move = 1 5.99356e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17076 | 0.17076 | 0.17076 | 0.0 | 77.44 Neigh | 0.014748 | 0.014748 | 0.014748 | 0.0 | 6.69 Comm | 0.0091755 | 0.0091755 | 0.0091755 | 0.0 | 4.16 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.03 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.17 Other | | 0.02538 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844175 -516.82966 -516.82966 743.5177 237.12988 591.96128 1401.462 -516.82966 0 844200 -516.83523 -516.83523 43.108205 -105.04981 117.79254 116.58188 -516.83523 0 844300 -516.83579 -516.83579 -4.6050838 -5.5693386 -6.6012976 -1.6446154 -516.83579 0 844400 -516.83582 -516.83582 -2.3414241 -4.5397307 2.1602823 -4.6448239 -516.83582 0 844500 -516.83582 -516.83582 -0.9311446 -2.045594 -1.2647619 0.51692213 -516.83582 0 844600 -516.83582 -516.83582 0.15611364 0.20443976 0.078134601 0.18576655 -516.83582 0 844700 -516.83582 -516.83582 0.12231562 0.064132014 0.2110093 0.09180556 -516.83582 0 844800 -516.83582 -516.83582 0.087985184 0.15361867 0.044089957 0.06624692 -516.83582 0 844900 -516.83582 -516.83582 0.0074168282 0.0094666069 0.0070163317 0.0057675459 -516.83582 0 844973 -516.83582 -516.83582 0.00051089532 0.00084186327 0.000199905 0.00049091769 -516.83582 0 Loop time of 0.350299 on 1 procs for 798 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 = -516.829659316 -516.835819847 -516.835819847 Force two-norm initial, final = 1.26711 5.33069e-06 Force max component initial, final = 1.11157 1.18559e-06 Final line search alpha, max atom move = 1 1.18559e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27423 | 0.27423 | 0.27423 | 0.0 | 78.28 Neigh | 0.01981 | 0.01981 | 0.01981 | 0.0 | 5.66 Comm | 0.014493 | 0.014493 | 0.014493 | 0.0 | 4.14 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.17 Other | | 0.04107 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844973 -516.75217 -516.75217 935.18507 654.80712 507.70834 1643.0397 -516.75217 0 845000 -516.76106 -516.76106 18.743055 14.046721 39.583842 2.5986001 -516.76106 0 845100 -516.76212 -516.76212 -6.9794168 -11.069118 -7.3824967 -2.486636 -516.76212 0 845200 -516.76212 -516.76212 -2.8814319 -0.4349194 -1.9843223 -6.2250539 -516.76212 0 845300 -516.76212 -516.76212 0.070555185 0.25579129 -0.068788298 0.024662563 -516.76212 0 845400 -516.76212 -516.76212 -0.0053107096 -0.0047558355 -0.0034982758 -0.0076780175 -516.76212 0 845500 -516.76212 -516.76212 -5.2955294e-06 9.7518022e-06 -5.9938229e-06 -1.9644568e-05 -516.76212 0 845600 -516.76212 -516.76212 -6.3059276e-08 -9.4533479e-07 5.126649e-07 2.4349206e-07 -516.76212 0 845700 -516.76212 -516.76212 -9.8700801e-09 -1.4795749e-08 -5.9186146e-09 -8.8958763e-09 -516.76212 0 845716 -516.76212 -516.76212 -4.3051769e-08 -1.120576e-07 -1.4453316e-08 -2.6443875e-09 -516.76212 0 Loop time of 0.326384 on 1 procs for 743 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 = -516.752170526 -516.762123099 -516.762123099 Force two-norm initial, final = 1.51474 8.99059e-11 Force max component initial, final = 1.30382 8.89628e-11 Final line search alpha, max atom move = 1 8.89628e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25278 | 0.25278 | 0.25278 | 0.0 | 77.45 Neigh | 0.021255 | 0.021255 | 0.021255 | 0.0 | 6.51 Comm | 0.01371 | 0.01371 | 0.01371 | 0.0 | 4.20 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.04 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.17 Other | | 0.03796 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845716 -516.71625 -516.71625 870.30294 805.18412 348.86853 1456.8562 -516.71625 0 845800 -516.72436 -516.72436 6.9905479 15.481469 5.3374171 0.15275801 -516.72436 0 845900 -516.72448 -516.72448 -39.607519 -64.1146 -43.431306 -11.276652 -516.72448 0 846000 -516.72449 -516.72449 1.1173309 5.2847045 -1.9191971 -0.013514648 -516.72449 0 846100 -516.72449 -516.72449 -0.021505766 -0.015617982 -0.0021904722 -0.046708844 -516.72449 0 846178 -516.72449 -516.72449 0.061557821 0.032505018 0.094821612 0.057346832 -516.72449 0 Loop time of 0.209491 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 = -516.716253009 -516.724486396 -516.724486396 Force two-norm initial, final = 1.39727 9.30702e-05 Force max component initial, final = 1.1569 7.53567e-05 Final line search alpha, max atom move = 1 7.53567e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15635 | 0.15635 | 0.15635 | 0.0 | 74.63 Neigh | 0.020641 | 0.020641 | 0.020641 | 0.0 | 9.85 Comm | 0.0089459 | 0.0089459 | 0.0089459 | 0.0 | 4.27 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.17 Other | | 0.02313 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 846178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846178 -516.70788 -516.70788 448.22956 430.11777 174.91109 739.65981 -516.70788 0 846200 -516.70969 -516.70969 -52.14825 -124.32104 -94.088928 61.96522 -516.70969 0 846300 -516.71002 -516.71002 -0.79059345 -1.0551682 -0.13520167 -1.1814105 -516.71002 0 846400 -516.71002 -516.71002 -0.18010178 1.5294676 -1.1090915 -0.96068152 -516.71002 0 846500 -516.71002 -516.71002 0.2631832 1.0685162 0.37382704 -0.65279363 -516.71002 0 846600 -516.71002 -516.71002 -0.02491113 0.034113213 -0.084179686 -0.024666916 -516.71002 0 846605 -516.71002 -516.71002 0.025631096 0.031505936 0.053583865 -0.0081965123 -516.71002 0 Loop time of 0.188697 on 1 procs for 427 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.70788394 -516.710022151 -516.710022151 Force two-norm initial, final = 0.716158 5.2625e-05 Force max component initial, final = 0.587769 4.25975e-05 Final line search alpha, max atom move = 1 4.25975e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14372 | 0.14372 | 0.14372 | 0.0 | 76.16 Neigh | 0.015002 | 0.015002 | 0.015002 | 0.0 | 7.95 Comm | 0.0079515 | 0.0079515 | 0.0079515 | 0.0 | 4.21 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.04 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.16 Other | | 0.02165 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 846605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846605 -516.71075 -516.71075 -7.8419432 -29.717787 -13.490815 19.682773 -516.71075 0 846700 -516.71076 -516.71076 -0.019750414 -0.049459595 -0.074911894 0.065120246 -516.71076 0 846800 -516.71076 -516.71076 -0.018233404 -0.027460823 -0.013047652 -0.014191735 -516.71076 0 846900 -516.71076 -516.71076 -0.020033521 -0.036670409 -0.00066044929 -0.022769706 -516.71076 0 847000 -516.71076 -516.71076 -0.0011777696 -0.0023458475 0.0011416996 -0.0023291608 -516.71076 0 847100 -516.71076 -516.71076 1.5907865e-05 -5.9016439e-06 4.196918e-06 4.9428322e-05 -516.71076 0 847200 -516.71076 -516.71076 5.5492704e-08 -4.5988271e-09 7.9885443e-08 9.1191496e-08 -516.71076 0 847300 -516.71076 -516.71076 -1.1408856e-08 -7.8881729e-09 -1.5512128e-08 -1.0826266e-08 -516.71076 0 847339 -516.71076 -516.71076 -7.0451438e-09 -8.6020609e-09 -2.5396658e-08 1.2863287e-08 -516.71076 0 Loop time of 0.291138 on 1 procs for 734 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 = -516.71075269 -516.710755299 -516.710755299 Force two-norm initial, final = 0.0315388 2.44095e-11 Force max component initial, final = 0.0236237 2.01886e-11 Final line search alpha, max atom move = 1 2.01886e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23875 | 0.23875 | 0.23875 | 0.0 | 82.00 Neigh | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.32 Comm | 0.011939 | 0.011939 | 0.011939 | 0.0 | 4.10 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.04 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.19 Other | | 0.03883 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 847339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847339 -516.72419 -516.72419 -466.07882 -512.84056 -213.22397 -672.17194 -516.72419 0 847400 -516.72624 -516.72624 -2.0557367 -22.815234 -8.8970196 25.545044 -516.72624 0 847500 -516.72634 -516.72634 -0.707997 -2.9978052 3.9314351 -3.0576209 -516.72634 0 847600 -516.72634 -516.72634 -1.2505059 -3.1608691 -1.6343353 1.0436866 -516.72634 0 847700 -516.72634 -516.72634 -0.10537067 -0.48180454 0.21666732 -0.050974795 -516.72634 0 847800 -516.72634 -516.72634 -0.0063925782 -0.0095043356 -0.0073313842 -0.0023420147 -516.72634 0 847900 -516.72634 -516.72634 -2.3369169e-06 9.5021502e-06 1.4650955e-05 -3.1163856e-05 -516.72634 0 847994 -516.72634 -516.72634 -1.4344574e-07 6.1339489e-08 1.8809284e-07 -6.7976955e-07 -516.72634 0 Loop time of 0.281098 on 1 procs for 655 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.724193349 -516.726337222 -516.726337222 Force two-norm initial, final = 0.718527 1.44254e-09 Force max component initial, final = 0.534329 5.40285e-10 Final line search alpha, max atom move = 1 5.40285e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22147 | 0.22147 | 0.22147 | 0.0 | 78.79 Neigh | 0.014477 | 0.014477 | 0.014477 | 0.0 | 5.15 Comm | 0.011408 | 0.011408 | 0.011408 | 0.0 | 4.06 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.03 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.18 Other | | 0.03314 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 847994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847994 -516.75704 -516.75704 -787.85263 -795.07634 -393.40055 -1175.081 -516.75704 0 848000 -516.76159 -516.76159 77.547415 239.32643 91.592253 -98.276437 -516.76159 0 848100 -516.76365 -516.76365 -61.713255 -16.501928 -45.363252 -123.27458 -516.76365 0 848200 -516.76367 -516.76367 -0.49862045 2.6209181 -3.5484877 -0.56829178 -516.76367 0 848300 -516.76368 -516.76368 -0.5882062 -1.3535974 0.014222007 -0.42524318 -516.76368 0 848400 -516.76368 -516.76368 0.73214735 0.78533017 0.69576697 0.7153449 -516.76368 0 848500 -516.76368 -516.76368 -0.0046267018 -0.0081466113 -0.0085146596 0.0027811656 -516.76368 0 848600 -516.76368 -516.76368 -0.0059968302 -0.0013559377 -0.0030062914 -0.013628262 -516.76368 0 848700 -516.76368 -516.76368 -2.1492209e-05 -2.2042519e-05 -2.0462507e-05 -2.1971601e-05 -516.76368 0 848800 -516.76368 -516.76368 9.2525074e-09 5.7634378e-09 5.0850642e-09 1.690902e-08 -516.76368 0 848900 -516.76368 -516.76368 6.9682955e-11 1.4789014e-09 6.8543854e-10 -1.9552911e-09 -516.76368 0 848901 -516.76368 -516.76368 -9.1569775e-09 -1.2207053e-08 -1.2405646e-08 -2.8582332e-09 -516.76368 0 Loop time of 0.398703 on 1 procs for 907 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 = -516.757041569 -516.763676031 -516.763676031 Force two-norm initial, final = 1.21506 1.45038e-11 Force max component initial, final = 0.933782 9.85167e-12 Final line search alpha, max atom move = 1 9.85167e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30255 | 0.30255 | 0.30255 | 0.0 | 75.88 Neigh | 0.023143 | 0.023143 | 0.023143 | 0.0 | 5.80 Comm | 0.016396 | 0.016396 | 0.016396 | 0.0 | 4.11 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.04 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.17 Other | | 0.0558 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 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 : 848901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848901 -516.82506 -516.82506 -910.34158 -732.2364 -566.46056 -1432.3278 -516.82506 0 849000 -516.83392 -516.83392 13.239923 72.392491 14.46461 -47.137333 -516.83392 0 849100 -516.83408 -516.83408 0.53742587 0.49606298 0.59539221 0.52082242 -516.83408 0 849200 -516.83408 -516.83408 0.17868982 -0.064592608 0.57408435 0.026577709 -516.83408 0 849300 -516.83408 -516.83408 0.00037778106 0.0022955413 -0.0059541166 0.0047919185 -516.83408 0 849400 -516.83408 -516.83408 0.0011263689 0.00091328809 0.0013486452 0.0011171735 -516.83408 0 849500 -516.83408 -516.83408 1.6814952e-07 4.1775027e-06 -9.7647305e-07 -2.6965811e-06 -516.83408 0 849600 -516.83408 -516.83408 2.4428258e-08 6.0273984e-08 6.8145206e-08 -5.5134416e-08 -516.83408 0 849655 -516.83408 -516.83408 2.4773935e-08 2.1361296e-08 1.2523504e-08 4.0437006e-08 -516.83408 0 Loop time of 0.327339 on 1 procs for 754 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.825062092 -516.834077832 -516.834077832 Force two-norm initial, final = 1.41055 3.87675e-11 Force max component initial, final = 1.13752 3.21065e-11 Final line search alpha, max atom move = 1 3.21065e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25095 | 0.25095 | 0.25095 | 0.0 | 76.67 Neigh | 0.023842 | 0.023842 | 0.023842 | 0.0 | 7.28 Comm | 0.013957 | 0.013957 | 0.013957 | 0.0 | 4.26 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.17 Other | | 0.03793 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 849655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849655 -516.91874 -516.91874 -725.56259 -318.81511 -647.0723 -1210.8004 -516.91874 0 849700 -516.92423 -516.92423 -113.70716 -56.530913 -173.67132 -110.91924 -516.92423 0 849800 -516.92449 -516.92449 -0.82830056 7.9727629 -5.7690029 -4.6886617 -516.92449 0 849900 -516.92449 -516.92449 -0.051609959 -0.63706932 1.6702727 -1.1880333 -516.92449 0 850000 -516.92449 -516.92449 -0.11161911 -0.2954157 -0.015606903 -0.023834718 -516.92449 0 850100 -516.92449 -516.92449 -0.00116718 -0.0022334437 0.0004090805 -0.0016771768 -516.92449 0 850200 -516.92449 -516.92449 -6.894639e-05 0.00024585122 -0.0004404556 -1.2234785e-05 -516.92449 0 850300 -516.92449 -516.92449 -2.3064929e-06 -2.0409724e-06 -2.4271809e-06 -2.4513255e-06 -516.92449 0 850400 -516.92449 -516.92449 2.2006089e-09 -7.214773e-08 4.5892142e-08 3.2857415e-08 -516.92449 0 850500 -516.92449 -516.92449 1.8321353e-08 5.1040966e-08 6.5356539e-10 3.2695278e-09 -516.92449 0 850555 -516.92449 -516.92449 1.54701e-09 8.6071511e-12 1.496026e-09 3.1363969e-09 -516.92449 0 Loop time of 0.387105 on 1 procs for 900 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.918744827 -516.924489866 -516.924489866 Force two-norm initial, final = 1.16623 3.39301e-12 Force max component initial, final = 0.960957 2.48892e-12 Final line search alpha, max atom move = 1 2.48892e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30119 | 0.30119 | 0.30119 | 0.0 | 77.81 Neigh | 0.023012 | 0.023012 | 0.023012 | 0.0 | 5.94 Comm | 0.016298 | 0.016298 | 0.016298 | 0.0 | 4.21 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.04 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.17 Other | | 0.0458 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850555 -517.01155 -517.01155 -575.2348 -39.9215 -695.56527 -990.21762 -517.01155 0 850600 -517.01499 -517.01499 -39.390981 -59.619479 -17.360025 -41.193439 -517.01499 0 850700 -517.01518 -517.01518 -3.1595308 -6.8125795 -3.4529926 0.7869796 -517.01518 0 850800 -517.01518 -517.01518 -1.4251158 -5.0612369 1.0805267 -0.2946372 -517.01518 0 850900 -517.01518 -517.01518 -0.27738082 0.03993926 0.20584907 -1.0779308 -517.01518 0 851000 -517.01518 -517.01518 -0.00010122903 0.0004998958 -0.0057883004 0.0049847176 -517.01518 0 851100 -517.01518 -517.01518 -0.0011217321 -0.00075784137 -0.0015230451 -0.0010843099 -517.01518 0 851198 -517.01518 -517.01518 -1.1541074e-06 -8.1954836e-07 -2.7420429e-06 9.9269062e-08 -517.01518 0 Loop time of 0.277111 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 = -517.011547988 -517.015182968 -517.015182968 Force two-norm initial, final = 0.997217 3.81977e-09 Force max component initial, final = 0.785519 2.17477e-09 Final line search alpha, max atom move = 1 2.17477e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21747 | 0.21747 | 0.21747 | 0.0 | 78.48 Neigh | 0.015352 | 0.015352 | 0.015352 | 0.0 | 5.54 Comm | 0.011377 | 0.011377 | 0.011377 | 0.0 | 4.11 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.18 Other | | 0.03234 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 851198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851198 -517.08833 -517.08833 -389.76007 205.98079 -664.0218 -711.23919 -517.08833 0 851200 -517.08849 -517.08849 -141.29343 -203.62962 -137.65593 -82.594748 -517.08849 0 851300 -517.09019 -517.09019 -8.2840556 -1.4996729 -16.949371 -6.4031224 -517.09019 0 851400 -517.09019 -517.09019 -1.6252438 -6.826095 1.2121024 0.73826139 -517.09019 0 851500 -517.09019 -517.09019 0.01118274 0.013156837 0.0048381514 0.01555323 -517.09019 0 851600 -517.09019 -517.09019 -0.0038774947 -0.0027387101 -0.004415411 -0.0044783631 -517.09019 0 851700 -517.09019 -517.09019 -5.8963617e-06 4.4708186e-05 -3.0139331e-05 -3.225794e-05 -517.09019 0 851800 -517.09019 -517.09019 1.821813e-09 7.5884702e-07 -3.5522158e-07 -3.9816e-07 -517.09019 0 851900 -517.09019 -517.09019 -1.0935262e-08 2.3512122e-09 -3.0327876e-08 -4.8291224e-09 -517.09019 0 852000 -517.09019 -517.09019 -1.8000839e-08 -1.1001825e-08 -7.5826362e-09 -3.5418057e-08 -517.09019 0 Loop time of 0.354342 on 1 procs for 802 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 = -517.0883349 -517.0901948 -517.0901948 Force two-norm initial, final = 0.811771 3.03537e-11 Force max component initial, final = 0.56401 2.80859e-11 Final line search alpha, max atom move = 1 2.80859e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28398 | 0.28398 | 0.28398 | 0.0 | 80.14 Neigh | 0.015958 | 0.015958 | 0.015958 | 0.0 | 4.50 Comm | 0.013683 | 0.013683 | 0.013683 | 0.0 | 3.86 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.17 Other | | 0.04002 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 852000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852000 -517.13682 -517.13682 -256.00154 328.2445 -660.00151 -436.2476 -517.13682 0 852100 -517.13756 -517.13756 -12.097006 11.016549 -35.664933 -11.642635 -517.13756 0 852200 -517.13757 -517.13757 0.04765517 0.05465526 -0.053538316 0.14184857 -517.13757 0 852300 -517.13757 -517.13757 -0.11919969 -0.15146979 -0.095651767 -0.11047751 -517.13757 0 852400 -517.13757 -517.13757 -0.0003144923 -0.00088874846 -0.00055282312 0.00049809468 -517.13757 0 852500 -517.13757 -517.13757 -3.5482696e-05 4.0495803e-05 -1.3426494e-05 -0.0001335174 -517.13757 0 852513 -517.13757 -517.13757 5.2965292e-06 3.5403836e-05 -6.4616671e-05 4.5102422e-05 -517.13757 0 Loop time of 0.232924 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 = -517.136821827 -517.137570234 -517.137570234 Force two-norm initial, final = 0.689232 8.56278e-08 Force max component initial, final = 0.523256 5.12333e-08 Final line search alpha, max atom move = 1 5.12333e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19141 | 0.19141 | 0.19141 | 0.0 | 82.18 Neigh | 0.0066447 | 0.0066447 | 0.0066447 | 0.0 | 2.85 Comm | 0.008548 | 0.008548 | 0.008548 | 0.0 | 3.67 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.17 Other | | 0.02586 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9444 ave 9444 max 9444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9444 Ave neighs/atom = 81.4138 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 : 852513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852513 -517.14697 -517.14697 -99.152557 466.64155 -651.0558 -113.04342 -517.14697 0 852600 -517.14713 -517.14713 0.87256533 0.25064733 -1.9661108 4.3331595 -517.14713 0 852700 -517.14713 -517.14713 0.024261669 0.027040105 0.078968102 -0.0332232 -517.14713 0 852800 -517.14713 -517.14713 -0.0067540831 -0.0035661231 -0.015131631 -0.001564495 -517.14713 0 852900 -517.14713 -517.14713 3.019569e-05 -0.00023830404 2.1440774e-05 0.00030745033 -517.14713 0 853000 -517.14713 -517.14713 -4.5461616e-08 2.2357794e-08 2.0478625e-07 -3.6352889e-07 -517.14713 0 853045 -517.14713 -517.14713 2.2689898e-08 2.3207288e-08 7.8169846e-09 3.7045423e-08 -517.14713 0 Loop time of 0.234496 on 1 procs for 532 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 = -517.146971937 -517.147133571 -517.147133571 Force two-norm initial, final = 0.641996 3.60348e-11 Force max component initial, final = 0.516087 2.93648e-11 Final line search alpha, max atom move = 1 2.93648e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19631 | 0.19631 | 0.19631 | 0.0 | 83.71 Neigh | 0.0028038 | 0.0028038 | 0.0028038 | 0.0 | 1.20 Comm | 0.0084145 | 0.0084145 | 0.0084145 | 0.0 | 3.59 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.17 Other | | 0.02651 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 853045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853045 -517.1114 -517.1114 246.73711 877.71272 -504.12368 366.62228 -517.1114 0 853100 -517.11201 -517.11201 -15.263585 17.898454 -47.473339 -16.215871 -517.11201 0 853200 -517.11203 -517.11203 0.10118302 -0.33423981 0.20867096 0.42911791 -517.11203 0 853300 -517.11203 -517.11203 -0.24188231 -0.09159941 -0.47196436 -0.16208316 -517.11203 0 853400 -517.11203 -517.11203 0.0084449966 0.0094165039 0.008170246 0.00774824 -517.11203 0 853500 -517.11203 -517.11203 -5.3054416e-06 -5.598459e-06 -5.515766e-06 -4.8020998e-06 -517.11203 0 853594 -517.11203 -517.11203 2.4424677e-08 5.0959203e-08 3.4486206e-09 1.8866208e-08 -517.11203 0 Loop time of 0.245845 on 1 procs for 549 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 = -517.111397117 -517.112031425 -517.112031425 Force two-norm initial, final = 0.859033 4.40547e-11 Force max component initial, final = 0.695718 4.03847e-11 Final line search alpha, max atom move = 1 4.03847e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20152 | 0.20152 | 0.20152 | 0.0 | 81.97 Neigh | 0.0074308 | 0.0074308 | 0.0074308 | 0.0 | 3.02 Comm | 0.0091536 | 0.0091536 | 0.0091536 | 0.0 | 3.72 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.17 Other | | 0.02726 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 853594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853594 -517.03177 -517.03177 405.65079 892.37463 -401.97756 726.5553 -517.03177 0 853600 -517.03313 -517.03313 73.494567 328.06732 -338.85703 231.27342 -517.03313 0 853700 -517.03377 -517.03377 0.80815393 -0.00036201192 7.9275967 -5.5027729 -517.03377 0 853800 -517.03378 -517.03378 0.28776861 -0.32684227 1.9921518 -0.80200364 -517.03378 0 853900 -517.03378 -517.03378 0.019963225 -0.010334371 0.0067298727 0.063494172 -517.03378 0 854000 -517.03378 -517.03378 -0.00049009299 0.0043170184 -0.0018610776 -0.0039262197 -517.03378 0 854100 -517.03378 -517.03378 0.00015790288 3.2858413e-06 0.00025882993 0.00021159287 -517.03378 0 854200 -517.03378 -517.03378 2.436293e-05 1.912568e-05 2.7246097e-05 2.6717012e-05 -517.03378 0 854254 -517.03378 -517.03378 4.2755573e-06 4.8585415e-06 6.0841853e-05 -5.2873723e-05 -517.03378 0 Loop time of 0.294682 on 1 procs for 660 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 = -517.031766421 -517.033779669 -517.033779669 Force two-norm initial, final = 0.986096 6.46726e-08 Force max component initial, final = 0.707439 4.82586e-08 Final line search alpha, max atom move = 1 4.82586e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23147 | 0.23147 | 0.23147 | 0.0 | 78.55 Neigh | 0.017305 | 0.017305 | 0.017305 | 0.0 | 5.87 Comm | 0.012013 | 0.012013 | 0.012013 | 0.0 | 4.08 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.04 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.17 Other | | 0.03329 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854254 -516.92012 -516.92012 400.46869 575.39493 -334.73988 960.75103 -516.92012 0 854300 -516.92341 -516.92341 -5.6806939 9.7744135 -39.2512 12.434704 -516.92341 0 854400 -516.92363 -516.92363 7.3868755 10.712941 1.3835729 10.064113 -516.92363 0 854500 -516.92364 -516.92364 -0.015089243 -0.61379 0.34126107 0.2272612 -516.92364 0 854600 -516.92364 -516.92364 -0.25189541 0.019173212 -0.44654442 -0.32831502 -516.92364 0 854700 -516.92364 -516.92364 0.032143548 0.039600573 -0.061826598 0.11865667 -516.92364 0 854800 -516.92364 -516.92364 0.0001927723 -1.3013136e-06 0.00056824097 1.1377235e-05 -516.92364 0 854900 -516.92364 -516.92364 7.0886872e-05 2.4561221e-05 9.5815815e-05 9.2283579e-05 -516.92364 0 855000 -516.92364 -516.92364 -3.5507018e-08 -1.0255357e-06 7.6220192e-07 1.5681271e-07 -516.92364 0 855084 -516.92364 -516.92364 9.1465759e-09 4.0459628e-08 -4.1276175e-08 2.8256275e-08 -516.92364 0 Loop time of 0.370345 on 1 procs for 830 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 = -516.92011738 -516.923635967 -516.923635967 Force two-norm initial, final = 0.962795 5.20553e-11 Force max component initial, final = 0.761834 3.27471e-11 Final line search alpha, max atom move = 1 3.27471e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29633 | 0.29633 | 0.29633 | 0.0 | 80.02 Neigh | 0.015092 | 0.015092 | 0.015092 | 0.0 | 4.08 Comm | 0.014799 | 0.014799 | 0.014799 | 0.0 | 4.00 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.17 Other | | 0.04335 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855084 -516.79501 -516.79501 425.0062 335.82712 -246.749 1185.9405 -516.79501 0 855100 -516.7998 -516.7998 -154.4653 75.390119 -131.62554 -407.16048 -516.7998 0 855200 -516.80066 -516.80066 -7.7547402 -15.275114 9.8572327 -17.846339 -516.80066 0 855300 -516.8007 -516.8007 2.2588291 2.7222197 4.1208326 -0.066565029 -516.8007 0 855400 -516.8007 -516.8007 -0.41558631 -2.4364789 0.76063493 0.42908501 -516.8007 0 855500 -516.8007 -516.8007 -0.037715017 -0.054526015 -0.097683332 0.039064295 -516.8007 0 855600 -516.8007 -516.8007 -0.32103861 -0.41063951 -0.23095562 -0.3215207 -516.8007 0 855700 -516.8007 -516.8007 -0.0163202 -0.047383524 -0.047936904 0.046359827 -516.8007 0 855800 -516.8007 -516.8007 -0.0002335788 -0.0016812199 -0.0012639742 0.0022444577 -516.8007 0 855900 -516.8007 -516.8007 2.4802847e-06 -8.4922633e-05 -5.2158737e-05 0.00014452222 -516.8007 0 856000 -516.8007 -516.8007 -4.2867659e-09 -6.8034941e-09 -1.1321657e-08 5.2648533e-09 -516.8007 0 856100 -516.8007 -516.8007 1.9439497e-08 1.5372706e-08 2.6690658e-08 1.6255128e-08 -516.8007 0 856133 -516.8007 -516.8007 -9.9672818e-09 -6.4971023e-09 -1.6297695e-08 -7.1070475e-09 -516.8007 0 Loop time of 0.470898 on 1 procs for 1049 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.795009972 -516.800696369 -516.800696369 Force two-norm initial, final = 1.04836 1.60856e-11 Force max component initial, final = 0.940669 1.2934e-11 Final line search alpha, max atom move = 1 1.2934e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37311 | 0.37311 | 0.37311 | 0.0 | 79.23 Neigh | 0.023085 | 0.023085 | 0.023085 | 0.0 | 4.90 Comm | 0.01917 | 0.01917 | 0.01917 | 0.0 | 4.07 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.17 Other | | 0.05457 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 856133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856133 -516.67704 -516.67704 352.22751 -65.68561 -157.47157 1279.8397 -516.67704 0 856200 -516.684 -516.684 25.650461 46.984583 -5.0941461 35.060948 -516.684 0 856300 -516.68413 -516.68413 3.3890348 0.049061181 -3.6399796 13.758023 -516.68413 0 856400 -516.68413 -516.68413 -0.83733936 -1.3073201 -2.7181351 1.5134371 -516.68413 0 856500 -516.68413 -516.68413 -0.55640549 -0.90223532 0.24003032 -1.0070115 -516.68413 0 856600 -516.68413 -516.68413 0.012608755 0.048004474 -0.041085691 0.030907484 -516.68413 0 856668 -516.68413 -516.68413 0.0073735769 0.015514342 0.028718326 -0.022111937 -516.68413 0 Loop time of 0.246446 on 1 procs for 535 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 = -516.677036019 -516.684127559 -516.684127559 Force two-norm initial, final = 1.08403 3.1835e-05 Force max component initial, final = 1.01552 2.27976e-05 Final line search alpha, max atom move = 1 2.27976e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18846 | 0.18846 | 0.18846 | 0.0 | 76.47 Neigh | 0.020337 | 0.020337 | 0.020337 | 0.0 | 8.25 Comm | 0.010234 | 0.010234 | 0.010234 | 0.0 | 4.15 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.03 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.16 Other | | 0.02695 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 856668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856668 -516.57853 -516.57853 223.68812 -538.83439 -73.761083 1283.6598 -516.57853 0 856700 -516.5859 -516.5859 2.982653 -4.233039 -4.3809817 17.56198 -516.5859 0 856800 -516.58657 -516.58657 0.88758389 -2.0050024 1.7913383 2.8764157 -516.58657 0 856900 -516.58658 -516.58658 -1.1311786 -0.24447545 -3.1692801 0.020219654 -516.58658 0 857000 -516.58658 -516.58658 -0.066097884 -0.14552463 -0.068068921 0.015299897 -516.58658 0 857100 -516.58658 -516.58658 -0.0060408757 0.022855549 -0.031150667 -0.0098275091 -516.58658 0 857200 -516.58658 -516.58658 -0.00048067585 -0.00062072501 -0.0003526306 -0.00046867193 -516.58658 0 857231 -516.58658 -516.58658 3.3262654e-05 7.6314435e-05 -4.771774e-06 2.82453e-05 -516.58658 0 Loop time of 0.256316 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 = -516.578525188 -516.586576807 -516.586576807 Force two-norm initial, final = 1.1649 1.00718e-07 Force max component initial, final = 1.01894 6.0609e-08 Final line search alpha, max atom move = 1 6.0609e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20192 | 0.20192 | 0.20192 | 0.0 | 78.78 Neigh | 0.014209 | 0.014209 | 0.014209 | 0.0 | 5.54 Comm | 0.010183 | 0.010183 | 0.010183 | 0.0 | 3.97 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.04 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.16 Other | | 0.02949 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 857231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857231 -516.51212 -516.51212 166.90845 -846.42353 9.8564526 1337.2924 -516.51212 0 857300 -516.52168 -516.52168 6.2159019 -0.53217955 8.5284401 10.651445 -516.52168 0 857400 -516.52191 -516.52191 1.9225365 1.5640073 2.5600913 1.6435108 -516.52191 0 857500 -516.52192 -516.52192 1.6864211 -0.57596481 2.4482962 3.1869319 -516.52192 0 857600 -516.52192 -516.52192 1.5292509 1.6961886 -0.4646929 3.3562569 -516.52192 0 857650 -516.52192 -516.52192 0.23612905 0.23996699 0.37466381 0.093756341 -516.52192 0 Loop time of 0.210919 on 1 procs for 419 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.512119092 -516.521921398 -516.521921398 Force two-norm initial, final = 1.31151 0.00041602 Force max component initial, final = 1.06192 0.000297627 Final line search alpha, max atom move = 1 0.000297627 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1499 | 0.1499 | 0.1499 | 0.0 | 71.07 Neigh | 0.030277 | 0.030277 | 0.030277 | 0.0 | 14.35 Comm | 0.0092378 | 0.0092378 | 0.0092378 | 0.0 | 4.38 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.15 Other | | 0.02112 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 125 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857650 -516.48582 -516.48582 43.710959 -1072.9232 -16.387836 1220.4439 -516.48582 0 857700 -516.49365 -516.49365 -77.71629 -19.154239 -5.9948309 -207.9998 -516.49365 0 857800 -516.49408 -516.49408 7.6374039 11.267301 5.4136495 6.2312611 -516.49408 0 857900 -516.49408 -516.49408 0.033901273 -0.14042563 0.083366018 0.15876343 -516.49408 0 858000 -516.49408 -516.49408 -0.093260111 -0.17276657 -0.16955429 0.062540523 -516.49408 0 858100 -516.49408 -516.49408 -0.00015837646 -0.0025377892 -0.0024235504 0.0044862103 -516.49408 0 858200 -516.49408 -516.49408 -0.00014892187 -0.00014799438 -0.0001576435 -0.00014112773 -516.49408 0 858300 -516.49408 -516.49408 -2.208599e-06 -4.6470735e-07 -2.3524259e-06 -3.8086637e-06 -516.49408 0 858400 -516.49408 -516.49408 -9.6676541e-10 1.2340999e-08 4.7766552e-09 -2.001795e-08 -516.49408 0 858448 -516.49408 -516.49408 -1.154229e-08 -8.0594794e-09 -1.3826716e-08 -1.2740674e-08 -516.49408 0 Loop time of 0.369899 on 1 procs for 798 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 = -516.485820427 -516.494083553 -516.494083553 Force two-norm initial, final = 1.33032 1.79588e-11 Force max component initial, final = 0.969599 1.09884e-11 Final line search alpha, max atom move = 1 1.09884e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29655 | 0.29655 | 0.29655 | 0.0 | 80.17 Neigh | 0.019275 | 0.019275 | 0.019275 | 0.0 | 5.21 Comm | 0.013884 | 0.013884 | 0.013884 | 0.0 | 3.75 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.16 Other | | 0.03946 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858448 -516.50479 -516.50479 -6.676069 -34.45353 176.03505 -161.60972 -516.50479 0 858500 -516.50493 -516.50493 -5.6801497 1.0420405 -10.853086 -7.2294038 -516.50493 0 858600 -516.50494 -516.50494 -1.4014539 -1.0131043 -1.5839458 -1.6073114 -516.50494 0 858700 -516.50494 -516.50494 -0.47783932 0.024524968 -0.51124811 -0.94679483 -516.50494 0 858800 -516.50494 -516.50494 0.046533414 0.099690302 0.11639168 -0.076481739 -516.50494 0 858900 -516.50494 -516.50494 0.036146648 0.05318336 0.059518406 -0.0042618227 -516.50494 0 859000 -516.50494 -516.50494 0.014632869 0.025966172 0.00618831 0.011744124 -516.50494 0 859100 -516.50494 -516.50494 0.0002662332 -0.00035967344 0.00014821818 0.0010101548 -516.50494 0 859200 -516.50494 -516.50494 9.4848785e-07 -9.4715696e-06 -1.7747262e-05 3.0064295e-05 -516.50494 0 859300 -516.50494 -516.50494 -3.8294462e-09 1.4816677e-08 -1.2212832e-08 -1.4092184e-08 -516.50494 0 859352 -516.50494 -516.50494 5.7264077e-10 -2.0279872e-09 -3.230758e-10 4.0689853e-09 -516.50494 0 Loop time of 0.415574 on 1 procs for 904 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.504789967 -516.504935924 -516.504935924 Force two-norm initial, final = 0.196258 1.07556e-11 Force max component initial, final = 0.139913 3.23414e-12 Final line search alpha, max atom move = 1 3.23414e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34452 | 0.34452 | 0.34452 | 0.0 | 82.90 Neigh | 0.010752 | 0.010752 | 0.010752 | 0.0 | 2.59 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 3.59 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.15 Other | | 0.04463 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 859352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859352 -516.49874 -516.49874 33.504525 -801.98894 -105.9013 1008.4038 -516.49874 0 859400 -516.50289 -516.50289 -17.660829 -55.580217 8.7986031 -6.2008715 -516.50289 0 859500 -516.50329 -516.50329 -1.2034631 0.61514254 -6.270264 2.0447323 -516.50329 0 859600 -516.5033 -516.5033 -1.2800745 -1.2346127 -1.4047608 -1.2008499 -516.5033 0 859700 -516.5033 -516.5033 -0.084819881 -0.19428602 -0.022613719 -0.037559904 -516.5033 0 859800 -516.5033 -516.5033 0.039853594 0.057364322 0.056711093 0.0054853672 -516.5033 0 859875 -516.5033 -516.5033 0.00028704926 -0.0041246974 -0.00074566639 0.0057315116 -516.5033 0 Loop time of 0.256605 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.498735036 -516.503302116 -516.503302116 Force two-norm initial, final = 1.05964 1.13598e-05 Force max component initial, final = 0.801437 4.55419e-06 Final line search alpha, max atom move = 1 4.55419e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19653 | 0.19653 | 0.19653 | 0.0 | 76.59 Neigh | 0.023454 | 0.023454 | 0.023454 | 0.0 | 9.14 Comm | 0.010113 | 0.010113 | 0.010113 | 0.0 | 3.94 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.15 Other | | 0.02606 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859875 -516.52291 -516.52291 -102.98048 -683.05396 -205.65385 579.76639 -516.52291 0 859900 -516.5241 -516.5241 -15.170785 72.273929 -61.130958 -56.655325 -516.5241 0 860000 -516.52423 -516.52423 9.5721565 9.8201527 13.905926 4.990391 -516.52423 0 860100 -516.52423 -516.52423 -0.003327124 -0.099356333 -0.57802236 0.66739732 -516.52423 0 860200 -516.52423 -516.52423 -0.48433419 -0.18875465 -0.90886963 -0.35537829 -516.52423 0 860300 -516.52423 -516.52423 0.19272937 0.2407026 0.1699731 0.16751241 -516.52423 0 860400 -516.52423 -516.52423 -0.055340936 -0.066500846 -0.043856644 -0.055665318 -516.52423 0 860500 -516.52423 -516.52423 -2.3592533e-05 0.0003977442 -0.00027297959 -0.0001955422 -516.52423 0 860600 -516.52423 -516.52423 9.6966677e-06 3.5802833e-06 1.5851598e-05 9.6581217e-06 -516.52423 0 860700 -516.52423 -516.52423 1.1265169e-07 4.3429083e-08 1.595579e-07 1.349681e-07 -516.52423 0 860718 -516.52423 -516.52423 -1.3980585e-08 -3.5167392e-08 7.0999877e-09 -1.387435e-08 -516.52423 0 Loop time of 0.395747 on 1 procs for 843 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.522912733 -516.524228629 -516.524228629 Force two-norm initial, final = 0.74612 3.36861e-11 Force max component initial, final = 0.542995 2.79631e-11 Final line search alpha, max atom move = 1 2.79631e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32153 | 0.32153 | 0.32153 | 0.0 | 81.25 Neigh | 0.015752 | 0.015752 | 0.015752 | 0.0 | 3.98 Comm | 0.01475 | 0.01475 | 0.01475 | 0.0 | 3.73 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.15 Other | | 0.04299 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860718 -516.55508 -516.55508 -232.01452 -658.70579 -266.68533 229.34756 -516.55508 0 860800 -516.55533 -516.55533 -2.7153796 -6.084876 -4.2950249 2.2337623 -516.55533 0 860900 -516.55533 -516.55533 -1.251482 0.6731968 -1.7261343 -2.7015084 -516.55533 0 860967 -516.55533 -516.55533 0.080874579 0.061354338 0.10322357 0.078045824 -516.55533 0 Loop time of 0.114595 on 1 procs for 249 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 = -516.555082492 -516.555329159 -516.555329159 Force two-norm initial, final = 0.597026 0.00013362 Force max component initial, final = 0.523653 8.20537e-05 Final line search alpha, max atom move = 1 8.20537e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092748 | 0.092748 | 0.092748 | 0.0 | 80.94 Neigh | 0.0043914 | 0.0043914 | 0.0043914 | 0.0 | 3.83 Comm | 0.0043697 | 0.0043697 | 0.0043697 | 0.0 | 3.81 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.15 Other | | 0.01289 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 860967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860967 -516.58853 -516.58853 -244.25219 -573.44028 -246.26051 86.94422 -516.58853 0 861000 -516.5886 -516.5886 -22.246291 -29.880014 -16.425985 -20.432874 -516.5886 0 861100 -516.5886 -516.5886 0.26675375 0.3794647 -0.15331615 0.57411271 -516.5886 0 861200 -516.5886 -516.5886 0.068260259 0.054706434 0.15321015 -0.0031358021 -516.5886 0 861300 -516.5886 -516.5886 -0.00054116702 0.0013298576 -0.0069908349 0.0040374762 -516.5886 0 861400 -516.5886 -516.5886 6.0035147e-06 2.7049041e-05 3.9228602e-06 -1.2961357e-05 -516.5886 0 861500 -516.5886 -516.5886 -5.7635513e-09 5.2384418e-09 -3.1533832e-08 9.0047367e-09 -516.5886 0 861586 -516.5886 -516.5886 -1.1510263e-08 -1.9414935e-08 -9.1480566e-09 -5.9677962e-09 -516.5886 0 Loop time of 0.308506 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.588529824 -516.588603509 -516.588603509 Force two-norm initial, final = 0.501644 1.81846e-11 Force max component initial, final = 0.455823 1.54336e-11 Final line search alpha, max atom move = 1 1.54336e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25504 | 0.25504 | 0.25504 | 0.0 | 82.67 Neigh | 0.0023561 | 0.0023561 | 0.0023561 | 0.0 | 0.76 Comm | 0.011732 | 0.011732 | 0.011732 | 0.0 | 3.80 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.18 Other | | 0.03872 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 861586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861586 -516.61879 -516.61879 -257.71325 -511.4034 -215.44762 -46.288718 -516.61879 0 861600 -516.61883 -516.61883 -2.0064587 -0.13160558 -3.9939951 -1.8937756 -516.61883 0 861700 -516.61883 -516.61883 -0.90014543 -0.83750132 -0.9213591 -0.94157588 -516.61883 0 861800 -516.61883 -516.61883 -0.2757451 -0.22249248 -0.29055664 -0.31418617 -516.61883 0 861900 -516.61883 -516.61883 -0.057267122 -0.035719743 -0.0095287887 -0.12655284 -516.61883 0 861978 -516.61883 -516.61883 -3.1179473e-05 0.00011059043 -6.7073138e-05 -0.00013705571 -516.61883 0 Loop time of 0.195503 on 1 procs for 392 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 = -516.618794685 -516.618829798 -516.618829798 Force two-norm initial, final = 0.442633 7.49343e-07 Force max component initial, final = 0.406461 1.44993e-07 Final line search alpha, max atom move = 1 1.44993e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1616 | 0.1616 | 0.1616 | 0.0 | 82.66 Neigh | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 0.76 Comm | 0.0074294 | 0.0074294 | 0.0074294 | 0.0 | 3.80 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.04 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.19 Other | | 0.02455 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 861978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861978 -516.6408 -516.6408 -253.39121 -444.27901 -177.68635 -138.20827 -516.6408 0 862000 -516.64086 -516.64086 -13.529141 -47.796852 3.2161933 3.9932354 -516.64086 0 862100 -516.64087 -516.64087 0.20076165 0.32779622 0.044759143 0.22972959 -516.64087 0 862200 -516.64087 -516.64087 0.26741731 0.26590828 0.097879209 0.43846443 -516.64087 0 862300 -516.64087 -516.64087 0.042874623 0.0065681986 0.067874595 0.054181074 -516.64087 0 862400 -516.64087 -516.64087 -0.093606273 -0.099533227 -0.13866693 -0.042618662 -516.64087 0 862421 -516.64087 -516.64087 5.4420416e-05 0.007925655 0.0021623697 -0.0099247635 -516.64087 0 Loop time of 0.201447 on 1 procs for 443 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 = -516.640804458 -516.64086899 -516.64086899 Force two-norm initial, final = 0.396914 1.19657e-05 Force max component initial, final = 0.353063 7.88598e-06 Final line search alpha, max atom move = 1 7.88598e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16495 | 0.16495 | 0.16495 | 0.0 | 81.88 Neigh | 0.0045571 | 0.0045571 | 0.0045571 | 0.0 | 2.26 Comm | 0.0077319 | 0.0077319 | 0.0077319 | 0.0 | 3.84 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.04 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.18 Other | | 0.02378 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 862421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862421 -516.65326 -516.65326 -141.15294 -257.64235 -102.32022 -63.496256 -516.65326 0 862500 -516.65328 -516.65328 0.48772086 1.1402316 0.51617768 -0.1932467 -516.65328 0 862600 -516.65328 -516.65328 0.011430628 -0.033219832 0.0042776658 0.063234049 -516.65328 0 862680 -516.65328 -516.65328 0.0060981391 0.020209285 0.02429687 -0.026211737 -516.65328 0 Loop time of 0.120723 on 1 procs for 259 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 = -516.653264072 -516.653280111 -516.653280111 Force two-norm initial, final = 0.226349 3.27761e-05 Force max component initial, final = 0.204717 2.08256e-05 Final line search alpha, max atom move = 1 2.08256e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099588 | 0.099588 | 0.099588 | 0.0 | 82.49 Neigh | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 1.61 Comm | 0.0044844 | 0.0044844 | 0.0044844 | 0.0 | 3.71 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.02 Modify | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.19 Other | | 0.01446 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862680 -516.65694 -516.65694 -35.685613 -70.305996 -28.728547 -8.0222954 -516.65694 0 862700 -516.65694 -516.65694 -0.25384528 0.917791 -0.72927685 -0.95004998 -516.65694 0 862800 -516.65694 -516.65694 -0.0018368016 0.063627797 -0.0010923268 -0.068045875 -516.65694 0 862900 -516.65694 -516.65694 0.0011406298 0.0035863362 0.0043007766 -0.0044652234 -516.65694 0 862924 -516.65694 -516.65694 -0.00096891953 0.00371192 0.0085903566 -0.015209035 -516.65694 0 Loop time of 0.111469 on 1 procs for 244 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 = -516.656939813 -516.656940503 -516.656940503 Force two-norm initial, final = 0.0606904 1.47032e-05 Force max component initial, final = 0.0558595 1.20836e-05 Final line search alpha, max atom move = 1 1.20836e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093009 | 0.093009 | 0.093009 | 0.0 | 83.44 Neigh | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.60 Comm | 0.0041089 | 0.0041089 | 0.0041089 | 0.0 | 3.69 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.04 Modify | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.18 Other | | 0.01344 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 862924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862924 -516.65216 -516.65216 47.64673 93.021235 37.866697 12.052259 -516.65216 0 863000 -516.65216 -516.65216 0.049403288 0.10133812 0.40970531 -0.36283356 -516.65216 0 863100 -516.65216 -516.65216 0.010054148 -0.082500307 0.049616643 0.063046109 -516.65216 0 863200 -516.65216 -516.65216 0.015081397 0.044741433 -0.006029936 0.0065326939 -516.65216 0 863300 -516.65216 -516.65216 0.014411543 0.0073126738 0.021868663 0.014053291 -516.65216 0 863400 -516.65216 -516.65216 3.2375834e-07 9.8537327e-06 3.0365365e-06 -1.1918994e-05 -516.65216 0 863500 -516.65216 -516.65216 3.5657892e-09 -1.4551426e-08 -7.0239483e-10 2.5951188e-08 -516.65216 0 863542 -516.65216 -516.65216 5.5661923e-09 1.2745608e-08 3.9298951e-09 2.3073354e-11 -516.65216 0 Loop time of 0.273387 on 1 procs for 618 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 = -516.652159323 -516.652160593 -516.652160593 Force two-norm initial, final = 0.0803907 1.97321e-11 Force max component initial, final = 0.0739059 1.01264e-11 Final line search alpha, max atom move = 1 1.01264e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22947 | 0.22947 | 0.22947 | 0.0 | 83.94 Neigh | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.18 Comm | 0.0099583 | 0.0099583 | 0.0099583 | 0.0 | 3.64 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.21 Other | | 0.03281 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 863542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863542 -516.6385 -516.6385 156.70616 283.92981 112.61649 73.572181 -516.6385 0 863600 -516.63852 -516.63852 0.48182637 -1.580958 3.2998761 -0.27343895 -516.63852 0 863700 -516.63852 -516.63852 0.0047537896 0.13303104 -0.033151644 -0.085618023 -516.63852 0 863773 -516.63852 -516.63852 0.00032475469 -0.0036922771 -0.0015640995 0.0062306406 -516.63852 0 Loop time of 0.110894 on 1 procs for 231 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 = -516.638499359 -516.638520026 -516.638520026 Force two-norm initial, final = 0.250093 5.95276e-06 Force max component initial, final = 0.225589 4.95085e-06 Final line search alpha, max atom move = 1 4.95085e-06 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091537 | 0.091537 | 0.091537 | 0.0 | 82.54 Neigh | 0.0014527 | 0.0014527 | 0.0014527 | 0.0 | 1.31 Comm | 0.0041518 | 0.0041518 | 0.0041518 | 0.0 | 3.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.03 Modify | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.17 Other | | 0.01353 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 863773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863773 -516.61513 -516.61513 260.09503 459.99402 185.03169 135.25939 -516.61513 0 863800 -516.61519 -516.61519 -24.614349 -12.883762 -25.865715 -35.093569 -516.61519 0 863900 -516.61519 -516.61519 -0.29853632 -0.33464008 -0.4594392 -0.10152967 -516.61519 0 864000 -516.61519 -516.61519 -0.12802849 -0.14694949 -0.10052346 -0.13661251 -516.61519 0 864100 -516.61519 -516.61519 -0.030469345 -0.17442416 -0.017091461 0.10010759 -516.61519 0 864200 -516.61519 -516.61519 0.00031903238 -0.016743599 0.027354814 -0.0096541172 -516.61519 0 864300 -516.61519 -516.61519 -4.0335703e-05 0.00014335552 -0.00018002711 -8.433552e-05 -516.61519 0 864400 -516.61519 -516.61519 -1.2991256e-06 -1.7987765e-06 -6.030955e-07 -1.4955048e-06 -516.61519 0 864489 -516.61519 -516.61519 2.8569123e-09 1.8639086e-09 1.416078e-08 -7.4539523e-09 -516.61519 0 Loop time of 0.322129 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 = -516.615126612 -516.615192105 -516.615192105 Force two-norm initial, final = 0.409385 3.25395e-11 Force max component initial, final = 0.365507 1.12535e-11 Final line search alpha, max atom move = 1 1.12535e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26636 | 0.26636 | 0.26636 | 0.0 | 82.69 Neigh | 0.0044887 | 0.0044887 | 0.0044887 | 0.0 | 1.39 Comm | 0.012218 | 0.012218 | 0.012218 | 0.0 | 3.79 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.04 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.19 Other | | 0.03833 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864489 -516.58422 -516.58422 252.89046 515.12143 218.70407 24.845875 -516.58422 0 864500 -516.58425 -516.58425 -0.9625583 0.70371172 2.3158915 -5.9072781 -516.58425 0 864583 -516.58425 -516.58425 0.18241076 0.29538856 0.043925366 0.20791837 -516.58425 0 Loop time of 0.0414991 on 1 procs for 94 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 = -516.584219461 -516.584253097 -516.584253097 Force two-norm initial, final = 0.44518 0.000321369 Force max component initial, final = 0.409369 0.000234741 Final line search alpha, max atom move = 1 0.000234741 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034706 | 0.034706 | 0.034706 | 0.0 | 83.63 Neigh | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 1.19 Comm | 0.001508 | 0.001508 | 0.001508 | 0.0 | 3.63 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.03 Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.18 Other | | 0.004707 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 864583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864583 -516.55087 -516.55087 248.51548 587.41744 251.61311 -93.484111 -516.55087 0 864600 -516.55095 -516.55095 -22.461486 -17.340405 -2.9179803 -47.126072 -516.55095 0 864700 -516.55096 -516.55096 -0.19367125 -0.092119456 0.078593658 -0.56748795 -516.55096 0 864800 -516.55096 -516.55096 -0.0024667356 -0.0026813734 -0.0081455485 0.003426715 -516.55096 0 864900 -516.55096 -516.55096 -0.0002938431 -0.00084631579 0.0012917979 -0.0013270114 -516.55096 0 865000 -516.55096 -516.55096 -6.9612495e-07 -1.4726108e-06 3.4570061e-07 -9.6146471e-07 -516.55096 0 865100 -516.55096 -516.55096 9.2614113e-10 6.3988707e-09 3.3558276e-09 -6.9762749e-09 -516.55096 0 865127 -516.55096 -516.55096 4.9192233e-09 4.1597764e-09 4.0474555e-09 6.5504381e-09 -516.55096 0 Loop time of 0.236047 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.550872863 -516.550956414 -516.550956414 Force two-norm initial, final = 0.514174 8.04451e-12 Force max component initial, final = 0.466884 5.2074e-12 Final line search alpha, max atom move = 1 5.2074e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19566 | 0.19566 | 0.19566 | 0.0 | 82.89 Neigh | 0.0038714 | 0.0038714 | 0.0038714 | 0.0 | 1.64 Comm | 0.0088623 | 0.0088623 | 0.0088623 | 0.0 | 3.75 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.17 Other | | 0.02716 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 865127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865127 -516.52034 -516.52034 240.18211 677.50474 270.20958 -227.16799 -516.52034 0 865200 -516.52061 -516.52061 -12.862941 -5.981752 -20.318041 -12.289029 -516.52061 0 865300 -516.52061 -516.52061 0.1453546 0.07782325 0.14116304 0.21707751 -516.52061 0 865400 -516.52061 -516.52061 0.16409162 -0.1088993 0.19597389 0.40520029 -516.52061 0 865424 -516.52061 -516.52061 0.048320752 0.063789957 0.025840764 0.055331536 -516.52061 0 Loop time of 0.1479 on 1 procs for 297 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.520339542 -516.520614949 -516.520614949 Force two-norm initial, final = 0.610526 0.000100341 Force max component initial, final = 0.538552 5.07011e-05 Final line search alpha, max atom move = 1 5.07011e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11898 | 0.11898 | 0.11898 | 0.0 | 80.44 Neigh | 0.0057869 | 0.0057869 | 0.0057869 | 0.0 | 3.91 Comm | 0.005404 | 0.005404 | 0.005404 | 0.0 | 3.65 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.04 Modify | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.15 Other | | 0.01745 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 865424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865424 -516.50061 -516.50061 145.50432 729.65317 221.74259 -514.88281 -516.50061 0 865500 -516.5019 -516.5019 1.9336934 -1.1633564 0.80586292 6.1585736 -516.5019 0 865600 -516.50193 -516.50193 -0.4838665 -0.60911111 -0.21894836 -0.62354004 -516.50193 0 865700 -516.50193 -516.50193 0.012645636 0.03658763 -0.013645904 0.014995183 -516.50193 0 865800 -516.50193 -516.50193 -0.0029463511 -0.0028166606 -0.0061309175 0.00010852472 -516.50193 0 865873 -516.50193 -516.50193 -0.0057535011 -0.00074009154 -0.0012875668 -0.015232845 -516.50193 0 Loop time of 0.21608 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.50060954 -516.501925346 -516.501925346 Force two-norm initial, final = 0.743675 1.22569e-05 Force max component initial, final = 0.580058 1.21125e-05 Final line search alpha, max atom move = 1 1.21125e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17381 | 0.17381 | 0.17381 | 0.0 | 80.44 Neigh | 0.011758 | 0.011758 | 0.011758 | 0.0 | 5.44 Comm | 0.007833 | 0.007833 | 0.007833 | 0.0 | 3.63 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.14 Other | | 0.02232 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865873 -516.50319 -516.50319 38.046058 836.99897 137.56781 -860.42861 -516.50319 0 865900 -516.50685 -516.50685 100.78573 -27.935349 224.53749 105.75506 -516.50685 0 866000 -516.50742 -516.50742 -8.7861089 -0.12635288 4.4569454 -30.688919 -516.50742 0 866100 -516.50743 -516.50743 0.48965627 0.61758524 -0.022867293 0.87425086 -516.50743 0 866200 -516.50743 -516.50743 0.035325901 0.018502189 0.085065395 0.0024101178 -516.50743 0 866300 -516.50743 -516.50743 0.0015977062 0.014130446 -0.0074085431 -0.0019287845 -516.50743 0 866400 -516.50743 -516.50743 5.6181406e-06 6.4679769e-06 6.5631721e-06 3.8232729e-06 -516.50743 0 866500 -516.50743 -516.50743 1.2433713e-07 -5.8954449e-07 6.3880596e-07 3.2374993e-07 -516.50743 0 866600 -516.50743 -516.50743 5.9379365e-09 1.5776799e-08 6.2944947e-09 -4.2574843e-09 -516.50743 0 866605 -516.50743 -516.50743 1.2075478e-08 1.2249798e-08 9.9400349e-09 1.4036601e-08 -516.50743 0 Loop time of 0.340515 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.503189566 -516.50742951 -516.50742951 Force two-norm initial, final = 0.985372 1.93637e-11 Force max component initial, final = 0.683987 1.11607e-11 Final line search alpha, max atom move = 1 1.11607e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27563 | 0.27563 | 0.27563 | 0.0 | 80.95 Neigh | 0.015537 | 0.015537 | 0.015537 | 0.0 | 4.56 Comm | 0.012537 | 0.012537 | 0.012537 | 0.0 | 3.68 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.16 Other | | 0.03615 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 866605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866605 -516.5355 -516.5355 19.058382 1043.0022 62.04535 -1047.8724 -516.5355 0 866700 -516.54178 -516.54178 -18.452538 13.779271 -38.816926 -30.31996 -516.54178 0 866800 -516.54189 -516.54189 0.45025895 0.07125404 0.83508327 0.44443955 -516.54189 0 866900 -516.54189 -516.54189 4.4738128 1.101818 1.0590353 11.260585 -516.54189 0 867000 -516.54189 -516.54189 0.24003603 -0.0038241701 -0.0075882987 0.73152055 -516.54189 0 867100 -516.54189 -516.54189 0.056566112 0.037365933 0.0037305865 0.12860182 -516.54189 0 867200 -516.54189 -516.54189 0.15427508 0.29985151 0.012305513 0.15066822 -516.54189 0 867300 -516.54189 -516.54189 0.095896003 0.12501844 0.16807481 -0.0054052306 -516.54189 0 867400 -516.54189 -516.54189 -0.045057044 -0.23580368 0.12789285 -0.027260305 -516.54189 0 867466 -516.54189 -516.54189 5.6076579e-05 8.9117435e-05 -0.00058625927 0.00066537157 -516.54189 0 Loop time of 0.392451 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 = -516.535500448 -516.541892275 -516.541892275 Force two-norm initial, final = 1.2064 1.85713e-06 Force max component initial, final = 0.832768 5.28921e-07 Final line search alpha, max atom move = 1 5.28921e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31105 | 0.31105 | 0.31105 | 0.0 | 79.26 Neigh | 0.022754 | 0.022754 | 0.022754 | 0.0 | 5.80 Comm | 0.015042 | 0.015042 | 0.015042 | 0.0 | 3.83 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.16 Other | | 0.04287 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867466 -516.59792 -516.59792 -148.74831 778.51592 22.230685 -1246.9915 -516.59792 0 867500 -516.60589 -516.60589 -23.630395 -23.994565 -17.88517 -29.011449 -516.60589 0 867600 -516.6069 -516.6069 -0.34891203 -19.64381 -2.9753625 21.572437 -516.6069 0 867700 -516.60692 -516.60692 -6.2162593 -7.3105957 -7.7925719 -3.5456102 -516.60692 0 867800 -516.60692 -516.60692 0.062637159 0.10484789 -0.044835089 0.12789867 -516.60692 0 867900 -516.60692 -516.60692 0.26308333 0.21669457 0.32802308 0.24453233 -516.60692 0 868000 -516.60692 -516.60692 0.048303345 0.036206338 0.092481414 0.016222285 -516.60692 0 868100 -516.60692 -516.60692 0.019407096 0.019420328 -0.0090370444 0.047838004 -516.60692 0 868200 -516.60692 -516.60692 -0.00050053526 0.0046260161 -0.0016844735 -0.0044431484 -516.60692 0 868300 -516.60692 -516.60692 -3.6020485e-06 -2.9900155e-05 0.00012106998 -0.00010197597 -516.60692 0 868400 -516.60692 -516.60692 1.4237252e-07 6.5287064e-06 -2.1820916e-06 -3.9194972e-06 -516.60692 0 868500 -516.60692 -516.60692 -7.5715717e-08 -3.4973421e-08 -1.3632665e-07 -5.5847077e-08 -516.60692 0 868600 -516.60692 -516.60692 -1.3639702e-08 -1.9979936e-08 -1.4382374e-08 -6.5567947e-09 -516.60692 0 868630 -516.60692 -516.60692 7.9326223e-11 5.743624e-10 -2.7989198e-09 2.4625361e-09 -516.60692 0 Loop time of 0.511516 on 1 procs for 1164 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.597917581 -516.60691772 -516.60691772 Force two-norm initial, final = 1.21181 5.33833e-12 Force max component initial, final = 0.990676 2.22268e-12 Final line search alpha, max atom move = 1 2.22268e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41477 | 0.41477 | 0.41477 | 0.0 | 81.09 Neigh | 0.017311 | 0.017311 | 0.017311 | 0.0 | 3.38 Comm | 0.019698 | 0.019698 | 0.019698 | 0.0 | 3.85 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.17 Other | | 0.0587 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868630 -516.69392 -516.69392 -349.71352 370.29261 4.2955344 -1423.7287 -516.69392 0 868700 -516.70374 -516.70374 -264.07463 -252.24031 -354.07273 -185.91084 -516.70374 0 868800 -516.70407 -516.70407 3.7741394 17.580351 5.6236069 -11.88154 -516.70407 0 868900 -516.70407 -516.70407 -4.6613632 -5.6314416 -2.4571579 -5.8954899 -516.70407 0 869000 -516.70407 -516.70407 0.062463237 0.020693943 0.1215206 0.045175168 -516.70407 0 869100 -516.70407 -516.70407 -0.00082430715 -0.00078049354 -0.00089876962 -0.0007936583 -516.70407 0 869200 -516.70407 -516.70407 -4.6939521e-07 2.5839526e-05 -4.0606891e-06 -2.3187023e-05 -516.70407 0 869300 -516.70407 -516.70407 -2.0564975e-08 -3.0663427e-08 3.3908395e-09 -3.4422339e-08 -516.70407 0 869373 -516.70407 -516.70407 1.0379431e-08 1.0581967e-08 1.3435263e-08 7.1210623e-09 -516.70407 0 Loop time of 0.364461 on 1 procs for 743 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 = -516.693922961 -516.704072531 -516.704072531 Force two-norm initial, final = 1.22629 1.66863e-11 Force max component initial, final = 1.13053 1.06631e-11 Final line search alpha, max atom move = 1 1.06631e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.286 | 0.286 | 0.286 | 0.0 | 78.47 Neigh | 0.020913 | 0.020913 | 0.020913 | 0.0 | 5.74 Comm | 0.014724 | 0.014724 | 0.014724 | 0.0 | 4.04 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.16 Other | | 0.04213 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869373 -516.81274 -516.81274 -428.11974 -71.34629 118.71181 -1331.7247 -516.81274 0 869400 -516.81944 -516.81944 -45.332527 -23.646154 -3.0478403 -109.30359 -516.81944 0 869500 -516.82025 -516.82025 1.5783486 6.7857162 11.895433 -13.946103 -516.82025 0 869600 -516.82026 -516.82026 -6.1367406 4.9519507 -16.451698 -6.9104741 -516.82026 0 869700 -516.82026 -516.82026 -1.31018 -1.9835356 -3.8449384 1.8979341 -516.82026 0 869799 -516.82026 -516.82026 0.10640474 0.036598385 0.13710013 0.14551569 -516.82026 0 Loop time of 0.2133 on 1 procs for 426 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.812736201 -516.820257437 -516.820257437 Force two-norm initial, final = 1.11991 0.000251757 Force max component initial, final = 1.05693 0.0001155 Final line search alpha, max atom move = 1 0.0001155 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.157 | 0.157 | 0.157 | 0.0 | 73.61 Neigh | 0.024253 | 0.024253 | 0.024253 | 0.0 | 11.37 Comm | 0.0091879 | 0.0091879 | 0.0091879 | 0.0 | 4.31 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.15 Other | | 0.02246 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 869799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869799 -516.93462 -516.93462 -477.15814 -466.24239 239.03211 -1204.2641 -516.93462 0 869800 -516.93484 -516.93484 208.49683 160.93181 486.71945 -22.16077 -516.93484 0 869900 -516.93986 -516.93986 101.64036 50.703197 -29.866079 284.08396 -516.93986 0 870000 -516.93989 -516.93989 -0.73280952 -3.415285 -0.13896848 1.355825 -516.93989 0 870100 -516.93989 -516.93989 -0.38233369 -0.47517954 -0.2257713 -0.44605023 -516.93989 0 870200 -516.93989 -516.93989 0.021152529 0.025947191 0.024455417 0.013054978 -516.93989 0 870300 -516.93989 -516.93989 5.2799991e-05 -3.0893213e-05 0.00015815239 3.1140797e-05 -516.93989 0 870400 -516.93989 -516.93989 1.253696e-05 1.2176289e-05 1.5543768e-05 9.8908221e-06 -516.93989 0 870500 -516.93989 -516.93989 1.8353776e-08 1.5370875e-08 3.0240805e-08 9.4496473e-09 -516.93989 0 870514 -516.93989 -516.93989 -2.1776067e-08 -1.3789416e-07 7.089814e-08 1.6678206e-09 -516.93989 0 Loop time of 0.324251 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.934619915 -516.939892093 -516.939892093 Force two-norm initial, final = 1.08935 1.2349e-10 Force max component initial, final = 0.955383 1.09376e-10 Final line search alpha, max atom move = 1 1.09376e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25736 | 0.25736 | 0.25736 | 0.0 | 79.37 Neigh | 0.017587 | 0.017587 | 0.017587 | 0.0 | 5.42 Comm | 0.012901 | 0.012901 | 0.012901 | 0.0 | 3.98 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.16 Other | | 0.03577 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 870514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870514 -517.03956 -517.03956 -449.49706 -695.18977 321.81181 -975.11321 -517.03956 0 870600 -517.04267 -517.04267 6.1475131 -2.9626641 20.199411 1.2057925 -517.04267 0 870700 -517.04269 -517.04269 1.6728684 0.93963826 1.4636326 2.6153344 -517.04269 0 870800 -517.04269 -517.04269 -0.35280566 -0.021194789 -0.5510362 -0.48618598 -517.04269 0 870900 -517.04269 -517.04269 0.13004348 -0.047035835 -0.21107169 0.64823797 -517.04269 0 871000 -517.04269 -517.04269 0.0058485593 0.01035067 -0.011087045 0.018282053 -517.04269 0 871004 -517.04269 -517.04269 0.019207048 0.018947993 0.0032215836 0.035451567 -517.04269 0 Loop time of 0.23856 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 = -517.039559351 -517.042686985 -517.042686985 Force two-norm initial, final = 1.01561 4.51281e-05 Force max component initial, final = 0.773339 2.81163e-05 Final line search alpha, max atom move = 1 2.81163e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17706 | 0.17706 | 0.17706 | 0.0 | 74.22 Neigh | 0.026279 | 0.026279 | 0.026279 | 0.0 | 11.02 Comm | 0.010049 | 0.010049 | 0.010049 | 0.0 | 4.21 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.03 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.14 Other | | 0.02477 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871004 -517.10981 -517.10981 -405.22901 -868.09122 366.69096 -714.28676 -517.10981 0 871100 -517.11143 -517.11143 13.199173 -13.872676 5.331303 48.138892 -517.11143 0 871200 -517.11144 -517.11144 -0.93634732 -1.649864 -0.91716501 -0.24201294 -517.11144 0 871300 -517.11145 -517.11145 0.31383289 0.4900046 0.22031069 0.23118339 -517.11145 0 871400 -517.11145 -517.11145 -9.4442997e-05 -0.00039462445 0.00018105397 -6.9758503e-05 -517.11145 0 871500 -517.11145 -517.11145 -9.9193249e-07 -7.9467936e-07 1.3156415e-06 -3.4967596e-06 -517.11145 0 871600 -517.11145 -517.11145 -1.4043915e-08 6.3795006e-08 -7.092962e-08 -3.4997131e-08 -517.11145 0 871617 -517.11145 -517.11145 -6.6278386e-09 -1.5897789e-08 -3.1174558e-09 -8.6827129e-10 -517.11145 0 Loop time of 0.281225 on 1 procs for 613 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 = -517.109812316 -517.111445188 -517.111445188 Force two-norm initial, final = 0.954684 1.52057e-11 Force max component initial, final = 0.688288 1.2606e-11 Final line search alpha, max atom move = 1 1.2606e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22853 | 0.22853 | 0.22853 | 0.0 | 81.26 Neigh | 0.011542 | 0.011542 | 0.011542 | 0.0 | 4.10 Comm | 0.010308 | 0.010308 | 0.010308 | 0.0 | 3.67 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.16 Other | | 0.03032 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 871617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871617 -517.13677 -517.13677 -190.84965 -747.28822 503.33534 -328.59607 -517.13677 0 871700 -517.13718 -517.13718 -5.1851387 -20.0461 18.987199 -14.496515 -517.13718 0 871800 -517.13718 -517.13718 -1.0415789 -1.2180785 -1.6586579 -0.24800043 -517.13718 0 871900 -517.13718 -517.13718 -0.25340843 -0.33300337 -0.18527309 -0.24194882 -517.13718 0 872000 -517.13718 -517.13718 0.0035899768 0.0042728457 0.0062531242 0.00024396041 -517.13718 0 872100 -517.13718 -517.13718 -1.4148248e-05 3.9908245e-05 -5.452629e-05 -2.7826698e-05 -517.13718 0 872200 -517.13718 -517.13718 1.8489957e-07 1.8904665e-07 1.697832e-07 1.9586887e-07 -517.13718 0 872238 -517.13718 -517.13718 -2.1071532e-09 -6.1708544e-08 3.101698e-08 2.4370105e-08 -517.13718 0 Loop time of 0.283968 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 = -517.136771054 -517.137179989 -517.137179989 Force two-norm initial, final = 0.763779 6.15988e-11 Force max component initial, final = 0.592379 4.89266e-11 Final line search alpha, max atom move = 1 4.89266e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23679 | 0.23679 | 0.23679 | 0.0 | 83.39 Neigh | 0.0057642 | 0.0057642 | 0.0057642 | 0.0 | 2.03 Comm | 0.010053 | 0.010053 | 0.010053 | 0.0 | 3.54 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.16 Other | | 0.03082 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 872238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872238 -517.11743 -517.11743 58.974527 -499.75114 592.70704 83.967677 -517.11743 0 872300 -517.11759 -517.11759 -0.53753689 -0.59796246 -0.48655144 -0.52809678 -517.11759 0 872360 -517.11759 -517.11759 -0.53089095 -2.687181 0.94284184 0.15166625 -517.11759 0 Loop time of 0.0625298 on 1 procs for 122 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -517.117428169 -517.117588956 -517.117588956 Force two-norm initial, final = 0.619256 0.0022821 Force max component initial, final = 0.469796 0.00213054 Final line search alpha, max atom move = 0.00195312 4.1612e-06 Iterations, force evaluations = 122 263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051269 | 0.051269 | 0.051269 | 0.0 | 81.99 Neigh | 0.0018742 | 0.0018742 | 0.0018742 | 0.0 | 3.00 Comm | 0.0023062 | 0.0023062 | 0.0023062 | 0.0 | 3.69 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.17 Other | | 0.006961 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 872360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872360 -517.06148 -517.06148 212.22469 -402.41445 574.05852 465.02999 -517.06148 0 872400 -517.06221 -517.06221 6.8427016 -15.883894 2.5656406 33.846359 -517.06221 0 872500 -517.06225 -517.06225 -2.1121809 -1.8396787 -2.7057702 -1.7910937 -517.06225 0 872600 -517.06225 -517.06225 -0.1467703 0.047476081 -0.5035577 0.015770718 -517.06225 0 872700 -517.06225 -517.06225 -0.12314503 -0.17607244 0.092030247 -0.2853929 -517.06225 0 872800 -517.06225 -517.06225 -0.0023311417 -0.0064723649 -0.0015532865 0.0010322262 -517.06225 0 872900 -517.06225 -517.06225 -4.1114627e-05 -0.00011473693 1.3960758e-05 -2.2567713e-05 -517.06225 0 873000 -517.06225 -517.06225 -1.5426654e-06 1.1393242e-06 -2.0265746e-06 -3.7407459e-06 -517.06225 0 873100 -517.06225 -517.06225 -8.6589558e-09 -1.6408939e-08 4.5366288e-08 -5.4934216e-08 -517.06225 0 873200 -517.06225 -517.06225 -4.7802345e-09 -1.9459089e-08 -6.192463e-09 1.1310849e-08 -517.06225 0 873300 -517.06225 -517.06225 -3.4147707e-09 -5.3973355e-09 -4.5013059e-09 -3.4567063e-10 -517.06225 0 873343 -517.06225 -517.06225 1.9369707e-09 1.0622553e-09 1.2820071e-09 3.4666496e-09 -517.06225 0 Loop time of 0.443687 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 = -517.061482801 -517.062247065 -517.062247065 Force two-norm initial, final = 0.677848 4.22566e-12 Force max component initial, final = 0.45503 2.74783e-12 Final line search alpha, max atom move = 1 2.74783e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.357 | 0.357 | 0.357 | 0.0 | 80.46 Neigh | 0.01142 | 0.01142 | 0.01142 | 0.0 | 2.57 Comm | 0.018054 | 0.018054 | 0.018054 | 0.0 | 4.07 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.18 Other | | 0.05625 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 873343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873343 -516.98035 -516.98035 358.58233 -299.60575 561.55657 813.79618 -516.98035 0 873400 -516.98224 -516.98224 7.0481124 20.729413 -8.4469465 8.8618708 -516.98224 0 873500 -516.98229 -516.98229 0.33201408 0.66685091 1.267283 -0.93809165 -516.98229 0 873600 -516.9823 -516.9823 0.13668335 0.11017908 0.048113492 0.25175749 -516.9823 0 873700 -516.9823 -516.9823 -3.034278e-05 0.0017516881 -0.0015604618 -0.00028225467 -516.9823 0 873800 -516.9823 -516.9823 -3.146236e-06 9.8518331e-06 -2.6728994e-05 7.4384532e-06 -516.9823 0 873897 -516.9823 -516.9823 -1.6495118e-08 -8.6944983e-09 -2.2324149e-08 -1.8466708e-08 -516.9823 0 Loop time of 0.240459 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.980349246 -516.982295301 -516.982295301 Force two-norm initial, final = 0.842094 2.46625e-11 Force max component initial, final = 0.645138 1.76981e-11 Final line search alpha, max atom move = 1 1.76981e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18673 | 0.18673 | 0.18673 | 0.0 | 77.65 Neigh | 0.015325 | 0.015325 | 0.015325 | 0.0 | 6.37 Comm | 0.010059 | 0.010059 | 0.010059 | 0.0 | 4.18 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.16 Other | | 0.02789 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 873897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873897 -516.88665 -516.88665 560.25191 -51.668285 606.34067 1126.0833 -516.88665 0 873900 -516.88707 -516.88707 526.19603 392.02211 276.4339 910.13208 -516.88707 0 874000 -516.89042 -516.89042 4.1652961 4.6914991 3.9853989 3.8189904 -516.89042 0 874100 -516.89045 -516.89045 -0.40503906 -1.5439756 -0.23672006 0.56557852 -516.89045 0 874200 -516.89045 -516.89045 -0.65751208 -1.4498681 -1.5876498 1.0649818 -516.89045 0 874300 -516.89045 -516.89045 -0.13623757 -0.62716754 0.33855467 -0.12009985 -516.89045 0 874400 -516.89045 -516.89045 -0.18512461 -0.29362609 -0.28994784 0.028200104 -516.89045 0 874500 -516.89045 -516.89045 -0.018304926 -0.024172902 -0.028043126 -0.0026987516 -516.89045 0 874600 -516.89045 -516.89045 -0.007673967 0.024505784 -0.052606813 0.0050791286 -516.89045 0 874700 -516.89045 -516.89045 -0.00013107804 -0.00056072772 -3.2943813e-05 0.00020043741 -516.89045 0 874800 -516.89045 -516.89045 -2.0653415e-06 -1.4131238e-06 -2.637266e-06 -2.1456347e-06 -516.89045 0 874846 -516.89045 -516.89045 2.4670187e-07 3.3612985e-07 1.3211419e-07 2.7186156e-07 -516.89045 0 Loop time of 0.407863 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 = -516.886647663 -516.890451807 -516.890451807 Force two-norm initial, final = 1.05068 3.5954e-10 Force max component initial, final = 0.892894 2.66643e-10 Final line search alpha, max atom move = 1 2.66643e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32116 | 0.32116 | 0.32116 | 0.0 | 78.74 Neigh | 0.020783 | 0.020783 | 0.020783 | 0.0 | 5.10 Comm | 0.016823 | 0.016823 | 0.016823 | 0.0 | 4.12 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.04 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.18 Other | | 0.04821 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 874846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874846 -516.79618 -516.79618 748.70534 264.195 593.09616 1388.8249 -516.79618 0 874900 -516.80234 -516.80234 -3.9583783 -0.29371442 -10.417366 -1.1640544 -516.80234 0 875000 -516.80256 -516.80256 0.87254729 -1.8695911 0.99913728 3.4880956 -516.80256 0 875100 -516.80256 -516.80256 -1.7092312 -4.9920925 1.9161096 -2.0517106 -516.80256 0 875200 -516.80256 -516.80256 -2.8261939 -5.0811595 -1.0913573 -2.306065 -516.80256 0 875300 -516.80256 -516.80256 -0.0026078468 0.013547131 -0.003677218 -0.017693453 -516.80256 0 875400 -516.80256 -516.80256 -0.00022517279 -0.00025162773 -0.00024501636 -0.00017887428 -516.80256 0 875409 -516.80256 -516.80256 0.00019496833 0.00052487875 -9.1443992e-05 0.00015147024 -516.80256 0 Loop time of 0.246879 on 1 procs for 563 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.796175035 -516.802559187 -516.802559187 Force two-norm initial, final = 1.26233 4.52287e-07 Force max component initial, final = 1.10161 4.16527e-07 Final line search alpha, max atom move = 1 4.16527e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19312 | 0.19312 | 0.19312 | 0.0 | 78.23 Neigh | 0.014064 | 0.014064 | 0.014064 | 0.0 | 5.70 Comm | 0.010162 | 0.010162 | 0.010162 | 0.0 | 4.12 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.17 Other | | 0.02905 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 875409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875409 -516.72873 -516.72873 908.53689 660.59062 466.83488 1598.1852 -516.72873 0 875500 -516.7385 -516.7385 -31.678465 3.1525785 -59.602373 -38.5856 -516.7385 0 875600 -516.73854 -516.73854 -1.4281116 -6.3531048 4.4641747 -2.3954048 -516.73854 0 875700 -516.73854 -516.73854 0.32348208 0.32606336 0.32128319 0.3230997 -516.73854 0 875800 -516.73854 -516.73854 -0.88255703 -1.0747024 -1.0271754 -0.54579325 -516.73854 0 875900 -516.73854 -516.73854 0.00015690749 0.0010195752 0.00056757256 -0.0011164253 -516.73854 0 876000 -516.73854 -516.73854 6.4389161e-05 6.7028883e-05 0.00010279253 2.3346073e-05 -516.73854 0 876067 -516.73854 -516.73854 -1.1407465e-06 -1.5398039e-06 1.0063414e-07 -1.9830698e-06 -516.73854 0 Loop time of 0.29394 on 1 procs for 658 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 = -516.728729789 -516.73854464 -516.73854464 Force two-norm initial, final = 1.47536 3.09443e-09 Force max component initial, final = 1.26833 1.57411e-09 Final line search alpha, max atom move = 1 1.57411e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22748 | 0.22748 | 0.22748 | 0.0 | 77.39 Neigh | 0.019419 | 0.019419 | 0.019419 | 0.0 | 6.61 Comm | 0.012481 | 0.012481 | 0.012481 | 0.0 | 4.25 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.17 Other | | 0.03396 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876067 -516.70064 -516.70064 798.44193 757.09813 288.48338 1349.7443 -516.70064 0 876100 -516.70707 -516.70707 -314.31309 -194.90865 -335.61018 -412.42044 -516.70707 0 876200 -516.70779 -516.70779 9.5223654 26.867566 -3.1164929 4.8160236 -516.70779 0 876300 -516.70782 -516.70782 -0.17623677 -0.15248696 -0.25813704 -0.11808631 -516.70782 0 876400 -516.70782 -516.70782 0.21904007 0.16626819 0.4894009 0.0014511194 -516.70782 0 876500 -516.70782 -516.70782 0.0019676136 0.0039518522 0.0037893492 -0.0018383608 -516.70782 0 876600 -516.70782 -516.70782 0.032440136 0.025961398 0.014453239 0.05690577 -516.70782 0 876700 -516.70782 -516.70782 0.0014458417 0.00095612652 0.0012319181 0.0021494805 -516.70782 0 876800 -516.70782 -516.70782 1.0948749e-05 -6.7502299e-06 1.7581426e-05 2.2015049e-05 -516.70782 0 876828 -516.70782 -516.70782 -1.0930428e-06 -3.5064856e-07 -2.1204178e-06 -8.0806199e-07 -516.70782 0 Loop time of 0.328567 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.700636866 -516.707816229 -516.707816229 Force two-norm initial, final = 1.2941 1.23659e-08 Force max component initial, final = 1.07194 3.19142e-09 Final line search alpha, max atom move = 1 3.19142e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25732 | 0.25732 | 0.25732 | 0.0 | 78.32 Neigh | 0.019193 | 0.019193 | 0.019193 | 0.0 | 5.84 Comm | 0.013383 | 0.013383 | 0.013383 | 0.0 | 4.07 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.16 Other | | 0.03804 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876828 -516.69466 -516.69466 393.62232 393.64974 119.6643 667.55292 -516.69466 0 876900 -516.69639 -516.69639 -12.401111 -28.921344 33.156918 -41.438908 -516.69639 0 877000 -516.69643 -516.69643 -0.35537627 0.07035187 -0.63319948 -0.5032812 -516.69643 0 877100 -516.69643 -516.69643 0.73422341 2.6852165 0.98790665 -1.4704529 -516.69643 0 877200 -516.69643 -516.69643 -0.0032797836 0.0021470878 -0.00016298457 -0.011823454 -516.69643 0 877273 -516.69643 -516.69643 -0.004818138 0.00083269158 0.0075262809 -0.022813386 -516.69643 0 Loop time of 0.205536 on 1 procs for 445 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 = -516.694662708 -516.696431726 -516.696431726 Force two-norm initial, final = 0.643695 3.38442e-05 Force max component initial, final = 0.53049 1.81311e-05 Final line search alpha, max atom move = 1 1.81311e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15225 | 0.15225 | 0.15225 | 0.0 | 74.08 Neigh | 0.021924 | 0.021924 | 0.021924 | 0.0 | 10.67 Comm | 0.0087585 | 0.0087585 | 0.0087585 | 0.0 | 4.26 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.15 Other | | 0.02224 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877273 -516.69708 -516.69708 -7.8405559 -26.724746 -6.9157884 10.118867 -516.69708 0 877300 -516.69709 -516.69709 -0.004691079 -0.18788554 -0.20073309 0.37454539 -516.69709 0 877400 -516.69709 -516.69709 -0.02907854 -0.023519443 -0.042652473 -0.021063705 -516.69709 0 877424 -516.69709 -516.69709 -0.0012841781 -0.0002425149 -0.0045675026 0.00095748313 -516.69709 0 Loop time of 0.063374 on 1 procs for 151 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 = -516.697082887 -516.697085255 -516.697085255 Force two-norm initial, final = 0.0248187 6.16897e-06 Force max component initial, final = 0.0212444 3.63083e-06 Final line search alpha, max atom move = 1 3.63083e-06 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052331 | 0.052331 | 0.052331 | 0.0 | 82.58 Neigh | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.74 Comm | 0.0024493 | 0.0024493 | 0.0024493 | 0.0 | 3.86 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.05 Modify | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.18 Other | | 0.00798 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 877424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877424 -516.70771 -516.70771 -419.57422 -473.55878 -156.38335 -628.78053 -516.70771 0 877500 -516.70955 -516.70955 -2.0720668 -2.0827101 1.2065906 -5.3400809 -516.70955 0 877600 -516.70958 -516.70958 -1.378031 0.41315858 4.6987496 -9.2460011 -516.70958 0 877700 -516.70958 -516.70958 0.06416625 -1.3341354 1.5194095 0.007224709 -516.70958 0 877774 -516.70958 -516.70958 -0.055515678 -0.121852 -0.022889318 -0.021805713 -516.70958 0 Loop time of 0.159807 on 1 procs for 350 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.707709429 -516.709581664 -516.709581664 Force two-norm initial, final = 0.661745 0.000106634 Force max component initial, final = 0.499835 9.68493e-05 Final line search alpha, max atom move = 1 9.68493e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12429 | 0.12429 | 0.12429 | 0.0 | 77.77 Neigh | 0.0097229 | 0.0097229 | 0.0097229 | 0.0 | 6.08 Comm | 0.0066392 | 0.0066392 | 0.0066392 | 0.0 | 4.15 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.03 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.18 Other | | 0.01882 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 877774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877774 -516.73476 -516.73476 -721.60885 -733.4563 -332.72114 -1098.6491 -516.73476 0 877800 -516.73992 -516.73992 -285.731 -354.88301 -471.58876 -30.72122 -516.73992 0 877900 -516.74053 -516.74053 -40.524334 -84.083186 -24.423957 -13.065858 -516.74053 0 878000 -516.74055 -516.74055 -1.1081706 -0.85527025 -3.1969076 0.72766606 -516.74055 0 878100 -516.74055 -516.74055 0.1423836 0.69542616 -0.62365761 0.35538223 -516.74055 0 878200 -516.74055 -516.74055 -0.02015234 0.074665656 0.1441776 -0.27930028 -516.74055 0 878300 -516.74055 -516.74055 0.062652966 0.13145891 0.047061345 0.0094386462 -516.74055 0 878344 -516.74055 -516.74055 0.0046493764 0.023825992 0.023027226 -0.03290509 -516.74055 0 Loop time of 0.292908 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.734758621 -516.740550189 -516.740550189 Force two-norm initial, final = 1.12479 3.78762e-05 Force max component initial, final = 0.873068 2.61426e-05 Final line search alpha, max atom move = 1 2.61426e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21805 | 0.21805 | 0.21805 | 0.0 | 74.44 Neigh | 0.026236 | 0.026236 | 0.026236 | 0.0 | 8.96 Comm | 0.01283 | 0.01283 | 0.01283 | 0.0 | 4.38 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.18 Other | | 0.03519 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878344 -516.79344 -516.79344 -869.4929 -718.13454 -508.04482 -1382.2994 -516.79344 0 878400 -516.80176 -516.80176 25.550718 7.7701651 24.496425 44.385564 -516.80176 0 878500 -516.80204 -516.80204 -1.1545872 -13.380026 1.9620271 7.9542371 -516.80204 0 878600 -516.80205 -516.80205 -0.11136669 -0.062846457 -0.044454219 -0.22679941 -516.80205 0 878700 -516.80205 -516.80205 0.0010814618 0.038085069 0.02198384 -0.056824524 -516.80205 0 878800 -516.80205 -516.80205 -0.0010540152 0.00020740905 -0.00065857248 -0.002710882 -516.80205 0 878897 -516.80205 -516.80205 -1.5765922e-05 -1.4309202e-05 -1.8010552e-05 -1.4978011e-05 -516.80205 0 Loop time of 0.266268 on 1 procs for 553 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 = -516.793442707 -516.802046757 -516.802046757 Force two-norm initial, final = 1.35612 2.23432e-08 Force max component initial, final = 1.09787 1.42951e-08 Final line search alpha, max atom move = 1 1.42951e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19769 | 0.19769 | 0.19769 | 0.0 | 74.24 Neigh | 0.025463 | 0.025463 | 0.025463 | 0.0 | 9.56 Comm | 0.01159 | 0.01159 | 0.01159 | 0.0 | 4.35 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.04 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.16 Other | | 0.031 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 878897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878897 -516.87888 -516.87888 -717.1022 -326.77806 -623.22423 -1201.3043 -516.87888 0 878900 -516.87954 -516.87954 844.90941 193.18717 846.44219 1495.0989 -516.87954 0 879000 -516.88468 -516.88468 48.138183 95.077161 3.065091 46.272296 -516.88468 0 879100 -516.88472 -516.88472 -0.099908582 -0.31481184 -0.089696647 0.10478274 -516.88472 0 879200 -516.88472 -516.88472 0.89202366 0.47100718 1.5230777 0.68198609 -516.88472 0 879300 -516.88472 -516.88472 -0.010374756 -0.010778104 -0.010545114 -0.0098010482 -516.88472 0 879400 -516.88472 -516.88472 0.0005703352 0.00082450618 -0.00043550325 0.0013220027 -516.88472 0 879500 -516.88472 -516.88472 5.3503723e-05 8.5818643e-05 5.5001736e-05 1.9690789e-05 -516.88472 0 879600 -516.88472 -516.88472 4.974472e-06 1.8325367e-05 -1.6070148e-05 1.2668197e-05 -516.88472 0 879678 -516.88472 -516.88472 7.1484416e-09 -1.9200378e-09 4.4150654e-09 1.8950297e-08 -516.88472 0 Loop time of 0.33554 on 1 procs for 781 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.878878306 -516.884724601 -516.884724601 Force two-norm initial, final = 1.15275 7.01982e-11 Force max component initial, final = 0.953501 1.50392e-11 Final line search alpha, max atom move = 1 1.50392e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26815 | 0.26815 | 0.26815 | 0.0 | 79.92 Neigh | 0.01188 | 0.01188 | 0.01188 | 0.0 | 3.54 Comm | 0.013722 | 0.013722 | 0.013722 | 0.0 | 4.09 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.17 Other | | 0.04111 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 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 : 879678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879678 -516.96697 -516.96697 -498.40802 29.239479 -587.56547 -936.89807 -516.96697 0 879700 -516.96992 -516.96992 -142.43587 -163.92725 -76.366236 -187.01413 -516.96992 0 879800 -516.97032 -516.97032 3.5854951 6.7979696 2.2087057 1.7498101 -516.97032 0 879900 -516.97033 -516.97033 -0.20216193 4.3520185 -2.3913866 -2.5671177 -516.97033 0 880000 -516.97033 -516.97033 2.0888137 -0.13302114 2.8732158 3.5262464 -516.97033 0 880100 -516.97033 -516.97033 0.024922471 -0.035589148 0.022441305 0.087915255 -516.97033 0 880200 -516.97033 -516.97033 0.041075708 0.012936552 0.044902496 0.065388074 -516.97033 0 880300 -516.97033 -516.97033 0.0017389473 -0.0010374227 0.0036368331 0.0026174315 -516.97033 0 880400 -516.97033 -516.97033 3.0156892e-06 -0.00017160331 -0.0001100384 0.00029068878 -516.97033 0 880500 -516.97033 -516.97033 -1.8736611e-07 -1.3214796e-07 -1.65069e-07 -2.6488136e-07 -516.97033 0 880544 -516.97033 -516.97033 3.6115239e-09 7.049657e-09 2.3173559e-09 1.4675586e-09 -516.97033 0 Loop time of 0.379558 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 = -516.966972523 -516.970333452 -516.970333452 Force two-norm initial, final = 0.913805 1.14903e-11 Force max component initial, final = 0.743271 5.5903e-12 Final line search alpha, max atom move = 1 5.5903e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29911 | 0.29911 | 0.29911 | 0.0 | 78.80 Neigh | 0.017441 | 0.017441 | 0.017441 | 0.0 | 4.59 Comm | 0.015883 | 0.015883 | 0.015883 | 0.0 | 4.18 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.04 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.18 Other | | 0.04631 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 880544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880544 -517.04226 -517.04226 -317.33579 273.95816 -557.3299 -668.63564 -517.04226 0 880600 -517.0439 -517.0439 68.551881 80.40707 48.096196 77.152375 -517.0439 0 880700 -517.04395 -517.04395 -1.2896689 -1.6187007 -1.0635675 -1.1867385 -517.04395 0 880800 -517.04395 -517.04395 -0.35447745 -0.118682 -1.1016582 0.15690787 -517.04395 0 880900 -517.04395 -517.04395 -0.0011499561 0.16685963 -0.037437484 -0.13287202 -517.04395 0 880983 -517.04395 -517.04395 -0.0075862528 -0.0073443988 -0.016329409 0.00091504971 -517.04395 0 Loop time of 0.216774 on 1 procs for 439 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.042259936 -517.043947042 -517.043947042 Force two-norm initial, final = 0.746015 1.46373e-05 Force max component initial, final = 0.530274 1.295e-05 Final line search alpha, max atom move = 1 1.295e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16818 | 0.16818 | 0.16818 | 0.0 | 77.58 Neigh | 0.014954 | 0.014954 | 0.014954 | 0.0 | 6.90 Comm | 0.008754 | 0.008754 | 0.008754 | 0.0 | 4.04 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.18 Other | | 0.02443 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 880983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880983 -517.09234 -517.09234 -212.83942 364.24397 -582.57919 -420.18302 -517.09234 0 881000 -517.09296 -517.09296 81.033142 88.433485 33.963831 120.70211 -517.09296 0 881100 -517.09305 -517.09305 -8.7038153 -8.8505258 -25.251066 7.9901463 -517.09305 0 881200 -517.09305 -517.09305 1.6734 0.7249781 -0.88471774 5.1799396 -517.09305 0 881300 -517.09305 -517.09305 0.046430735 -0.0014778268 0.15777399 -0.017003961 -517.09305 0 881400 -517.09305 -517.09305 0.012888388 0.022067925 0.0068111214 0.0097861164 -517.09305 0 881500 -517.09305 -517.09305 1.7986071e-06 8.3118536e-06 -1.2713702e-05 9.7976695e-06 -517.09305 0 881577 -517.09305 -517.09305 -1.9117537e-06 -1.1036937e-06 -1.8742279e-06 -2.7573394e-06 -517.09305 0 Loop time of 0.284723 on 1 procs for 594 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.092341965 -517.093051472 -517.093051472 Force two-norm initial, final = 0.648646 2.80058e-09 Force max component initial, final = 0.461931 2.18632e-09 Final line search alpha, max atom move = 1 2.18632e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22836 | 0.22836 | 0.22836 | 0.0 | 80.21 Neigh | 0.013645 | 0.013645 | 0.013645 | 0.0 | 4.79 Comm | 0.010847 | 0.010847 | 0.010847 | 0.0 | 3.81 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.17 Other | | 0.0313 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9444 ave 9444 max 9444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9444 Ave neighs/atom = 81.4138 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881577 -517.10648 -517.10648 -68.567344 499.50684 -594.43062 -110.77825 -517.10648 0 881600 -517.10663 -517.10663 2.7739801 -1.0338853 7.4156103 1.9402152 -517.10663 0 881700 -517.10663 -517.10663 -0.073028753 0.073297927 -0.1834194 -0.10896478 -517.10663 0 881800 -517.10663 -517.10663 0.00077948841 -0.023858887 0.029833221 -0.0036358686 -517.10663 0 881900 -517.10663 -517.10663 0.00017947945 -0.00046444889 -0.00031021759 0.0013131048 -517.10663 0 882000 -517.10663 -517.10663 8.724022e-07 1.0182852e-06 9.6891384e-07 6.3000754e-07 -517.10663 0 882100 -517.10663 -517.10663 -5.4561313e-09 -4.6805998e-09 -9.443354e-09 -2.2444402e-09 -517.10663 0 882115 -517.10663 -517.10663 3.5548186e-08 5.2777447e-09 5.7553436e-08 4.3813376e-08 -517.10663 0 Loop time of 0.243904 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.106477973 -517.106634122 -517.106634122 Force two-norm initial, final = 0.622538 5.75841e-11 Force max component initial, final = 0.471266 4.56387e-11 Final line search alpha, max atom move = 1 4.56387e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20528 | 0.20528 | 0.20528 | 0.0 | 84.17 Neigh | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 0.56 Comm | 0.0087137 | 0.0087137 | 0.0087137 | 0.0 | 3.57 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.04 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.17 Other | | 0.02803 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 882115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882115 -517.07576 -517.07576 199.69044 770.33173 -484.9647 313.7043 -517.07576 0 882200 -517.07624 -517.07624 -2.366237 -4.4044022 2.1924912 -4.8868 -517.07624 0 882300 -517.07625 -517.07625 -0.4408608 -0.46097204 -0.85696424 -0.0046461235 -517.07625 0 882400 -517.07625 -517.07625 -0.040686349 -0.064595794 -0.051171486 -0.0062917672 -517.07625 0 882500 -517.07625 -517.07625 0.0084008381 -0.024679203 -0.0096684354 0.059550153 -517.07625 0 882600 -517.07625 -517.07625 3.7106034e-05 5.2066403e-05 5.0118912e-05 9.132786e-06 -517.07625 0 882623 -517.07625 -517.07625 -1.4924284e-05 -0.00045384712 -0.00038517481 0.00079424908 -517.07625 0 Loop time of 0.253464 on 1 procs for 508 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 = -517.07576248 -517.076248295 -517.076248295 Force two-norm initial, final = 0.767944 7.89752e-07 Force max component initial, final = 0.610697 6.29675e-07 Final line search alpha, max atom move = 1 6.29675e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20407 | 0.20407 | 0.20407 | 0.0 | 80.51 Neigh | 0.0097203 | 0.0097203 | 0.0097203 | 0.0 | 3.83 Comm | 0.0096712 | 0.0096712 | 0.0096712 | 0.0 | 3.82 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.16 Other | | 0.02952 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 882623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882623 -517.00364 -517.00364 395.36952 856.7963 -364.75892 694.07119 -517.00364 0 882700 -517.00545 -517.00545 8.4013186 -30.486443 23.202225 32.488174 -517.00545 0 882800 -517.00549 -517.00549 1.6445801 5.8758331 -1.1253879 0.18329516 -517.00549 0 882900 -517.00549 -517.00549 -1.0639492 -1.4913773 -2.5483319 0.84786153 -517.00549 0 883000 -517.00549 -517.00549 0.023383646 0.16578632 -0.098170091 0.0025347084 -517.00549 0 883100 -517.00549 -517.00549 -0.0051171137 -0.0033054075 -0.0072651675 -0.0047807661 -517.00549 0 883200 -517.00549 -517.00549 0.00017106875 0.00016195561 0.00018264292 0.00016860771 -517.00549 0 883300 -517.00549 -517.00549 -1.1050914e-06 -1.4454957e-06 -1.0825549e-06 -7.8722348e-07 -517.00549 0 883400 -517.00549 -517.00549 -5.4786138e-09 -3.748758e-09 -5.2763172e-09 -7.4107662e-09 -517.00549 0 883453 -517.00549 -517.00549 3.4700876e-09 3.3666542e-09 4.7027087e-09 2.3409e-09 -517.00549 0 Loop time of 0.366421 on 1 procs for 830 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 = -517.00363656 -517.005485821 -517.005485821 Force two-norm initial, final = 0.939771 5.10884e-12 Force max component initial, final = 0.679323 3.73049e-12 Final line search alpha, max atom move = 1 3.73049e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29112 | 0.29112 | 0.29112 | 0.0 | 79.45 Neigh | 0.017793 | 0.017793 | 0.017793 | 0.0 | 4.86 Comm | 0.01483 | 0.01483 | 0.01483 | 0.0 | 4.05 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.17 Other | | 0.04197 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 883453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883453 -516.90075 -516.90075 406.93869 615.90897 -332.52311 937.43021 -516.90075 0 883500 -516.90397 -516.90397 12.195811 -22.90046 22.938497 36.549396 -516.90397 0 883600 -516.90413 -516.90413 2.6819128 -1.3597144 6.6606537 2.7447989 -516.90413 0 883700 -516.90413 -516.90413 0.90710601 1.2895019 0.99260751 0.43920863 -516.90413 0 883800 -516.90413 -516.90413 0.011017371 -0.1183188 0.09831789 0.053053026 -516.90413 0 883900 -516.90413 -516.90413 -0.010420616 -0.016083755 0.031176049 -0.046354141 -516.90413 0 884000 -516.90413 -516.90413 -0.0031941432 -0.0025238472 -0.0046967988 -0.0023617835 -516.90413 0 884100 -516.90413 -516.90413 -1.2823875e-05 -2.0869844e-05 -1.521779e-05 -2.3839909e-06 -516.90413 0 884200 -516.90413 -516.90413 -3.5931744e-08 -5.0268271e-08 -9.3442788e-08 3.5915828e-08 -516.90413 0 884211 -516.90413 -516.90413 1.3853147e-07 1.4208174e-07 1.447481e-07 1.2876459e-07 -516.90413 0 Loop time of 0.330545 on 1 procs for 758 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 = -516.900747052 -516.904132302 -516.904132302 Force two-norm initial, final = 0.962099 2.84681e-10 Force max component initial, final = 0.743434 1.14853e-10 Final line search alpha, max atom move = 1 1.14853e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26469 | 0.26469 | 0.26469 | 0.0 | 80.08 Neigh | 0.013925 | 0.013925 | 0.013925 | 0.0 | 4.21 Comm | 0.013252 | 0.013252 | 0.013252 | 0.0 | 4.01 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.17 Other | | 0.03802 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884211 -516.78494 -516.78494 426.40382 376.1108 -254.68583 1157.7865 -516.78494 0 884300 -516.79036 -516.79036 -33.144904 -35.883502 -6.6242371 -56.926972 -516.79036 0 884400 -516.79041 -516.79041 0.31410451 0.7712428 0.32819782 -0.15712708 -516.79041 0 884500 -516.79041 -516.79041 -0.33205485 -1.0147649 0.79680291 -0.77820254 -516.79041 0 884600 -516.79041 -516.79041 0.61724385 -0.26062547 0.91390168 1.1984554 -516.79041 0 884700 -516.79041 -516.79041 0.16503622 -0.081863918 0.20976281 0.36720976 -516.79041 0 884800 -516.79041 -516.79041 0.037842018 -0.018858996 0.023674031 0.10871102 -516.79041 0 884900 -516.79041 -516.79041 0.011709679 0.0086823213 0.0010129311 0.025433785 -516.79041 0 885000 -516.79041 -516.79041 0.00056659976 0.00088469169 0.00085078675 -3.5679162e-05 -516.79041 0 885024 -516.79041 -516.79041 -1.8974179e-05 8.5992433e-06 1.5555459e-05 -8.107724e-05 -516.79041 0 Loop time of 0.355209 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 = -516.78493555 -516.790412476 -516.790412476 Force two-norm initial, final = 1.03622 6.85172e-08 Force max component initial, final = 0.918454 6.43154e-08 Final line search alpha, max atom move = 1 6.43154e-08 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28391 | 0.28391 | 0.28391 | 0.0 | 79.93 Neigh | 0.015493 | 0.015493 | 0.015493 | 0.0 | 4.36 Comm | 0.014201 | 0.014201 | 0.014201 | 0.0 | 4.00 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.16 Other | | 0.04092 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 885024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885024 -516.67601 -516.67601 354.10251 -46.789384 -141.14818 1250.2451 -516.67601 0 885100 -516.68282 -516.68282 12.20411 -4.0540389 61.040475 -20.374105 -516.68282 0 885200 -516.68292 -516.68292 14.939043 3.0383372 17.216612 24.562181 -516.68292 0 885300 -516.68292 -516.68292 -0.05398055 -0.47961521 -0.72879495 1.0464685 -516.68292 0 885400 -516.68292 -516.68292 -0.21983643 -0.34319591 -0.2235629 -0.092750471 -516.68292 0 885500 -516.68292 -516.68292 -0.00092259234 -0.0012796591 -0.00084902254 -0.00063909543 -516.68292 0 885567 -516.68292 -516.68292 7.0780962e-06 -2.2308386e-05 7.7737568e-05 -3.4194893e-05 -516.68292 0 Loop time of 0.249526 on 1 procs for 543 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 = -516.676011198 -516.682918584 -516.682918584 Force two-norm initial, final = 1.0577 7.9338e-08 Force max component initial, final = 0.992163 6.17181e-08 Final line search alpha, max atom move = 1 6.17181e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19101 | 0.19101 | 0.19101 | 0.0 | 76.55 Neigh | 0.019919 | 0.019919 | 0.019919 | 0.0 | 7.98 Comm | 0.01037 | 0.01037 | 0.01037 | 0.0 | 4.16 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.16 Other | | 0.02776 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9440 Ave neighs/atom = 81.3793 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 : 885567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885567 -516.58653 -516.58653 240.88722 -511.67836 -31.79729 1266.1373 -516.58653 0 885600 -516.59411 -516.59411 -207.95983 -168.85707 -248.8991 -206.12332 -516.59411 0 885700 -516.59458 -516.59458 7.1142239 5.0415792 1.7865007 14.514592 -516.59458 0 885800 -516.59459 -516.59459 0.16401973 -0.31847674 -0.49269081 1.3032267 -516.59459 0 885900 -516.59459 -516.59459 -0.51485678 -0.87696965 -3.0272436 2.3596429 -516.59459 0 886000 -516.59459 -516.59459 -0.0016455639 -0.0084277139 -0.0043553614 0.0078463837 -516.59459 0 886100 -516.59459 -516.59459 -0.017925536 -0.035388117 -0.014534867 -0.0038536233 -516.59459 0 886168 -516.59459 -516.59459 -0.00064162476 -0.00035840751 -0.00018553986 -0.0013809269 -516.59459 0 Loop time of 0.280769 on 1 procs for 601 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.586526179 -516.59458879 -516.59458879 Force two-norm initial, final = 1.14265 1.36785e-06 Force max component initial, final = 1.00516 1.09619e-06 Final line search alpha, max atom move = 1 1.09619e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21616 | 0.21616 | 0.21616 | 0.0 | 76.99 Neigh | 0.021638 | 0.021638 | 0.021638 | 0.0 | 7.71 Comm | 0.011445 | 0.011445 | 0.011445 | 0.0 | 4.08 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.03 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.15 Other | | 0.03101 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 886168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886168 -516.52764 -516.52764 120.97842 -839.45742 -11.347002 1213.7397 -516.52764 0 886200 -516.53471 -516.53471 -254.41491 -32.545606 -477.67129 -253.02784 -516.53471 0 886300 -516.53532 -516.53532 -1.5261281 -2.7087032 -1.6531727 -0.21650832 -516.53532 0 886400 -516.53536 -516.53536 -2.7169522 -3.5524107 -0.68874407 -3.9097018 -516.53536 0 886500 -516.53536 -516.53536 -0.047272425 0.0091166141 -0.12233252 -0.028601366 -516.53536 0 886600 -516.53536 -516.53536 -0.0018408594 -0.012447091 0.0049242398 0.0020002734 -516.53536 0 886700 -516.53536 -516.53536 -0.00012712958 -0.0014310683 0.00025576789 0.00079391162 -516.53536 0 886800 -516.53536 -516.53536 -4.7419272e-06 -5.0328041e-05 -9.3232468e-06 4.5425506e-05 -516.53536 0 886900 -516.53536 -516.53536 -1.2557463e-08 1.0186175e-06 -4.66215e-07 -5.9007493e-07 -516.53536 0 886984 -516.53536 -516.53536 2.4785846e-08 2.9173047e-08 1.9724452e-08 2.5460039e-08 -516.53536 0 Loop time of 0.384921 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.527637999 -516.53536382 -516.53536382 Force two-norm initial, final = 1.22017 3.87316e-11 Force max component initial, final = 0.963956 2.31843e-11 Final line search alpha, max atom move = 1 2.31843e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30093 | 0.30093 | 0.30093 | 0.0 | 78.18 Neigh | 0.024561 | 0.024561 | 0.024561 | 0.0 | 6.38 Comm | 0.015348 | 0.015348 | 0.015348 | 0.0 | 3.99 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.17 Other | | 0.04332 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 886984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886984 -516.49838 -516.49838 -4.2947669 -1072.9779 -49.739612 1109.8332 -516.49838 0 887000 -516.50336 -516.50336 320.84725 -66.948575 692.45145 337.03887 -516.50336 0 887100 -516.50481 -516.50481 -31.103121 -61.944315 32.547656 -63.912702 -516.50481 0 887200 -516.50484 -516.50484 -2.9655641 -4.7224174 -7.6082094 3.4339345 -516.50484 0 887300 -516.50485 -516.50485 0.034935901 -0.23237037 0.30607505 0.031103021 -516.50485 0 887400 -516.50485 -516.50485 0.024437032 0.015965437 0.030052392 0.027293266 -516.50485 0 887459 -516.50485 -516.50485 -0.00055109954 0.00025277262 -0.0017395274 -0.00016654381 -516.50485 0 Loop time of 0.233554 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 = -516.498377928 -516.504845081 -516.504845081 Force two-norm initial, final = 1.26126 2.65394e-06 Force max component initial, final = 0.881765 1.38238e-06 Final line search alpha, max atom move = 1 1.38238e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18016 | 0.18016 | 0.18016 | 0.0 | 77.14 Neigh | 0.020175 | 0.020175 | 0.020175 | 0.0 | 8.64 Comm | 0.0090945 | 0.0090945 | 0.0090945 | 0.0 | 3.89 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.16 Other | | 0.02367 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 887459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887459 -516.51859 -516.51859 8.006399 -37.781535 239.02584 -177.22511 -516.51859 0 887500 -516.51874 -516.51874 -7.5063826 -12.210298 -8.4417041 -1.8671455 -516.51874 0 887600 -516.51876 -516.51876 -1.1964313 -1.6329283 -0.53270944 -1.4236562 -516.51876 0 887700 -516.51876 -516.51876 -0.98871254 -2.3030183 -0.29347664 -0.36964269 -516.51876 0 887800 -516.51876 -516.51876 -0.43238472 -0.74861646 0.28151536 -0.83005306 -516.51876 0 887842 -516.51876 -516.51876 -0.05595435 -0.042679109 -0.061958671 -0.063225271 -516.51876 0 Loop time of 0.177406 on 1 procs for 383 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 = -516.518590598 -516.518756934 -516.518756934 Force two-norm initial, final = 0.242673 8.71704e-05 Force max component initial, final = 0.189968 5.02512e-05 Final line search alpha, max atom move = 1 5.02512e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14631 | 0.14631 | 0.14631 | 0.0 | 82.47 Neigh | 0.0055928 | 0.0055928 | 0.0055928 | 0.0 | 3.15 Comm | 0.0063112 | 0.0063112 | 0.0063112 | 0.0 | 3.56 Output | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.03 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.15 Other | | 0.01886 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 887842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887842 -516.50514 -516.50514 30.726425 -795.02971 -120.47421 1007.6832 -516.50514 0 887900 -516.50942 -516.50942 -31.300007 -1.7950221 -11.854429 -80.250568 -516.50942 0 888000 -516.50969 -516.50969 -16.9466 -27.231201 -2.466255 -21.142344 -516.50969 0 888100 -516.5097 -516.5097 0.17208657 1.0207926 0.43093331 -0.93546617 -516.5097 0 888200 -516.5097 -516.5097 -0.059510756 0.82509232 0.41025122 -1.4138758 -516.5097 0 888300 -516.5097 -516.5097 -0.10802721 -0.084839687 0.12707218 -0.3663141 -516.5097 0 888400 -516.5097 -516.5097 -0.05061431 -0.15111592 -0.085290971 0.084563961 -516.5097 0 888500 -516.5097 -516.5097 -0.021464462 0.038018642 -0.042558578 -0.05985345 -516.5097 0 888600 -516.5097 -516.5097 0.00014456747 -0.00010249261 0.00032694717 0.00020924784 -516.5097 0 888700 -516.5097 -516.5097 1.9582339e-06 -1.9847977e-05 2.0658327e-05 5.0643523e-06 -516.5097 0 888800 -516.5097 -516.5097 6.5914378e-07 4.9011797e-07 7.2537711e-07 7.6193626e-07 -516.5097 0 888839 -516.5097 -516.5097 3.4897263e-08 3.4720194e-08 3.253226e-08 3.7439335e-08 -516.5097 0 Loop time of 0.477667 on 1 procs for 997 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.505140807 -516.509696695 -516.509696695 Force two-norm initial, final = 1.05685 5.4774e-11 Force max component initial, final = 0.800829 2.97474e-11 Final line search alpha, max atom move = 1 2.97474e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37973 | 0.37973 | 0.37973 | 0.0 | 79.50 Neigh | 0.029741 | 0.029741 | 0.029741 | 0.0 | 6.23 Comm | 0.017877 | 0.017877 | 0.017877 | 0.0 | 3.74 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.15 Other | | 0.04947 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888839 -516.52194 -516.52194 -96.132452 -683.67844 -219.2289 614.50999 -516.52194 0 888900 -516.52337 -516.52337 -6.761663 -5.3822535 -7.8506261 -7.0521095 -516.52337 0 889000 -516.5234 -516.5234 7.3839595 11.350284 4.2406754 6.5609193 -516.5234 0 889100 -516.5234 -516.5234 -0.22702277 -0.10386131 -0.65259791 0.0753909 -516.5234 0 889200 -516.5234 -516.5234 0.029254654 0.051714975 -0.08153393 0.11758292 -516.5234 0 889300 -516.5234 -516.5234 0.010323887 0.01701724 -0.07597175 0.089926172 -516.5234 0 889400 -516.5234 -516.5234 0.00029543443 -0.001256598 0.00084926398 0.0012936373 -516.5234 0 889500 -516.5234 -516.5234 -1.3513243e-05 -6.1261559e-05 5.0486571e-05 -2.9764739e-05 -516.5234 0 889600 -516.5234 -516.5234 -8.9255328e-06 -3.7943282e-05 -3.9712425e-05 5.0879108e-05 -516.5234 0 889700 -516.5234 -516.5234 -6.5978851e-09 -1.3019777e-08 2.1596094e-08 -2.8369972e-08 -516.5234 0 889726 -516.5234 -516.5234 -1.1005614e-08 1.7912887e-09 -1.2879685e-08 -2.1928446e-08 -516.5234 0 Loop time of 0.427339 on 1 procs for 887 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.5219394 -516.523403803 -516.523403803 Force two-norm initial, final = 0.767939 2.06349e-11 Force max component initial, final = 0.543466 1.74272e-11 Final line search alpha, max atom move = 1 1.74272e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34682 | 0.34682 | 0.34682 | 0.0 | 81.16 Neigh | 0.016566 | 0.016566 | 0.016566 | 0.0 | 3.88 Comm | 0.015922 | 0.015922 | 0.015922 | 0.0 | 3.73 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.04 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.17 Other | | 0.04716 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 889726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889726 -516.54793 -516.54793 -182.63485 -621.8531 -252.60559 326.55415 -516.54793 0 889800 -516.54835 -516.54835 -28.712379 -40.499584 -35.847587 -9.7899659 -516.54835 0 889900 -516.54836 -516.54836 0.60062412 -0.30586478 -0.041446628 2.1491838 -516.54836 0 890000 -516.54836 -516.54836 -0.080038182 -0.26345824 0.06768417 -0.044340474 -516.54836 0 890100 -516.54836 -516.54836 0.010316229 -0.0073213632 0.060212868 -0.021942817 -516.54836 0 890200 -516.54836 -516.54836 0.00036522708 0.00025540117 0.00054879806 0.00029148199 -516.54836 0 890220 -516.54836 -516.54836 0.00022698681 -0.00038926755 0.00097403015 9.6197847e-05 -516.54836 0 Loop time of 0.237838 on 1 procs for 494 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 = -516.547934221 -516.548360562 -516.548360562 Force two-norm initial, final = 0.599756 1.02747e-06 Force max component initial, final = 0.494336 7.74268e-07 Final line search alpha, max atom move = 1 7.74268e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18248 | 0.18248 | 0.18248 | 0.0 | 76.72 Neigh | 0.019706 | 0.019706 | 0.019706 | 0.0 | 8.29 Comm | 0.0096974 | 0.0096974 | 0.0096974 | 0.0 | 4.08 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.15 Other | | 0.02551 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 890220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890220 -516.57786 -516.57786 -180.75662 -517.96275 -219.36945 195.06232 -516.57786 0 890300 -516.57803 -516.57803 -1.9067797 -5.5943925 -1.5494111 1.4234646 -516.57803 0 890400 -516.57803 -516.57803 0.43763264 0.49633666 0.42672193 0.38983932 -516.57803 0 890500 -516.57803 -516.57803 0.12452039 0.068264767 0.091613053 0.21368334 -516.57803 0 890600 -516.57803 -516.57803 -1.2752076e-05 -0.00033785164 0.0031243861 -0.0028247907 -516.57803 0 890700 -516.57803 -516.57803 0.00016024907 0.00012695716 0.00014423525 0.00020955481 -516.57803 0 890775 -516.57803 -516.57803 -1.8551212e-07 3.7355981e-08 -3.2331715e-07 -2.7057518e-07 -516.57803 0 Loop time of 0.241701 on 1 procs for 555 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.577863494 -516.578029559 -516.578029559 Force two-norm initial, final = 0.476345 9.70288e-10 Force max component initial, final = 0.411723 2.56987e-10 Final line search alpha, max atom move = 1 2.56987e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20091 | 0.20091 | 0.20091 | 0.0 | 83.12 Neigh | 0.003418 | 0.003418 | 0.003418 | 0.0 | 1.41 Comm | 0.0089817 | 0.0089817 | 0.0089817 | 0.0 | 3.72 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.04 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.17 Other | | 0.0279 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 890775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890775 -516.60698 -516.60698 -204.94008 -458.95964 -191.69074 35.830158 -516.60698 0 890800 -516.60702 -516.60702 -0.28392487 -0.25398906 -0.21703376 -0.3807518 -516.60702 0 890900 -516.60702 -516.60702 -0.043550465 -0.064213719 -0.0078970492 -0.058540626 -516.60702 0 891000 -516.60702 -516.60702 -3.7479602e-05 -0.00016421227 0.00031913619 -0.00026736273 -516.60702 0 891100 -516.60702 -516.60702 -2.5660005e-06 1.3822787e-06 -4.7106939e-06 -4.3695861e-06 -516.60702 0 891200 -516.60702 -516.60702 4.624743e-08 1.6226711e-08 7.8523337e-08 4.3992241e-08 -516.60702 0 891230 -516.60702 -516.60702 2.3455856e-10 -1.8828927e-08 1.0522302e-08 9.0103012e-09 -516.60702 0 Loop time of 0.192421 on 1 procs for 455 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.606984596 -516.607018351 -516.607018351 Force two-norm initial, final = 0.396611 2.03148e-11 Force max component initial, final = 0.364793 1.49662e-11 Final line search alpha, max atom move = 1 1.49662e-11 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16176 | 0.16176 | 0.16176 | 0.0 | 84.06 Neigh | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.25 Comm | 0.0070972 | 0.0070972 | 0.0070972 | 0.0 | 3.69 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.03 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.17 Other | | 0.0227 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 891230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891230 -516.62924 -516.62924 -242.38486 -432.91979 -168.01481 -126.21999 -516.62924 0 891300 -516.62929 -516.62929 0.6796629 0.58724158 0.5312671 0.92048003 -516.62929 0 891400 -516.62929 -516.62929 0.279963 0.35972256 0.2759658 0.20420065 -516.62929 0 891500 -516.62929 -516.62929 -0.034985434 -0.049591572 0.0054419369 -0.060806666 -516.62929 0 891600 -516.62929 -516.62929 -0.0079663192 -0.0080894614 -0.0084849477 -0.0073245485 -516.62929 0 891700 -516.62929 -516.62929 -8.2215413e-06 -8.8154041e-06 -7.0977108e-06 -8.751509e-06 -516.62929 0 891800 -516.62929 -516.62929 1.7275846e-08 -5.6548296e-09 5.0206928e-08 7.2754395e-09 -516.62929 0 891842 -516.62929 -516.62929 -3.1872188e-09 -2.242221e-08 -4.7906259e-09 1.7651179e-08 -516.62929 0 Loop time of 0.262744 on 1 procs for 612 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.62923836 -516.629294648 -516.629294648 Force two-norm initial, final = 0.383401 2.31985e-11 Force max component initial, final = 0.34406 1.78199e-11 Final line search alpha, max atom move = 1 1.78199e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21905 | 0.21905 | 0.21905 | 0.0 | 83.37 Neigh | 0.0024538 | 0.0024538 | 0.0024538 | 0.0 | 0.93 Comm | 0.0098653 | 0.0098653 | 0.0098653 | 0.0 | 3.75 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.18 Other | | 0.03084 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891842 -516.64181 -516.64181 -150.48282 -268.87873 -101.53425 -81.03548 -516.64181 0 891900 -516.64183 -516.64183 -0.15963189 0.11078237 -0.2798701 -0.30980793 -516.64183 0 892000 -516.64183 -516.64183 -0.10563927 0.0035542034 -0.050402392 -0.27006962 -516.64183 0 892100 -516.64183 -516.64183 -0.029918631 0.040306038 -0.053795304 -0.076266628 -516.64183 0 892200 -516.64183 -516.64183 -0.022651618 -0.079251344 0.023356875 -0.012060384 -516.64183 0 892215 -516.64183 -516.64183 -0.020901223 -0.019614784 -0.02134146 -0.021747426 -516.64183 0 Loop time of 0.157524 on 1 procs for 373 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 = -516.641809405 -516.641831995 -516.641831995 Force two-norm initial, final = 0.237928 2.93886e-05 Force max component initial, final = 0.213662 1.72799e-05 Final line search alpha, max atom move = 1 1.72799e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13265 | 0.13265 | 0.13265 | 0.0 | 84.21 Neigh | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.30 Comm | 0.0057149 | 0.0057149 | 0.0057149 | 0.0 | 3.63 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.03 Modify | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.18 Other | | 0.01835 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 892215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892215 -516.64542 -516.64542 -38.587656 -73.738364 -28.573675 -13.450929 -516.64542 0 892300 -516.64542 -516.64542 -0.21676867 -0.086878517 -0.29263484 -0.27079265 -516.64542 0 892400 -516.64542 -516.64542 0.0026884134 -0.0072670477 -0.028478532 0.043810819 -516.64542 0 892500 -516.64542 -516.64542 0.00071314142 0.00079234812 0.00082421696 0.00052285918 -516.64542 0 892600 -516.64542 -516.64542 -1.6548123e-05 6.0883932e-07 -1.8146605e-06 -4.8438548e-05 -516.64542 0 892700 -516.64542 -516.64542 -4.8651973e-09 -1.1382433e-08 1.8729734e-09 -5.0861323e-09 -516.64542 0 892747 -516.64542 -516.64542 -6.1109073e-09 -7.1603049e-09 3.589407e-09 -1.4761824e-08 -516.64542 0 Loop time of 0.222111 on 1 procs for 532 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 = -516.645417574 -516.645418555 -516.645418555 Force two-norm initial, final = 0.0637881 1.40775e-11 Force max component initial, final = 0.0585907 1.17291e-11 Final line search alpha, max atom move = 1 1.17291e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18756 | 0.18756 | 0.18756 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008038 | 0.008038 | 0.008038 | 0.0 | 3.62 Output | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.03 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.16 Other | | 0.02609 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892747 -516.64061 -516.64061 53.051569 100.24323 38.573196 20.338278 -516.64061 0 892800 -516.64061 -516.64061 -0.22979965 -0.1988687 -0.38053796 -0.10999227 -516.64061 0 892900 -516.64061 -516.64061 -0.018523633 0.021519674 0.011651252 -0.088741826 -516.64061 0 893000 -516.64061 -516.64061 1.3705827e-05 -8.7668854e-06 0.00013038574 -8.050137e-05 -516.64061 0 893100 -516.64061 -516.64061 -2.2767708e-06 1.5281e-05 -2.1820704e-06 -1.9929242e-05 -516.64061 0 893200 -516.64061 -516.64061 -4.6360486e-08 -4.580491e-09 -1.9376119e-08 -1.1512485e-07 -516.64061 0 893201 -516.64061 -516.64061 -1.5912097e-08 -3.6636616e-08 -1.352391e-08 2.4242352e-09 -516.64061 0 Loop time of 0.197502 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 = -516.640607956 -516.640609941 -516.640609941 Force two-norm initial, final = 0.0869491 3.29093e-11 Force max component initial, final = 0.0796492 2.91099e-11 Final line search alpha, max atom move = 1 2.91099e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.166 | 0.166 | 0.166 | 0.0 | 84.05 Neigh | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.24 Comm | 0.0071416 | 0.0071416 | 0.0071416 | 0.0 | 3.62 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.04 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.18 Other | | 0.02344 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 893201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893201 -516.62667 -516.62667 167.26239 297.27944 112.26949 92.238232 -516.62667 0 893300 -516.6267 -516.6267 0.54390819 -0.2864956 0.95892166 0.95929849 -516.6267 0 893400 -516.6267 -516.6267 0.1703334 0.4793816 -0.21137788 0.24299647 -516.6267 0 893500 -516.6267 -516.6267 0.0745114 0.17317797 -0.060471271 0.1108275 -516.6267 0 893600 -516.6267 -516.6267 0.012091833 0.021009274 0.0058662265 0.0093999987 -516.6267 0 893700 -516.6267 -516.6267 1.948329e-05 -0.00012603926 2.734411e-05 0.00015714502 -516.6267 0 893800 -516.6267 -516.6267 -2.763892e-07 -3.9845672e-07 -2.4756704e-07 -1.8314385e-07 -516.6267 0 893870 -516.6267 -516.6267 -1.6613033e-08 3.4168259e-08 -1.0609328e-08 -7.3398031e-08 -516.6267 0 Loop time of 0.30432 on 1 procs for 669 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 = -516.626669102 -516.626697868 -516.626697868 Force two-norm initial, final = 0.26367 6.69594e-11 Force max component initial, final = 0.236213 5.83261e-11 Final line search alpha, max atom move = 1 5.83261e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25443 | 0.25443 | 0.25443 | 0.0 | 83.61 Neigh | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 0.48 Comm | 0.01143 | 0.01143 | 0.01143 | 0.0 | 3.76 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.17 Other | | 0.03638 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893870 -516.60307 -516.60307 240.92333 440.38211 173.01595 109.37193 -516.60307 0 893900 -516.60312 -516.60312 1.5261613 -3.8319622 -1.105657 9.516103 -516.60312 0 894000 -516.60312 -516.60312 -0.92399298 -0.61881487 -1.8376703 -0.31549376 -516.60312 0 894100 -516.60312 -516.60312 0.013712354 0.20268905 -0.012119775 -0.14943221 -516.60312 0 894182 -516.60312 -516.60312 0.0088504434 0.013004447 0.0088991167 0.0046477671 -516.60312 0 Loop time of 0.146281 on 1 procs for 312 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 = -516.603072879 -516.603122155 -516.603122155 Force two-norm initial, final = 0.386569 1.59667e-05 Force max component initial, final = 0.349951 1.0334e-05 Final line search alpha, max atom move = 1 1.0334e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12034 | 0.12034 | 0.12034 | 0.0 | 82.26 Neigh | 0.002861 | 0.002861 | 0.002861 | 0.0 | 1.96 Comm | 0.0055025 | 0.0055025 | 0.0055025 | 0.0 | 3.76 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.04 Modify | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.17 Other | | 0.01727 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894182 -516.57363 -516.57363 201.19202 465.00428 195.33666 -56.764879 -516.57363 0 894200 -516.57367 -516.57367 -0.58066131 2.4008943 -0.65612597 -3.4867523 -516.57367 0 894300 -516.57367 -516.57367 0.22015816 0.34825803 0.2365327 0.075683744 -516.57367 0 894387 -516.57367 -516.57367 -0.003451031 -0.003770601 -0.0034085543 -0.0031739378 -516.57367 0 Loop time of 0.0979552 on 1 procs for 205 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.573629515 -516.573672267 -516.573672267 Force two-norm initial, final = 0.403848 7.1249e-06 Force max component initial, final = 0.369565 2.99658e-06 Final line search alpha, max atom move = 1 2.99658e-06 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080734 | 0.080734 | 0.080734 | 0.0 | 82.42 Neigh | 0.001719 | 0.001719 | 0.001719 | 0.0 | 1.75 Comm | 0.0036688 | 0.0036688 | 0.0036688 | 0.0 | 3.75 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.04 Modify | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.18 Other | | 0.01162 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 894387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894387 -516.54417 -516.54417 189.45983 537.02797 226.70517 -195.35366 -516.54417 0 894400 -516.54433 -516.54433 -22.307303 -1.5437881 -28.06131 -37.316811 -516.54433 0 894500 -516.54435 -516.54435 3.91901 1.7567301 5.2095002 4.7907997 -516.54435 0 894600 -516.54435 -516.54435 0.1774235 0.11495253 0.053829008 0.36348897 -516.54435 0 894700 -516.54435 -516.54435 0.012315465 -0.058459436 0.040788103 0.054617729 -516.54435 0 894800 -516.54435 -516.54435 0.00045881856 0.00099169641 0.00090898324 -0.00052422397 -516.54435 0 894888 -516.54435 -516.54435 4.1134119e-06 2.9473583e-05 -1.371439e-05 -3.4189573e-06 -516.54435 0 Loop time of 0.22672 on 1 procs for 501 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 = -516.544170099 -516.544352708 -516.544352708 Force two-norm initial, final = 0.491661 3.79669e-08 Force max component initial, final = 0.426849 2.34246e-08 Final line search alpha, max atom move = 1 2.34246e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18583 | 0.18583 | 0.18583 | 0.0 | 81.97 Neigh | 0.0059297 | 0.0059297 | 0.0059297 | 0.0 | 2.62 Comm | 0.0086167 | 0.0086167 | 0.0086167 | 0.0 | 3.80 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.16 Other | | 0.02591 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894888 -516.52007 -516.52007 200.87932 649.78156 261.82002 -308.96363 -516.52007 0 894900 -516.52043 -516.52043 106.06001 122.98927 199.62575 -4.4349941 -516.52043 0 895000 -516.52051 -516.52051 -2.2740391 -1.7849677 -0.31384001 -4.7233095 -516.52051 0 895100 -516.52051 -516.52051 0.70189669 0.21271746 1.0710516 0.82192105 -516.52051 0 895200 -516.52051 -516.52051 0.53110994 0.45978116 0.73862379 0.39492487 -516.52051 0 895300 -516.52051 -516.52051 -0.082517536 -0.07809031 0.52383486 -0.69329716 -516.52051 0 895400 -516.52051 -516.52051 -0.00119038 0.0060693666 0.0076249226 -0.017265429 -516.52051 0 895436 -516.52051 -516.52051 -3.4078524e-05 -2.872327e-05 -3.3461211e-05 -4.0051091e-05 -516.52051 0 Loop time of 0.266345 on 1 procs for 548 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 = -516.520070418 -516.520509865 -516.520509865 Force two-norm initial, final = 0.61423 6.32788e-08 Force max component initial, final = 0.516509 3.18437e-08 Final line search alpha, max atom move = 1 3.18437e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2158 | 0.2158 | 0.2158 | 0.0 | 81.02 Neigh | 0.011643 | 0.011643 | 0.011643 | 0.0 | 4.37 Comm | 0.0098052 | 0.0098052 | 0.0098052 | 0.0 | 3.68 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.05 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.16 Other | | 0.02853 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 895436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895436 -516.50783 -516.50783 140.33984 730.64492 237.74725 -547.37265 -516.50783 0 895500 -516.50927 -516.50927 0.92875749 -12.826789 12.402785 3.2102768 -516.50927 0 895600 -516.50931 -516.50931 0.028109328 0.95629479 2.9329081 -3.8048749 -516.50931 0 895700 -516.50931 -516.50931 0.0070289771 -0.073917778 0.087190783 0.0078139256 -516.50931 0 895800 -516.50931 -516.50931 0.0010466813 -0.0014915118 -0.0017095573 0.0063411129 -516.50931 0 895900 -516.50931 -516.50931 0.00031722761 -0.0027507402 0.0023164368 0.0013859862 -516.50931 0 896000 -516.50931 -516.50931 3.2340035e-05 0.0019075038 -0.00051778348 -0.0012927002 -516.50931 0 896100 -516.50931 -516.50931 1.4430625e-05 5.1648303e-05 -7.1144694e-05 6.2788267e-05 -516.50931 0 896200 -516.50931 -516.50931 -3.6082975e-06 -4.3795016e-06 -3.8137157e-06 -2.6316751e-06 -516.50931 0 896300 -516.50931 -516.50931 -6.3978882e-08 -1.1033651e-07 -1.0380451e-09 -8.0562089e-08 -516.50931 0 896331 -516.50931 -516.50931 2.8598698e-08 5.8724841e-08 6.7150928e-11 2.7004102e-08 -516.50931 0 Loop time of 0.440098 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 = -516.507833996 -516.509310439 -516.509310439 Force two-norm initial, final = 0.763271 5.15864e-11 Force max component initial, final = 0.580822 4.66703e-11 Final line search alpha, max atom move = 1 4.66703e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35782 | 0.35782 | 0.35782 | 0.0 | 81.30 Neigh | 0.018306 | 0.018306 | 0.018306 | 0.0 | 4.16 Comm | 0.015979 | 0.015979 | 0.015979 | 0.0 | 3.63 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.15 Other | | 0.04718 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896331 -516.51794 -516.51794 11.882372 799.37299 143.15453 -906.8804 -516.51794 0 896400 -516.522 -516.522 21.598479 6.112534 40.313464 18.369439 -516.522 0 896500 -516.52228 -516.52228 1.564583 1.8612315 2.1969432 0.63557445 -516.52228 0 896600 -516.52229 -516.52229 0.056109928 -0.35150259 0.38584881 0.13398356 -516.52229 0 896700 -516.52229 -516.52229 0.00704955 0.006707874 0.088550812 -0.074110036 -516.52229 0 896800 -516.52229 -516.52229 1.0846613e-06 -0.00012858509 0.00013419759 -2.3585122e-06 -516.52229 0 896900 -516.52229 -516.52229 2.3253898e-06 1.5515939e-05 6.7244053e-06 -1.5264175e-05 -516.52229 0 897000 -516.52229 -516.52229 5.1516972e-09 9.8875663e-07 -6.480444e-07 -3.2525714e-07 -516.52229 0 897100 -516.52229 -516.52229 7.1820666e-10 4.8562502e-09 5.5964523e-09 -8.2980825e-09 -516.52229 0 897180 -516.52229 -516.52229 -2.8002729e-09 4.5252457e-09 -1.6539854e-09 -1.1272079e-08 -516.52229 0 Loop time of 0.403951 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.517939204 -516.522285369 -516.522285369 Force two-norm initial, final = 0.99505 1.02703e-11 Force max component initial, final = 0.720876 8.96217e-12 Final line search alpha, max atom move = 1 8.96217e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32724 | 0.32724 | 0.32724 | 0.0 | 81.01 Neigh | 0.018972 | 0.018972 | 0.018972 | 0.0 | 4.70 Comm | 0.014623 | 0.014623 | 0.014623 | 0.0 | 3.62 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.03 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.17 Other | | 0.04234 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 897180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897180 -516.55358 -516.55358 59.687309 1040.992 88.520751 -950.45084 -516.55358 0 897200 -516.55756 -516.55756 69.370717 31.145546 104.81512 72.151481 -516.55756 0 897300 -516.55848 -516.55848 -14.326261 -15.799476 -23.291467 -3.8878397 -516.55848 0 897400 -516.5585 -516.5585 8.5539428 10.751832 14.306023 0.60397315 -516.5585 0 897500 -516.5585 -516.5585 0.79069776 0.048275108 1.045219 1.2785991 -516.5585 0 897600 -516.5585 -516.5585 -0.055990201 -0.037140695 -0.049743007 -0.081086901 -516.5585 0 897700 -516.5585 -516.5585 -0.0011663233 -0.0011661508 -0.0010258887 -0.0013069304 -516.5585 0 897706 -516.5585 -516.5585 -7.0628822e-05 -0.00017312286 -7.3185404e-05 3.4421794e-05 -516.5585 0 Loop time of 0.256922 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 = -516.553584122 -516.558498848 -516.558498848 Force two-norm initial, final = 1.14882 1.78932e-07 Force max component initial, final = 0.827273 1.37499e-07 Final line search alpha, max atom move = 1 1.37499e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19994 | 0.19994 | 0.19994 | 0.0 | 77.82 Neigh | 0.018024 | 0.018024 | 0.018024 | 0.0 | 7.02 Comm | 0.010199 | 0.010199 | 0.010199 | 0.0 | 3.97 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.16 Other | | 0.02825 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 897706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897706 -516.61055 -516.61055 -92.305393 786.29861 45.177948 -1108.3927 -516.61055 0 897800 -516.61716 -516.61716 -41.109219 -103.96799 1.301651 -20.661317 -516.61716 0 897900 -516.61728 -516.61728 2.2609852 1.8394573 1.5927491 3.3507491 -516.61728 0 898000 -516.61728 -516.61728 4.3924959 5.5069199 9.2446395 -1.5740717 -516.61728 0 898100 -516.61728 -516.61728 0.060617093 0.13241251 0.036297056 0.013141715 -516.61728 0 898163 -516.61728 -516.61728 -0.0045613118 -0.03853676 0.04018865 -0.015335826 -516.61728 0 Loop time of 0.2379 on 1 procs for 457 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 = -516.610552727 -516.617282811 -516.617282811 Force two-norm initial, final = 1.11784 4.72907e-05 Force max component initial, final = 0.880628 3.19203e-05 Final line search alpha, max atom move = 1 3.19203e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1774 | 0.1774 | 0.1774 | 0.0 | 74.57 Neigh | 0.023703 | 0.023703 | 0.023703 | 0.0 | 9.96 Comm | 0.010095 | 0.010095 | 0.010095 | 0.0 | 4.24 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.03 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.15 Other | | 0.02629 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 898163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898163 -516.69273 -516.69273 -324.16804 358.20052 0.70171168 -1331.4064 -516.69273 0 898200 -516.70124 -516.70124 -379.33915 -255.44785 -533.9724 -348.5972 -516.70124 0 898300 -516.70187 -516.70187 2.5415306 2.9816916 3.217386 1.4255143 -516.70187 0 898400 -516.70191 -516.70191 -1.3329467 -1.1543143 0.0095220613 -2.8540478 -516.70191 0 898500 -516.70192 -516.70192 0.082217786 0.85002196 -0.69324036 0.089871752 -516.70192 0 898600 -516.70192 -516.70192 -0.50629403 -0.78308827 -0.47557712 -0.2602167 -516.70192 0 898700 -516.70192 -516.70192 -0.017538537 -0.072386016 -0.0038120422 0.023582446 -516.70192 0 898800 -516.70192 -516.70192 -2.7983861e-05 5.6460257e-05 -0.00018711076 4.6698925e-05 -516.70192 0 898900 -516.70192 -516.70192 2.1493911e-08 3.4700277e-07 8.6661555e-07 -1.1491366e-06 -516.70192 0 899000 -516.70192 -516.70192 -4.3030688e-09 -1.360478e-08 -4.3943052e-09 5.0898789e-09 -516.70192 0 899016 -516.70192 -516.70192 -1.2744857e-08 -1.3930203e-08 -9.4959244e-09 -1.4808443e-08 -516.70192 0 Loop time of 0.444849 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 = -516.692733852 -516.701915268 -516.701915268 Force two-norm initial, final = 1.14897 2.21422e-11 Force max component initial, final = 1.05742 1.17625e-11 Final line search alpha, max atom move = 1 1.17625e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34871 | 0.34871 | 0.34871 | 0.0 | 78.39 Neigh | 0.024608 | 0.024608 | 0.024608 | 0.0 | 5.53 Comm | 0.01771 | 0.01771 | 0.01771 | 0.0 | 3.98 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.04 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.17 Other | | 0.05289 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 899016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899016 -516.79764 -516.79764 -432.76037 -105.57321 112.37852 -1305.0864 -516.79764 0 899100 -516.80489 -516.80489 -51.91949 -115.68672 -45.603177 5.5314317 -516.80489 0 899200 -516.80495 -516.80495 6.5688501 2.6752583 4.881843 12.149449 -516.80495 0 899300 -516.80495 -516.80495 0.3610462 0.93153006 0.20675101 -0.055142475 -516.80495 0 899393 -516.80495 -516.80495 0.0045947494 0.0077279672 0.0065674139 -0.00051113287 -516.80495 0 Loop time of 0.201233 on 1 procs for 377 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 = -516.797635101 -516.80495377 -516.80495377 Force two-norm initial, final = 1.09853 4.89144e-05 Force max component initial, final = 1.036 9.30102e-06 Final line search alpha, max atom move = 1 9.30102e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1449 | 0.1449 | 0.1449 | 0.0 | 72.01 Neigh | 0.025739 | 0.025739 | 0.025739 | 0.0 | 12.79 Comm | 0.0088177 | 0.0088177 | 0.0088177 | 0.0 | 4.38 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.14 Other | | 0.02143 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 899393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899393 -516.90639 -516.90639 -504.67611 -529.10855 210.84749 -1195.7673 -516.90639 0 899400 -516.91002 -516.91002 7.2969348 -114.48707 -20.350815 156.72869 -516.91002 0 899500 -516.91164 -516.91164 32.105512 72.27031 -25.200326 49.246553 -516.91164 0 899600 -516.91167 -516.91167 0.27205953 2.8467211 -0.20256306 -1.8279794 -516.91167 0 899700 -516.91167 -516.91167 -2.1384894 -3.5838977 -1.0797957 -1.7517748 -516.91167 0 899800 -516.91167 -516.91167 0.17440709 0.17736061 0.074109537 0.27175111 -516.91167 0 899900 -516.91167 -516.91167 0.0007451543 0.00055582217 0.0019996081 -0.00031996742 -516.91167 0 900000 -516.91167 -516.91167 2.9960346e-05 3.4756345e-05 3.8129389e-05 1.6995305e-05 -516.91167 0 900100 -516.91167 -516.91167 1.0246038e-07 4.4429733e-07 6.3239699e-07 -7.6931319e-07 -516.91167 0 900200 -516.91167 -516.91167 -1.9733239e-08 -3.187915e-08 -2.4705477e-08 -2.6150882e-09 -516.91167 0 900242 -516.91167 -516.91167 2.2969128e-09 3.7098677e-09 -1.2629823e-09 4.4438529e-09 -516.91167 0 Loop time of 0.437505 on 1 procs for 849 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.906394292 -516.911673735 -516.911673735 Force two-norm initial, final = 1.09666 7.15267e-12 Force max component initial, final = 0.948833 3.52625e-12 Final line search alpha, max atom move = 1 3.52625e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3422 | 0.3422 | 0.3422 | 0.0 | 78.22 Neigh | 0.024156 | 0.024156 | 0.024156 | 0.0 | 5.52 Comm | 0.017583 | 0.017583 | 0.017583 | 0.0 | 4.02 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.17 Other | | 0.05269 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 94 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900242 -516.99986 -516.99986 -493.79857 -739.84441 238.9321 -980.48338 -516.99986 0 900300 -517.00298 -517.00298 26.354505 22.962062 33.702457 22.398996 -517.00298 0 900400 -517.00305 -517.00305 -11.736811 -24.13039 -5.5467462 -5.5332983 -517.00305 0 900500 -517.00306 -517.00306 0.078096962 0.14131444 -0.19538378 0.28836022 -517.00306 0 900600 -517.00306 -517.00306 -0.018450195 -0.022035873 -0.019470966 -0.013843744 -517.00306 0 900668 -517.00306 -517.00306 5.5303887e-05 0.0016321018 2.1212349e-05 -0.0014874025 -517.00306 0 Loop time of 0.229019 on 1 procs for 426 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.999855395 -517.003056897 -517.003056897 Force two-norm initial, final = 1.02413 4.27518e-06 Force max component initial, final = 0.777734 1.29453e-06 Final line search alpha, max atom move = 1 1.29453e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1692 | 0.1692 | 0.1692 | 0.0 | 73.88 Neigh | 0.023996 | 0.023996 | 0.023996 | 0.0 | 10.48 Comm | 0.0097613 | 0.0097613 | 0.0097613 | 0.0 | 4.26 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.16 Other | | 0.02563 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 900668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900668 -517.0617 -517.0617 -367.39025 -758.56276 321.97723 -665.58521 -517.0617 0 900700 -517.06299 -517.06299 19.069348 50.476928 34.345169 -27.614052 -517.06299 0 900800 -517.0631 -517.0631 0.016949783 0.33155147 0.078356137 -0.35905826 -517.0631 0 900900 -517.0631 -517.0631 0.34974674 0.3882943 0.57229943 0.088646491 -517.0631 0 901000 -517.0631 -517.0631 0.25003868 -0.025472617 0.471352 0.30423666 -517.0631 0 901100 -517.0631 -517.0631 0.020422018 0.039258432 -0.024782282 0.046789902 -517.0631 0 901171 -517.0631 -517.0631 -0.0037694016 -0.0031179601 -0.0025778074 -0.0056124372 -517.0631 0 Loop time of 0.24628 on 1 procs for 503 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 = -517.061701785 -517.063095821 -517.063095821 Force two-norm initial, final = 0.85586 7.66136e-06 Force max component initial, final = 0.601529 4.45044e-06 Final line search alpha, max atom move = 1 4.45044e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19886 | 0.19886 | 0.19886 | 0.0 | 80.75 Neigh | 0.010309 | 0.010309 | 0.010309 | 0.0 | 4.19 Comm | 0.0091565 | 0.0091565 | 0.0091565 | 0.0 | 3.72 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.17 Other | | 0.02745 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901171 -517.08226 -517.08226 -166.1267 -677.07861 470.34477 -291.64624 -517.08226 0 901200 -517.08256 -517.08256 -2.7125229 -1.2452535 -10.672137 3.7798224 -517.08256 0 901300 -517.08258 -517.08258 -0.83176016 -2.2390915 -0.25006154 -0.0061274896 -517.08258 0 901400 -517.08258 -517.08258 -0.89211071 -1.9408064 -0.93194185 0.19641611 -517.08258 0 901500 -517.08258 -517.08258 -0.21505201 -0.045164179 -0.59283176 -0.0071600878 -517.08258 0 901600 -517.08258 -517.08258 0.043113891 0.033430706 0.055883303 0.040027665 -517.08258 0 901700 -517.08258 -517.08258 0.0094150667 0.027823625 -0.0040886285 0.0045102034 -517.08258 0 901800 -517.08258 -517.08258 -0.00097686945 0.0025628246 9.2352867e-05 -0.0055857858 -517.08258 0 901831 -517.08258 -517.08258 0.0001064731 -0.0027742971 0.00084211722 0.0022515992 -517.08258 0 Loop time of 0.312451 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.082263596 -517.082580557 -517.082580557 Force two-norm initial, final = 0.695987 2.95316e-06 Force max component initial, final = 0.536805 2.19995e-06 Final line search alpha, max atom move = 1 2.19995e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26142 | 0.26142 | 0.26142 | 0.0 | 83.67 Neigh | 0.0048559 | 0.0048559 | 0.0048559 | 0.0 | 1.55 Comm | 0.010959 | 0.010959 | 0.010959 | 0.0 | 3.51 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.04 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.16 Other | | 0.03459 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 901831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901831 -517.05869 -517.05869 -3.3200705 -571.06066 503.27607 57.824373 -517.05869 0 901845 -517.05883 -517.05883 1.0221676 -2.3839288 2.2488685 3.2015632 -517.05883 0 Loop time of 0.0137849 on 1 procs for 14 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -517.058691603 -517.058834278 -517.058834278 Force two-norm initial, final = 0.606075 0.00515999 Force max component initial, final = 0.452712 0.00253801 Final line search alpha, max atom move = 0.000244141 6.19631e-07 Iterations, force evaluations = 14 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010379 | 0.010379 | 0.010379 | 0.0 | 75.29 Neigh | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 10.07 Comm | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 4.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.19 Other | | 0.001373 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901845 -517.00164 -517.00164 158.22004 -436.90689 496.80146 414.76556 -517.00164 0 901900 -517.00234 -517.00234 -3.7146507 -4.6530319 -5.4882513 -1.002669 -517.00234 0 902000 -517.00238 -517.00238 0.030873161 0.029458383 0.0596852 0.0034759005 -517.00238 0 902100 -517.00238 -517.00238 -0.56760905 -0.58806072 -1.1628431 0.048076709 -517.00238 0 902200 -517.00238 -517.00238 0.049893854 0.046607688 0.062663984 0.040409889 -517.00238 0 902300 -517.00238 -517.00238 -0.068965898 -0.03973259 -0.082132844 -0.08503226 -517.00238 0 902400 -517.00238 -517.00238 -0.00056065385 0.0011724184 0.00041960369 -0.0032739836 -517.00238 0 902500 -517.00238 -517.00238 1.4215119e-05 5.5713872e-05 2.2301677e-05 -3.5370192e-05 -517.00238 0 902574 -517.00238 -517.00238 -7.0152798e-05 -5.3881628e-05 -9.1228151e-05 -6.5348616e-05 -517.00238 0 Loop time of 0.323185 on 1 procs for 729 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 = -517.001641467 -517.002377646 -517.002377646 Force two-norm initial, final = 0.629959 1.11034e-07 Force max component initial, final = 0.393843 7.23144e-08 Final line search alpha, max atom move = 1 7.23144e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25537 | 0.25537 | 0.25537 | 0.0 | 79.02 Neigh | 0.015628 | 0.015628 | 0.015628 | 0.0 | 4.84 Comm | 0.013385 | 0.013385 | 0.013385 | 0.0 | 4.14 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.17 Other | | 0.03816 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 902574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902574 -516.92284 -516.92284 296.06315 -342.43418 473.81316 756.81047 -516.92284 0 902600 -516.92451 -516.92451 -12.105357 -6.0113411 -16.625293 -13.679436 -516.92451 0 902700 -516.92468 -516.92468 10.23433 -4.3068088 21.221068 13.788732 -516.92468 0 902800 -516.92468 -516.92468 0.12073757 0.13171187 1.0752849 -0.84478405 -516.92468 0 902900 -516.92469 -516.92469 0.412878 0.70994129 -0.11766495 0.64635768 -516.92469 0 903000 -516.92469 -516.92469 -0.09702204 -0.11242412 -0.17763701 -0.0010049939 -516.92469 0 903100 -516.92469 -516.92469 -0.0011370246 -0.0015310808 -6.1888213e-05 -0.0018181046 -516.92469 0 903200 -516.92469 -516.92469 -3.4035898e-05 -8.8573829e-05 -8.9481019e-06 -4.5857642e-06 -516.92469 0 903300 -516.92469 -516.92469 -2.1739045e-07 -1.3179743e-07 -4.2093442e-07 -9.9439514e-08 -516.92469 0 903327 -516.92469 -516.92469 2.1525009e-08 2.0837643e-07 2.4062085e-07 -3.8442225e-07 -516.92469 0 Loop time of 0.351526 on 1 procs for 753 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.922841271 -516.92468528 -516.92468528 Force two-norm initial, final = 0.781069 6.78893e-10 Force max component initial, final = 0.600029 3.04776e-10 Final line search alpha, max atom move = 1 3.04776e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28313 | 0.28313 | 0.28313 | 0.0 | 80.54 Neigh | 0.0090663 | 0.0090663 | 0.0090663 | 0.0 | 2.58 Comm | 0.014045 | 0.014045 | 0.014045 | 0.0 | 4.00 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.04 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.17 Other | | 0.04455 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903327 -516.83564 -516.83564 472.24377 -118.9772 489.3935 1046.315 -516.83564 0 903400 -516.83915 -516.83915 -11.206643 -7.4625327 -17.374649 -8.782747 -516.83915 0 903500 -516.83919 -516.83919 -3.3923272 -4.2060089 -3.2996638 -2.6713089 -516.83919 0 903600 -516.83919 -516.83919 -1.8015303 -2.5850678 -6.4892713 3.6697484 -516.83919 0 903700 -516.83919 -516.83919 -0.077523537 0.61884861 -0.18107727 -0.67034195 -516.83919 0 903800 -516.83919 -516.83919 0.11159879 0.13034482 0.1166895 0.087762037 -516.83919 0 903900 -516.83919 -516.83919 -0.0046478147 -0.044187267 -0.035123596 0.065367419 -516.83919 0 903961 -516.83919 -516.83919 -0.0024716791 -0.0051804774 0.030481015 -0.032715575 -516.83919 0 Loop time of 0.301046 on 1 procs for 634 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.83564362 -516.839192032 -516.839192032 Force two-norm initial, final = 0.955976 5.52581e-05 Force max component initial, final = 0.829725 2.59439e-05 Final line search alpha, max atom move = 1 2.59439e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23257 | 0.23257 | 0.23257 | 0.0 | 77.25 Neigh | 0.019359 | 0.019359 | 0.019359 | 0.0 | 6.43 Comm | 0.012619 | 0.012619 | 0.012619 | 0.0 | 4.19 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.17 Other | | 0.0359 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 903961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903961 -516.75534 -516.75534 697.36462 243.81644 521.7498 1326.5276 -516.75534 0 904000 -516.76101 -516.76101 -52.866687 -252.99687 -12.607527 107.00433 -516.76101 0 904100 -516.76149 -516.76149 1.3468729 -0.20950163 3.6744027 0.57571745 -516.76149 0 904200 -516.76149 -516.76149 0.99983646 -0.83335423 4.0021232 -0.16925958 -516.76149 0 904300 -516.76149 -516.76149 0.32236199 -0.27189602 0.50420309 0.73477891 -516.76149 0 904400 -516.76149 -516.76149 0.047586224 -0.090858214 0.067077817 0.16653907 -516.76149 0 904457 -516.76149 -516.76149 -0.039841616 0.01946068 -0.12005558 -0.018929947 -516.76149 0 Loop time of 0.23555 on 1 procs for 496 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.755337283 -516.76149369 -516.76149369 Force two-norm initial, final = 1.19308 0.000100114 Force max component initial, final = 1.05228 9.52783e-05 Final line search alpha, max atom move = 1 9.52783e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17976 | 0.17976 | 0.17976 | 0.0 | 76.32 Neigh | 0.018216 | 0.018216 | 0.018216 | 0.0 | 7.73 Comm | 0.0098491 | 0.0098491 | 0.0098491 | 0.0 | 4.18 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.17 Other | | 0.02724 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904457 -516.69914 -516.69914 864.44178 657.83844 401.6813 1533.8056 -516.69914 0 904500 -516.70794 -516.70794 -32.16703 -19.321873 -27.622504 -49.556712 -516.70794 0 904600 -516.70854 -516.70854 2.4604755 2.459302 2.2967644 2.6253602 -516.70854 0 904700 -516.70856 -516.70856 0.20209874 1.3336653 -1.5919113 0.86454221 -516.70856 0 904800 -516.70856 -516.70856 0.16826292 0.23349783 -0.071367893 0.34265883 -516.70856 0 904900 -516.70856 -516.70856 0.0004221659 0.0005507236 -0.00061165036 0.0013274245 -516.70856 0 905000 -516.70856 -516.70856 0.00014999163 0.00021549734 0.00030789699 -7.3419418e-05 -516.70856 0 905100 -516.70856 -516.70856 2.4927203e-06 2.8692682e-06 2.4678807e-06 2.141012e-06 -516.70856 0 905200 -516.70856 -516.70856 -6.7079059e-09 9.5016066e-08 9.9282255e-08 -2.1442204e-07 -516.70856 0 905300 -516.70856 -516.70856 -1.1849866e-08 -1.5147632e-08 -1.7283817e-08 -3.1181511e-09 -516.70856 0 905307 -516.70856 -516.70856 -4.4246096e-10 1.2765318e-09 -2.9051534e-10 -2.3133993e-09 -516.70856 0 Loop time of 0.410693 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 = -516.699142842 -516.708564069 -516.708564069 Force two-norm initial, final = 1.41517 3.00338e-12 Force max component initial, final = 1.21733 1.83642e-12 Final line search alpha, max atom move = 1 1.83642e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31743 | 0.31743 | 0.31743 | 0.0 | 77.29 Neigh | 0.024521 | 0.024521 | 0.024521 | 0.0 | 5.97 Comm | 0.017509 | 0.017509 | 0.017509 | 0.0 | 4.26 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.18 Other | | 0.05035 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 95 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 : 905307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905307 -516.67967 -516.67967 719.42986 700.20425 231.4465 1226.6388 -516.67967 0 905400 -516.6856 -516.6856 0.22020117 0.50876802 8.492604 -8.3407686 -516.6856 0 905500 -516.68572 -516.68572 -3.1795077 -10.764468 0.068870258 1.1570751 -516.68572 0 905600 -516.68573 -516.68573 -0.60398316 -0.30556216 -2.002957 0.4965697 -516.68573 0 905700 -516.68573 -516.68573 0.0030387847 0.11299613 0.0048294147 -0.10870919 -516.68573 0 905800 -516.68573 -516.68573 -0.0063802675 0.016260883 0.12657461 -0.1619763 -516.68573 0 905900 -516.68573 -516.68573 -2.5302964e-05 -0.00027082603 -2.0066804e-05 0.00021498394 -516.68573 0 905915 -516.68573 -516.68573 1.7784052e-05 2.0244663e-05 5.304064e-05 -1.9933147e-05 -516.68573 0 Loop time of 0.341488 on 1 procs for 608 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.679671321 -516.685725578 -516.685725578 Force two-norm initial, final = 1.17737 1.11358e-07 Force max component initial, final = 0.974229 4.21539e-08 Final line search alpha, max atom move = 1 4.21539e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25672 | 0.25672 | 0.25672 | 0.0 | 75.18 Neigh | 0.02749 | 0.02749 | 0.02749 | 0.0 | 8.05 Comm | 0.014597 | 0.014597 | 0.014597 | 0.0 | 4.27 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.17 Other | | 0.04199 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905915 -516.67679 -516.67679 359.6865 378.68063 89.559808 610.81907 -516.67679 0 906000 -516.67827 -516.67827 -22.546693 -61.612826 19.039803 -25.067056 -516.67827 0 906100 -516.67829 -516.67829 2.2968775 0.49964819 6.0416073 0.34937686 -516.67829 0 906200 -516.67829 -516.67829 -0.95025502 -0.83866994 -1.2633434 -0.74875167 -516.67829 0 906300 -516.67829 -516.67829 -0.20591889 -0.078361073 -0.30473419 -0.23466141 -516.67829 0 906400 -516.67829 -516.67829 0.00036692607 -0.053922924 0.062998472 -0.0079747705 -516.67829 0 906500 -516.67829 -516.67829 -0.050220129 -0.02684311 -0.051320758 -0.072496519 -516.67829 0 906600 -516.67829 -516.67829 -0.0021593409 0.0035911124 0.0037128254 -0.01378196 -516.67829 0 906700 -516.67829 -516.67829 -0.00029825733 -0.00032040933 -0.00045364132 -0.00012072135 -516.67829 0 906764 -516.67829 -516.67829 -2.9591552e-07 7.1979791e-07 1.7518731e-06 -3.3594176e-06 -516.67829 0 Loop time of 0.424775 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.676787025 -516.678293627 -516.678293627 Force two-norm initial, final = 0.594843 4.1973e-09 Force max component initial, final = 0.485408 2.66991e-09 Final line search alpha, max atom move = 1 2.66991e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33532 | 0.33532 | 0.33532 | 0.0 | 78.94 Neigh | 0.018352 | 0.018352 | 0.018352 | 0.0 | 4.32 Comm | 0.017084 | 0.017084 | 0.017084 | 0.0 | 4.02 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.19 Other | | 0.05308 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 906764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906764 -516.67875 -516.67875 -15.086937 -30.034114 -6.7143362 -8.5123602 -516.67875 0 906800 -516.67875 -516.67875 0.3787141 1.9224633 0.50859756 -1.2949186 -516.67875 0 906900 -516.67875 -516.67875 0.049082705 -0.017497034 0.053228185 0.11151696 -516.67875 0 907000 -516.67875 -516.67875 0.041539936 0.032013604 0.056833764 0.035772439 -516.67875 0 907100 -516.67875 -516.67875 0.026896601 0.04234052 0.038804951 -0.00045566861 -516.67875 0 907200 -516.67875 -516.67875 -0.00015774873 0.00032818991 4.3857736e-05 -0.00084529382 -516.67875 0 907300 -516.67875 -516.67875 -3.767874e-05 2.0370735e-05 -4.7995239e-06 -0.00012860743 -516.67875 0 907400 -516.67875 -516.67875 -4.8714914e-07 -7.5625525e-07 -9.9211392e-07 2.8692175e-07 -516.67875 0 907500 -516.67875 -516.67875 -5.0012436e-09 -1.6713285e-09 -1.2598782e-10 -1.3206414e-08 -516.67875 0 907503 -516.67875 -516.67875 1.3260881e-09 -5.6104347e-10 3.848688e-09 6.906198e-10 -516.67875 0 Loop time of 0.343736 on 1 procs for 739 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 = -516.678746629 -516.678750398 -516.678750398 Force two-norm initial, final = 0.0271425 1.87056e-11 Force max component initial, final = 0.0238746 4.97698e-12 Final line search alpha, max atom move = 1 4.97698e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28432 | 0.28432 | 0.28432 | 0.0 | 82.71 Neigh | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.14 Comm | 0.013261 | 0.013261 | 0.013261 | 0.0 | 3.86 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.04 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.19 Other | | 0.04492 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 907503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907503 -516.68552 -516.68552 -381.03868 -440.34132 -112.07701 -590.69772 -516.68552 0 907600 -516.68716 -516.68716 2.9772713 3.0007265 -1.5465493 7.4776366 -516.68716 0 907700 -516.68717 -516.68717 -0.46827003 1.1887669 -4.0932975 1.4997205 -516.68717 0 907800 -516.68717 -516.68717 0.16628621 0.9398804 0.35705939 -0.79808117 -516.68717 0 907900 -516.68717 -516.68717 -0.06233881 -0.097450425 -0.058897027 -0.030668979 -516.68717 0 908000 -516.68717 -516.68717 0.027082076 0.027313501 0.025051043 0.028881683 -516.68717 0 908100 -516.68717 -516.68717 0.0041270751 -0.0098858345 0.011394085 0.010872975 -516.68717 0 908200 -516.68717 -516.68717 -0.0012616971 0.00056531653 -0.0010863606 -0.0032640472 -516.68717 0 908221 -516.68717 -516.68717 -0.0001247658 -7.9378319e-05 -8.7291017e-05 -0.00020762807 -516.68717 0 Loop time of 0.335925 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 = -516.685524218 -516.687167115 -516.687167115 Force two-norm initial, final = 0.614458 2.72839e-07 Force max component initial, final = 0.469549 1.65026e-07 Final line search alpha, max atom move = 1 1.65026e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26339 | 0.26339 | 0.26339 | 0.0 | 78.41 Neigh | 0.016499 | 0.016499 | 0.016499 | 0.0 | 4.91 Comm | 0.013882 | 0.013882 | 0.013882 | 0.0 | 4.13 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.04 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.17 Other | | 0.04146 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 908221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908221 -516.70585 -516.70585 -652.17806 -665.93493 -275.05093 -1015.5483 -516.70585 0 908300 -516.71071 -516.71071 -13.911339 18.376131 -14.80899 -45.301158 -516.71071 0 908400 -516.71081 -516.71081 0.53655355 0.66041977 -0.16185474 1.1110956 -516.71081 0 908500 -516.71081 -516.71081 -0.090182595 -0.11525334 -0.11453785 -0.040756597 -516.71081 0 908600 -516.71081 -516.71081 -0.0069689234 -0.0079234809 -0.0074388574 -0.0055444319 -516.71081 0 908604 -516.71081 -516.71081 0.00027591309 0.0028590348 0.0030597054 -0.0050910009 -516.71081 0 Loop time of 0.200994 on 1 procs for 383 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 = -516.705846042 -516.710812869 -516.710812869 Force two-norm initial, final = 1.02859 5.4237e-06 Force max component initial, final = 0.807026 4.04482e-06 Final line search alpha, max atom move = 1 4.04482e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14609 | 0.14609 | 0.14609 | 0.0 | 72.69 Neigh | 0.022381 | 0.022381 | 0.022381 | 0.0 | 11.14 Comm | 0.0089462 | 0.0089462 | 0.0089462 | 0.0 | 4.45 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.17 Other | | 0.02316 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 908604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908604 -516.75438 -516.75438 -795.26492 -670.87674 -415.29167 -1299.6264 -516.75438 0 908700 -516.76219 -516.76219 -29.078499 10.338784 -38.50351 -59.070773 -516.76219 0 908800 -516.76223 -516.76223 -7.487743 -5.8906365 -4.4598349 -12.112758 -516.76223 0 908900 -516.76223 -516.76223 0.27032838 2.1034774 -0.47593677 -0.81655548 -516.76223 0 909000 -516.76223 -516.76223 -0.15606201 -0.20936615 -0.1572469 -0.10157297 -516.76223 0 909100 -516.76223 -516.76223 0.0015429797 -0.0060917704 -0.007196582 0.017917292 -516.76223 0 909200 -516.76223 -516.76223 -0.00083970877 -0.010133686 -0.0043103373 0.011924897 -516.76223 0 909300 -516.76223 -516.76223 -0.0089860031 -0.009940425 -0.010992611 -0.0060249727 -516.76223 0 909400 -516.76223 -516.76223 -1.0188072e-06 2.1097236e-05 -6.7967695e-06 -1.7356888e-05 -516.76223 0 909500 -516.76223 -516.76223 7.5117131e-08 -2.3404545e-07 3.988811e-07 6.0515742e-08 -516.76223 0 909551 -516.76223 -516.76223 -3.7906752e-10 -4.6337518e-09 -2.1414385e-09 5.6379878e-09 -516.76223 0 Loop time of 0.457406 on 1 procs for 947 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 = -516.754382504 -516.762234533 -516.762234533 Force two-norm initial, final = 1.26042 1.10143e-11 Force max component initial, final = 1.03225 4.47705e-12 Final line search alpha, max atom move = 1 4.47705e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35198 | 0.35198 | 0.35198 | 0.0 | 76.95 Neigh | 0.03006 | 0.03006 | 0.03006 | 0.0 | 6.57 Comm | 0.01903 | 0.01903 | 0.01903 | 0.0 | 4.16 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.17 Other | | 0.0554 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909551 -516.83027 -516.83027 -622.10221 -258.43401 -485.18226 -1122.6904 -516.83027 0 909600 -516.83541 -516.83541 4.0962332 -51.333603 25.876327 37.745975 -516.83541 0 909700 -516.8356 -516.8356 0.12319306 0.29398287 -3.4289354 3.5045317 -516.8356 0 909800 -516.83561 -516.83561 -0.23466528 -1.6646878 1.170478 -0.20978612 -516.83561 0 909900 -516.83561 -516.83561 -0.32670639 -0.47438818 -0.10168709 -0.40404388 -516.83561 0 910000 -516.83561 -516.83561 -0.00027710187 -0.0013220506 0.0010568663 -0.00056612137 -516.83561 0 910100 -516.83561 -516.83561 -0.00018616223 0.0009520227 -0.00036256128 -0.0011479481 -516.83561 0 910200 -516.83561 -516.83561 -2.1230912e-06 2.9380469e-06 -1.5954671e-05 6.6473504e-06 -516.83561 0 910300 -516.83561 -516.83561 1.7281713e-08 4.019068e-08 6.2079458e-08 -5.0424999e-08 -516.83561 0 910353 -516.83561 -516.83561 4.1592038e-09 2.9707423e-08 -1.3783914e-08 -3.4458979e-09 -516.83561 0 Loop time of 0.393631 on 1 procs for 802 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.830265272 -516.835606231 -516.835606231 Force two-norm initial, final = 1.03906 2.75048e-11 Force max component initial, final = 0.891167 2.35712e-11 Final line search alpha, max atom move = 1 2.35712e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30273 | 0.30273 | 0.30273 | 0.0 | 76.91 Neigh | 0.024626 | 0.024626 | 0.024626 | 0.0 | 6.26 Comm | 0.016837 | 0.016837 | 0.016837 | 0.0 | 4.28 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.04 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.18 Other | | 0.0486 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910353 -516.91245 -516.91245 -427.27784 88.279446 -480.75563 -889.35733 -516.91245 0 910400 -516.91541 -516.91541 -36.876437 30.363858 -90.464027 -50.529143 -516.91541 0 910500 -516.91558 -516.91558 0.07890241 0.015635245 0.61515329 -0.3940813 -516.91558 0 910600 -516.91558 -516.91558 -0.34426309 -0.44439331 -0.92066462 0.33226868 -516.91558 0 910700 -516.91558 -516.91558 0.029725236 0.09323269 0.0026277298 -0.0066847125 -516.91558 0 910800 -516.91558 -516.91558 0.0099152805 0.017840738 0.0025378161 0.009367287 -516.91558 0 910900 -516.91558 -516.91558 5.670113e-05 -0.00017060921 0.00025877386 8.1938741e-05 -516.91558 0 911000 -516.91558 -516.91558 1.8010087e-07 3.8194504e-07 2.2196189e-07 -6.3604329e-08 -516.91558 0 911100 -516.91558 -516.91558 -1.9778217e-08 -4.5079954e-09 -5.5340256e-08 5.1359878e-10 -516.91558 0 911151 -516.91558 -516.91558 -4.6110472e-09 3.9962513e-11 -8.2551866e-09 -5.6179175e-09 -516.91558 0 Loop time of 0.388023 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.91244627 -516.915583687 -516.915583687 Force two-norm initial, final = 0.840924 8.56886e-12 Force max component initial, final = 0.705624 6.54858e-12 Final line search alpha, max atom move = 1 6.54858e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29886 | 0.29886 | 0.29886 | 0.0 | 77.02 Neigh | 0.023473 | 0.023473 | 0.023473 | 0.0 | 6.05 Comm | 0.016515 | 0.016515 | 0.016515 | 0.0 | 4.26 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.04 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.18 Other | | 0.04834 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 911151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911151 -516.98558 -516.98558 -279.1534 299.51224 -485.1834 -651.78905 -516.98558 0 911200 -516.98716 -516.98716 -19.17636 -58.610537 0.66936679 0.41208928 -516.98716 0 911300 -516.98723 -516.98723 -1.135119 -1.407424 -2.0599583 0.062025418 -516.98723 0 911400 -516.98723 -516.98723 0.07479256 -0.023620558 0.013763565 0.23423467 -516.98723 0 911500 -516.98723 -516.98723 0.0037875121 0.0052212239 -0.0046212672 0.01076258 -516.98723 0 911600 -516.98723 -516.98723 0.00018433792 0.00047519588 0.00031422637 -0.00023640848 -516.98723 0 911700 -516.98723 -516.98723 3.206814e-07 1.169504e-06 -2.461617e-07 3.8701861e-08 -516.98723 0 911800 -516.98723 -516.98723 1.9953684e-08 3.8922992e-08 3.0200696e-08 -9.2626374e-09 -516.98723 0 911825 -516.98723 -516.98723 -1.4923085e-09 -6.3343427e-10 1.3612889e-09 -5.2047801e-09 -516.98723 0 Loop time of 0.3338 on 1 procs for 674 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 = -516.985583107 -516.987232922 -516.987232922 Force two-norm initial, final = 0.709336 9.61211e-12 Force max component initial, final = 0.516976 4.12834e-12 Final line search alpha, max atom move = 1 4.12834e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26181 | 0.26181 | 0.26181 | 0.0 | 78.43 Neigh | 0.019007 | 0.019007 | 0.019007 | 0.0 | 5.69 Comm | 0.013186 | 0.013186 | 0.013186 | 0.0 | 3.95 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.04 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.16 Other | | 0.03915 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9475 ave 9475 max 9475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9475 Ave neighs/atom = 81.681 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 : 911825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911825 -517.03687 -517.03687 -172.58559 395.30095 -504.5614 -408.49631 -517.03687 0 911900 -517.03755 -517.03755 1.8881604 1.6090339 5.2029118 -1.1474645 -517.03755 0 912000 -517.03756 -517.03756 -1.7188678 -2.3266858 -2.1016672 -0.72825034 -517.03756 0 912100 -517.03756 -517.03756 -0.51467545 -0.9237342 -0.22732399 -0.39296817 -517.03756 0 912200 -517.03756 -517.03756 -0.037934777 -0.043462113 -0.035628776 -0.034713442 -517.03756 0 912255 -517.03756 -517.03756 -0.0025706811 -0.0023155171 -0.0026749213 -0.0027216048 -517.03756 0 Loop time of 0.214465 on 1 procs for 430 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 = -517.036869518 -517.037556116 -517.037556116 Force two-norm initial, final = 0.612881 4.43992e-06 Force max component initial, final = 0.400123 2.15831e-06 Final line search alpha, max atom move = 1 2.15831e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17401 | 0.17401 | 0.17401 | 0.0 | 81.13 Neigh | 0.0074828 | 0.0074828 | 0.0074828 | 0.0 | 3.49 Comm | 0.0080075 | 0.0080075 | 0.0080075 | 0.0 | 3.73 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.04 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.16 Other | | 0.02453 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9460 ave 9460 max 9460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9460 Ave neighs/atom = 81.5517 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 : 912255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912255 -517.05511 -517.05511 -11.927934 568.03357 -510.2547 -93.562666 -517.05511 0 912300 -517.05525 -517.05525 0.26883893 2.4602058 -0.59160202 -1.062087 -517.05525 0 912400 -517.05526 -517.05526 -0.08580173 0.48911332 -0.34769487 -0.39882364 -517.05526 0 912500 -517.05526 -517.05526 -0.12182122 -0.20203587 -0.12397983 -0.039447979 -517.05526 0 912600 -517.05526 -517.05526 -0.0089438472 -0.026514118 0.0097375371 -0.010054961 -517.05526 0 912700 -517.05526 -517.05526 -4.6825754e-05 -7.3700511e-05 7.1110388e-05 -0.00013788714 -517.05526 0 912716 -517.05526 -517.05526 -9.3864751e-07 -3.5518833e-06 2.4352992e-06 -1.6993584e-06 -517.05526 0 Loop time of 0.210318 on 1 procs for 461 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 = -517.055112531 -517.0552552 -517.0552552 Force two-norm initial, final = 0.610519 5.49943e-09 Force max component initial, final = 0.450405 2.81557e-09 Final line search alpha, max atom move = 1 2.81557e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17714 | 0.17714 | 0.17714 | 0.0 | 84.22 Neigh | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.43 Comm | 0.0075035 | 0.0075035 | 0.0075035 | 0.0 | 3.57 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.04 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.17 Other | | 0.02432 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 912716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912716 -517.03043 -517.03043 159.41981 675.65498 -456.56403 259.16848 -517.03043 0 912800 -517.03078 -517.03078 0.31545366 1.5826437 -0.042005402 -0.5942773 -517.03078 0 912900 -517.03078 -517.03078 -0.15030212 -0.35258719 -0.38313559 0.28481643 -517.03078 0 913000 -517.03078 -517.03078 0.20140555 0.14483351 0.32716486 0.1322183 -517.03078 0 913100 -517.03078 -517.03078 0.0073431214 -0.0046383176 0.014354236 0.012313446 -517.03078 0 913200 -517.03078 -517.03078 2.423899e-05 -9.4853621e-05 8.3477914e-05 8.4092677e-05 -517.03078 0 913300 -517.03078 -517.03078 7.7790632e-07 3.8490028e-06 -1.1453891e-06 -3.6989471e-07 -517.03078 0 913400 -517.03078 -517.03078 -2.2902349e-08 -2.2511554e-08 -1.5818797e-08 -3.0376696e-08 -517.03078 0 913418 -517.03078 -517.03078 3.3580576e-09 2.0746667e-09 5.3996181e-09 2.599888e-09 -517.03078 0 Loop time of 0.348814 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.030427365 -517.030781573 -517.030781573 Force two-norm initial, final = 0.682003 5.44163e-12 Force max component initial, final = 0.535734 4.28291e-12 Final line search alpha, max atom move = 1 4.28291e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28368 | 0.28368 | 0.28368 | 0.0 | 81.33 Neigh | 0.010437 | 0.010437 | 0.010437 | 0.0 | 2.99 Comm | 0.013244 | 0.013244 | 0.013244 | 0.0 | 3.80 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.18 Other | | 0.04072 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 913418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913418 -516.96713 -516.96713 371.11377 776.62765 -309.02559 645.73925 -516.96713 0 913500 -516.96874 -516.96874 30.308442 21.78946 24.956104 44.179763 -516.96874 0 913600 -516.96875 -516.96875 0.46192662 0.88792659 -0.30729979 0.80515306 -516.96875 0 913700 -516.96875 -516.96875 -0.13203615 0.94716216 -2.1080867 0.76481612 -516.96875 0 913800 -516.96875 -516.96875 -0.049594039 -0.43717885 -0.062558848 0.35095558 -516.96875 0 913814 -516.96875 -516.96875 -0.009321706 0.013228279 -0.034071191 -0.0071222064 -516.96875 0 Loop time of 0.198348 on 1 procs for 396 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 = -516.967127186 -516.968746971 -516.968746971 Force two-norm initial, final = 0.855585 5.81116e-05 Force max component initial, final = 0.615856 2.70304e-05 Final line search alpha, max atom move = 1 2.70304e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15526 | 0.15526 | 0.15526 | 0.0 | 78.27 Neigh | 0.010972 | 0.010972 | 0.010972 | 0.0 | 5.53 Comm | 0.0081155 | 0.0081155 | 0.0081155 | 0.0 | 4.09 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.17 Other | | 0.0236 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913814 -516.87536 -516.87536 454.26857 672.91361 -245.89341 935.7855 -516.87536 0 913900 -516.87876 -516.87876 -9.1754604 -7.7212474 -13.128607 -6.6765269 -516.87876 0 914000 -516.8788 -516.8788 0.28358145 0.7672911 0.68666056 -0.60320732 -516.8788 0 914100 -516.8788 -516.8788 -1.7732322 -2.8149758 -1.280621 -1.2240998 -516.8788 0 914200 -516.8788 -516.8788 0.030114418 0.052529437 0.014774954 0.023038863 -516.8788 0 914286 -516.8788 -516.8788 1.8591088e-05 -1.8924099e-05 1.7334199e-05 5.7363165e-05 -516.8788 0 Loop time of 0.235319 on 1 procs for 472 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 = -516.875358175 -516.87879712 -516.87879712 Force two-norm initial, final = 0.968797 4.87078e-07 Force max component initial, final = 0.742239 1.09316e-07 Final line search alpha, max atom move = 1 1.09316e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17608 | 0.17608 | 0.17608 | 0.0 | 74.83 Neigh | 0.022058 | 0.022058 | 0.022058 | 0.0 | 9.37 Comm | 0.010613 | 0.010613 | 0.010613 | 0.0 | 4.51 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.16 Other | | 0.02613 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 914286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914286 -516.77246 -516.77246 449.20814 432.71217 -221.22264 1136.1349 -516.77246 0 914300 -516.77675 -516.77675 144.93099 44.412222 216.81909 173.56167 -516.77675 0 914400 -516.77781 -516.77781 -5.5163196 -5.7690197 -2.8343926 -7.9455465 -516.77781 0 914500 -516.77782 -516.77782 -3.5752249 -5.4673153 -5.0000467 -0.25831276 -516.77782 0 914600 -516.77782 -516.77782 -0.21033225 -0.19465992 0.031703478 -0.4680403 -516.77782 0 914700 -516.77782 -516.77782 -0.079144067 -0.12588371 -0.1991191 0.087570604 -516.77782 0 914753 -516.77782 -516.77782 0.012715055 0.043254217 0.058101279 -0.06321033 -516.77782 0 Loop time of 0.233457 on 1 procs for 467 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 = -516.772464269 -516.777817279 -516.777817279 Force two-norm initial, final = 1.02875 0.000140599 Force max component initial, final = 0.901441 5.01525e-05 Final line search alpha, max atom move = 1 5.01525e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18032 | 0.18032 | 0.18032 | 0.0 | 77.24 Neigh | 0.015283 | 0.015283 | 0.015283 | 0.0 | 6.55 Comm | 0.0096822 | 0.0096822 | 0.0096822 | 0.0 | 4.15 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.03 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.16 Other | | 0.02773 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 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 : 914753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914753 -516.6763 -516.6763 353.93911 -19.150219 -129.75198 1210.7195 -516.6763 0 914800 -516.68267 -516.68267 -28.396124 -18.242005 -36.875778 -30.070589 -516.68267 0 914900 -516.6829 -516.6829 7.379204 1.0417308 -0.45078709 21.546668 -516.6829 0 915000 -516.68291 -516.68291 0.43257691 -0.31520487 0.25958065 1.353355 -516.68291 0 915100 -516.68291 -516.68291 0.31946009 0.097522027 -0.035242304 0.89610055 -516.68291 0 915200 -516.68291 -516.68291 -0.0011404299 -0.0040944151 0.010516223 -0.0098430974 -516.68291 0 915300 -516.68291 -516.68291 -1.3019497e-05 -2.8807069e-05 -1.1245174e-05 9.9375165e-07 -516.68291 0 915400 -516.68291 -516.68291 6.6687604e-07 7.3107132e-07 1.0045719e-06 2.6498489e-07 -516.68291 0 915456 -516.68291 -516.68291 1.706831e-06 1.3812051e-06 2.1217061e-06 1.6175818e-06 -516.68291 0 Loop time of 0.339418 on 1 procs for 703 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 = -516.676304041 -516.682905914 -516.682905914 Force two-norm initial, final = 1.02381 2.39002e-09 Force max component initial, final = 0.960979 1.6848e-09 Final line search alpha, max atom move = 1 1.6848e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26755 | 0.26755 | 0.26755 | 0.0 | 78.83 Neigh | 0.017234 | 0.017234 | 0.017234 | 0.0 | 5.08 Comm | 0.013764 | 0.013764 | 0.013764 | 0.0 | 4.06 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.18 Other | | 0.04016 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 915456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915456 -516.59872 -516.59872 239.80317 -482.15171 -8.9013016 1210.4625 -516.59872 0 915500 -516.60549 -516.60549 -34.408265 66.54198 -107.59719 -62.169587 -516.60549 0 915600 -516.60592 -516.60592 13.968143 14.692281 2.0881532 25.123996 -516.60592 0 915700 -516.60592 -516.60592 -10.98132 -3.3016344 -14.460922 -15.181402 -516.60592 0 915800 -516.60593 -516.60593 -0.8323771 -0.53044781 -1.5414105 -0.42527299 -516.60593 0 915900 -516.60593 -516.60593 0.11194677 0.0019219743 0.25357553 0.080342811 -516.60593 0 916000 -516.60593 -516.60593 0.066890962 -0.029573698 0.10948695 0.12075963 -516.60593 0 916100 -516.60593 -516.60593 0.0060165297 0.0049939543 -0.0017718472 0.014827482 -516.60593 0 916200 -516.60593 -516.60593 -0.00013829201 -8.6246187e-05 -0.00018854699 -0.00014008285 -516.60593 0 916260 -516.60593 -516.60593 1.5605718e-07 1.8431652e-07 1.2634766e-07 1.5750736e-07 -516.60593 0 Loop time of 0.391602 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 = -516.598717456 -516.605925282 -516.605925282 Force two-norm initial, final = 1.09115 4.8797e-10 Force max component initial, final = 0.961142 1.46429e-10 Final line search alpha, max atom move = 1 1.46429e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30649 | 0.30649 | 0.30649 | 0.0 | 78.27 Neigh | 0.023533 | 0.023533 | 0.023533 | 0.0 | 6.01 Comm | 0.01575 | 0.01575 | 0.01575 | 0.0 | 4.02 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.04 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.18 Other | | 0.04498 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 916260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916260 -516.54572 -516.54572 76.582031 -830.96473 -27.613833 1088.3247 -516.54572 0 916300 -516.55116 -516.55116 -24.160856 -26.726498 -9.7402621 -36.015809 -516.55116 0 916400 -516.55164 -516.55164 -0.7847963 -8.9830149 -2.6959928 9.3246187 -516.55164 0 916500 -516.55165 -516.55165 0.86669118 0.4990974 1.0394333 1.0615428 -516.55165 0 916600 -516.55165 -516.55165 -0.52631941 -0.55695648 -0.64964017 -0.37236157 -516.55165 0 916700 -516.55165 -516.55165 -0.022107036 -0.049657705 0.041092943 -0.057756345 -516.55165 0 Loop time of 0.247335 on 1 procs for 440 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 = -516.54571558 -516.551649225 -516.551649225 Force two-norm initial, final = 1.12931 7.52188e-05 Force max component initial, final = 0.86448 4.58675e-05 Final line search alpha, max atom move = 1 4.58675e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18483 | 0.18483 | 0.18483 | 0.0 | 74.73 Neigh | 0.023015 | 0.023015 | 0.023015 | 0.0 | 9.31 Comm | 0.010349 | 0.010349 | 0.010349 | 0.0 | 4.18 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.04 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.16 Other | | 0.02866 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 916700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916700 -516.51361 -516.51361 -45.378057 -1070.7334 -72.790607 1007.3898 -516.51361 0 916800 -516.51857 -516.51857 -19.916573 2.6352717 -25.9111 -36.473892 -516.51857 0 916900 -516.51861 -516.51861 -4.0225761 -6.2088357 -2.1116546 -3.7472379 -516.51861 0 917000 -516.51861 -516.51861 0.76580688 1.0751057 0.56581226 0.65650265 -516.51861 0 917100 -516.51861 -516.51861 -0.033828044 -0.047862877 -0.030289543 -0.023331712 -516.51861 0 917200 -516.51861 -516.51861 -1.3885079e-05 -1.0575626e-05 -2.0924803e-05 -1.0154807e-05 -516.51861 0 917300 -516.51861 -516.51861 -1.6668591e-06 -8.3192489e-07 -1.6332739e-06 -2.5353785e-06 -516.51861 0 917400 -516.51861 -516.51861 2.445826e-08 -3.4881792e-09 4.4164116e-08 3.2698843e-08 -516.51861 0 917500 -516.51861 -516.51861 -2.9952887e-08 -2.4588424e-08 -2.8875741e-08 -3.6394495e-08 -516.51861 0 917516 -516.51861 -516.51861 1.0599924e-08 1.7040762e-08 1.3947052e-08 8.1195865e-10 -516.51861 0 Loop time of 0.417928 on 1 procs for 816 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 = -516.513609557 -516.518607477 -516.518607477 Force two-norm initial, final = 1.19898 1.83136e-11 Force max component initial, final = 0.850748 1.35475e-11 Final line search alpha, max atom move = 1 1.35475e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34118 | 0.34118 | 0.34118 | 0.0 | 81.64 Neigh | 0.013283 | 0.013283 | 0.013283 | 0.0 | 3.18 Comm | 0.015228 | 0.015228 | 0.015228 | 0.0 | 3.64 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.05 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.17 Other | | 0.04734 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 917516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917516 -516.53427 -516.53427 42.340397 -32.548465 315.5762 -156.00654 -516.53427 0 917600 -516.5344 -516.5344 -4.9489094 -7.1656324 8.4169538 -16.09805 -516.5344 0 917700 -516.5344 -516.5344 0.1427644 -0.53891733 -0.36896489 1.3361754 -516.5344 0 917800 -516.5344 -516.5344 0.00043743125 0.00063983279 -0.00096480014 0.0016372611 -516.5344 0 917900 -516.5344 -516.5344 -8.6558887e-06 -6.3438093e-05 0.00014220205 -0.00010473163 -516.5344 0 918000 -516.5344 -516.5344 1.1420704e-08 7.9615887e-09 8.476456e-09 1.7824068e-08 -516.5344 0 918036 -516.5344 -516.5344 -1.0398819e-09 1.1316619e-08 -2.5970138e-09 -1.1839251e-08 -516.5344 0 Loop time of 0.247876 on 1 procs for 520 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.534270268 -516.534400255 -516.534400255 Force two-norm initial, final = 0.283857 1.6606e-11 Force max component initial, final = 0.250796 9.40959e-12 Final line search alpha, max atom move = 1 9.40959e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20576 | 0.20576 | 0.20576 | 0.0 | 83.01 Neigh | 0.0052826 | 0.0052826 | 0.0052826 | 0.0 | 2.13 Comm | 0.0088224 | 0.0088224 | 0.0088224 | 0.0 | 3.56 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.16 Other | | 0.02753 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 918036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918036 -516.51301 -516.51301 -0.59970328 -802.2885 -144.96053 945.44992 -516.51301 0 918100 -516.51692 -516.51692 -46.576757 -108.89752 -41.569031 10.736277 -516.51692 0 918200 -516.51703 -516.51703 2.4509517 5.6657776 4.5986099 -2.9115325 -516.51703 0 918300 -516.51703 -516.51703 0.36535177 -1.8809949 1.8891555 1.0878947 -516.51703 0 918400 -516.51703 -516.51703 -0.25348553 -1.0777248 0.15832932 0.15893893 -516.51703 0 918500 -516.51703 -516.51703 0.22597815 0.5667009 -0.1988271 0.31006064 -516.51703 0 918600 -516.51703 -516.51703 0.29797801 0.37249978 -0.030338046 0.55177229 -516.51703 0 918700 -516.51703 -516.51703 0.28567645 0.41207268 0.26721135 0.17774532 -516.51703 0 918800 -516.51703 -516.51703 0.003835144 0.081496542 -0.090052803 0.020061693 -516.51703 0 918900 -516.51703 -516.51703 -4.2588638e-05 -4.0553815e-05 -0.00019230049 0.00010508839 -516.51703 0 919000 -516.51703 -516.51703 2.8313618e-07 2.1788487e-06 -2.8161914e-06 1.4867512e-06 -516.51703 0 919080 -516.51703 -516.51703 2.4540061e-07 2.9809569e-07 3.5499781e-07 8.3108313e-08 -516.51703 0 Loop time of 0.52985 on 1 procs for 1044 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.513011693 -516.517031855 -516.517031855 Force two-norm initial, final = 1.02165 5.75247e-10 Force max component initial, final = 0.751361 2.82179e-10 Final line search alpha, max atom move = 1 2.82179e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43662 | 0.43662 | 0.43662 | 0.0 | 82.40 Neigh | 0.013347 | 0.013347 | 0.013347 | 0.0 | 2.52 Comm | 0.018911 | 0.018911 | 0.018911 | 0.0 | 3.57 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.05 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.17 Other | | 0.05982 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919080 -516.51997 -516.51997 -83.89688 -681.39218 -232.51655 662.21809 -516.51997 0 919100 -516.52141 -516.52141 38.94886 40.069984 60.392667 16.383928 -516.52141 0 919200 -516.52167 -516.52167 29.610751 18.139577 17.667376 53.025302 -516.52167 0 919300 -516.52168 -516.52168 1.9689711 2.2145746 0.54712093 3.1452178 -516.52168 0 919400 -516.52168 -516.52168 -0.13320641 0.34905601 -0.21412514 -0.53455009 -516.52168 0 919500 -516.52168 -516.52168 0.17552916 0.17480177 0.23596084 0.11582487 -516.52168 0 919600 -516.52168 -516.52168 -0.00036445463 -0.0090045909 0.0036976936 0.0042135334 -516.52168 0 919633 -516.52168 -516.52168 0.0016738233 0.001794318 0.0010580433 0.0021691086 -516.52168 0 Loop time of 0.268578 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 = -516.519966116 -516.521676943 -516.521676943 Force two-norm initial, final = 0.796191 2.4303e-06 Force max component initial, final = 0.541622 1.72376e-06 Final line search alpha, max atom move = 1 1.72376e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21168 | 0.21168 | 0.21168 | 0.0 | 78.81 Neigh | 0.017862 | 0.017862 | 0.017862 | 0.0 | 6.65 Comm | 0.01045 | 0.01045 | 0.01045 | 0.0 | 3.89 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.14 Other | | 0.02811 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 919633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919633 -516.53895 -516.53895 -118.48709 -574.06447 -229.18333 447.78653 -516.53895 0 919700 -516.53969 -516.53969 -8.4850541 -3.5053531 -13.069941 -8.8798684 -516.53969 0 919800 -516.5397 -516.5397 -0.33280578 -1.4179111 0.18369192 0.23580183 -516.5397 0 919900 -516.5397 -516.5397 0.57613315 0.18569303 1.2735399 0.26916649 -516.5397 0 920000 -516.5397 -516.5397 0.0037527434 -0.045150568 0.018454463 0.037954335 -516.5397 0 920100 -516.5397 -516.5397 -0.00032621837 -0.0067654646 0.00089519404 0.0048916155 -516.5397 0 920135 -516.5397 -516.5397 1.0422135e-05 -0.00011075088 5.3194047e-05 8.8823242e-05 -516.5397 0 Loop time of 0.2489 on 1 procs for 502 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.538951837 -516.539698285 -516.539698285 Force two-norm initial, final = 0.617942 2.12811e-07 Force max component initial, final = 0.456332 8.80517e-08 Final line search alpha, max atom move = 1 8.80517e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19362 | 0.19362 | 0.19362 | 0.0 | 77.79 Neigh | 0.016599 | 0.016599 | 0.016599 | 0.0 | 6.67 Comm | 0.0099735 | 0.0099735 | 0.0099735 | 0.0 | 4.01 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.16 Other | | 0.02823 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 920135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920135 -516.5649 -516.5649 -121.68748 -466.25561 -195.26773 296.4609 -516.5649 0 920200 -516.56521 -516.56521 9.2078975 3.9967989 12.282117 11.344777 -516.56521 0 920300 -516.56522 -516.56522 -1.1888636 -1.1251374 -1.5213324 -0.92012109 -516.56522 0 920400 -516.56522 -516.56522 0.0016593264 0.0031096691 0.018009232 -0.016140922 -516.56522 0 920500 -516.56522 -516.56522 -0.00015137331 -0.00047287918 -0.00027550716 0.00029426642 -516.56522 0 920600 -516.56522 -516.56522 4.9766661e-08 -8.2845249e-08 1.9890905e-08 2.1225433e-07 -516.56522 0 920606 -516.56522 -516.56522 -4.8059762e-08 -1.3950796e-07 -4.8589078e-08 4.3917754e-08 -516.56522 0 Loop time of 0.218284 on 1 procs for 471 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 = -516.564895562 -516.56521577 -516.56521577 Force two-norm initial, final = 0.472463 7.28827e-10 Force max component initial, final = 0.370628 1.43751e-10 Final line search alpha, max atom move = 1 1.43751e-10 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17421 | 0.17421 | 0.17421 | 0.0 | 79.81 Neigh | 0.0101 | 0.0101 | 0.0101 | 0.0 | 4.63 Comm | 0.008683 | 0.008683 | 0.008683 | 0.0 | 3.98 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.04 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.16 Other | | 0.02486 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 920606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920606 -516.59225 -516.59225 -160.81385 -414.41437 -174.05334 106.02615 -516.59225 0 920700 -516.59231 -516.59231 -0.74541011 1.7144348 -3.6535877 -0.29707746 -516.59231 0 920800 -516.59231 -516.59231 0.48409463 0.35455479 -0.32755711 1.4252862 -516.59231 0 920900 -516.59231 -516.59231 -0.03391933 -0.3314115 0.064738689 0.16491482 -516.59231 0 921000 -516.59231 -516.59231 -0.0043962811 -0.014755877 -0.0041303182 0.0056973518 -516.59231 0 921100 -516.59231 -516.59231 -0.00046523607 -0.00044000736 -0.0005379373 -0.00041776355 -516.59231 0 921186 -516.59231 -516.59231 -8.3115895e-06 -8.1800629e-06 -6.5215925e-06 -1.0233113e-05 -516.59231 0 Loop time of 0.288144 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 = -516.592249366 -516.592311285 -516.592311285 Force two-norm initial, final = 0.368402 1.16518e-08 Force max component initial, final = 0.329406 8.13284e-09 Final line search alpha, max atom move = 1 8.13284e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2358 | 0.2358 | 0.2358 | 0.0 | 81.84 Neigh | 0.0055301 | 0.0055301 | 0.0055301 | 0.0 | 1.92 Comm | 0.011088 | 0.011088 | 0.011088 | 0.0 | 3.85 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.16 Other | | 0.03519 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 921186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921186 -516.6144 -516.6144 -218.17502 -406.25266 -155.08495 -93.187442 -516.6144 0 921200 -516.61444 -516.61444 -2.9205224 -2.8594519 -2.7268802 -3.175235 -516.61444 0 921300 -516.61444 -516.61444 0.040013687 -0.82920051 1.3693763 -0.42013474 -516.61444 0 921400 -516.61444 -516.61444 -0.026766481 0.015186274 0.063706161 -0.15919188 -516.61444 0 921500 -516.61444 -516.61444 0.12333302 0.17423638 0.10996123 0.085801468 -516.61444 0 921600 -516.61444 -516.61444 0.00015559523 -0.00058429704 0.0010913171 -4.0234326e-05 -516.61444 0 921700 -516.61444 -516.61444 2.344808e-05 0.00044462788 4.3798464e-05 -0.0004180821 -516.61444 0 921746 -516.61444 -516.61444 7.4259709e-07 1.4162886e-06 9.2851615e-08 7.186511e-07 -516.61444 0 Loop time of 0.252367 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 = -516.614402986 -516.614440383 -516.614440383 Force two-norm initial, final = 0.35398 3.08742e-09 Force max component initial, final = 0.322894 1.12569e-09 Final line search alpha, max atom move = 1 1.12569e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20863 | 0.20863 | 0.20863 | 0.0 | 82.67 Neigh | 0.0034194 | 0.0034194 | 0.0034194 | 0.0 | 1.35 Comm | 0.0096014 | 0.0096014 | 0.0096014 | 0.0 | 3.80 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.04 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.17 Other | | 0.0302 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 921746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921746 -516.62706 -516.62706 -159.36399 -279.29321 -100.02713 -98.771636 -516.62706 0 921800 -516.62709 -516.62709 0.45368698 0.69674835 1.1426119 -0.47829928 -516.62709 0 921900 -516.62709 -516.62709 -0.4211801 -0.63564957 -0.29495804 -0.3329327 -516.62709 0 922000 -516.62709 -516.62709 -0.062588639 -0.020869906 -0.060868479 -0.10602753 -516.62709 0 922100 -516.62709 -516.62709 -0.095887853 -0.084413421 -0.094991228 -0.10825891 -516.62709 0 922200 -516.62709 -516.62709 -0.00019298612 -0.0021092544 -0.00082309973 0.0023533958 -516.62709 0 922300 -516.62709 -516.62709 -1.6559107e-06 -1.4983186e-05 3.2686362e-05 -2.2670909e-05 -516.62709 0 922366 -516.62709 -516.62709 -2.5487377e-05 -3.1145086e-05 -2.1397765e-05 -2.3919282e-05 -516.62709 0 Loop time of 0.273825 on 1 procs for 620 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 = -516.627059502 -516.627090458 -516.627090458 Force two-norm initial, final = 0.249444 3.56156e-08 Force max component initial, final = 0.221959 2.47515e-08 Final line search alpha, max atom move = 1 2.47515e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22849 | 0.22849 | 0.22849 | 0.0 | 83.44 Neigh | 0.0020151 | 0.0020151 | 0.0020151 | 0.0 | 0.74 Comm | 0.010134 | 0.010134 | 0.010134 | 0.0 | 3.70 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.04 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.19 Other | | 0.03258 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 922366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922366 -516.63061 -516.63061 -43.695336 -79.797842 -28.719921 -22.568245 -516.63061 0 922400 -516.63062 -516.63062 0.2743916 0.77796781 -0.46704432 0.51225132 -516.63062 0 922500 -516.63062 -516.63062 0.13071875 0.30600539 -0.052515573 0.13866642 -516.63062 0 922600 -516.63062 -516.63062 0.044168604 0.08202788 0.10375611 -0.053278178 -516.63062 0 922700 -516.63062 -516.63062 0.013893068 0.065040119 0.0091753526 -0.032536267 -516.63062 0 922800 -516.63062 -516.63062 -0.0022437802 -0.0010815577 -0.00042730196 -0.0052224809 -516.63062 0 922900 -516.63062 -516.63062 -1.0095141e-06 -9.3929527e-07 -9.3425352e-07 -1.1549935e-06 -516.63062 0 922988 -516.63062 -516.63062 2.1115634e-09 9.7000623e-10 1.2002279e-09 4.1644561e-09 -516.63062 0 Loop time of 0.274631 on 1 procs for 622 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.630614169 -516.630616007 -516.630616007 Force two-norm initial, final = 0.0699027 5.01913e-12 Force max component initial, final = 0.0634113 3.3092e-12 Final line search alpha, max atom move = 1 3.3092e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23123 | 0.23123 | 0.23123 | 0.0 | 84.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010004 | 0.010004 | 0.010004 | 0.0 | 3.64 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.07 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.18 Other | | 0.03269 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922988 -516.62573 -516.62573 61.156402 110.84121 39.73436 32.893632 -516.62573 0 923000 -516.62574 -516.62574 0.0041016599 0.85040032 0.40809306 -1.2461884 -516.62574 0 923100 -516.62574 -516.62574 -0.12681917 -0.21736406 -0.038651079 -0.12444238 -516.62574 0 923200 -516.62574 -516.62574 -0.047010615 -0.028061232 -0.034908602 -0.078062011 -516.62574 0 923300 -516.62574 -516.62574 -0.022106575 -0.043717253 -0.045991096 0.023388624 -516.62574 0 923400 -516.62574 -516.62574 -0.0007391699 -0.00071649815 -0.00030021763 -0.0012007939 -516.62574 0 923500 -516.62574 -516.62574 -4.3062882e-07 -4.8317531e-07 -4.5510964e-07 -3.5360151e-07 -516.62574 0 923600 -516.62574 -516.62574 8.0694699e-09 1.3283531e-08 8.8763929e-10 1.0037239e-08 -516.62574 0 923603 -516.62574 -516.62574 -1.7253958e-09 -1.011567e-09 -5.0736057e-09 9.0898539e-10 -516.62574 0 Loop time of 0.266166 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 = -516.625734806 -516.625738573 -516.625738573 Force two-norm initial, final = 0.0974037 7.61583e-12 Force max component initial, final = 0.0880779 4.03177e-12 Final line search alpha, max atom move = 1 4.03177e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22364 | 0.22364 | 0.22364 | 0.0 | 84.02 Neigh | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.37 Comm | 0.0095434 | 0.0095434 | 0.0095434 | 0.0 | 3.59 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.04 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.17 Other | | 0.03143 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 923603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923603 -516.61151 -516.61151 177.68538 310.29246 111.31107 111.45263 -516.61151 0 923700 -516.61155 -516.61155 1.8641526 3.2472853 1.5731859 0.77198672 -516.61155 0 923800 -516.61155 -516.61155 0.16432008 0.11164328 0.2273592 0.15395776 -516.61155 0 923900 -516.61155 -516.61155 0.010428485 -0.1502007 0.1810065 0.00047965245 -516.61155 0 924000 -516.61155 -516.61155 -0.00035864059 0.00077814204 0.0012609191 -0.0031149829 -516.61155 0 924100 -516.61155 -516.61155 -1.2155186e-05 0.00011916519 5.6208307e-05 -0.00021183905 -516.61155 0 924200 -516.61155 -516.61155 1.5846449e-08 2.2058708e-08 -4.8326395e-08 7.3807035e-08 -516.61155 0 924282 -516.61155 -516.61155 -5.2630385e-09 -1.5285924e-08 8.2234275e-09 -8.7266188e-09 -516.61155 0 Loop time of 0.293123 on 1 procs for 679 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.611514534 -516.611553692 -516.611553692 Force two-norm initial, final = 0.277628 1.79477e-11 Force max component initial, final = 0.246576 1.21471e-11 Final line search alpha, max atom move = 1 1.21471e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24497 | 0.24497 | 0.24497 | 0.0 | 83.57 Neigh | 0.0024431 | 0.0024431 | 0.0024431 | 0.0 | 0.83 Comm | 0.010869 | 0.010869 | 0.010869 | 0.0 | 3.71 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.17 Other | | 0.03425 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924282 -516.58818 -516.58818 209.04225 405.97864 158.40426 62.743839 -516.58818 0 924300 -516.58821 -516.58821 -4.034583 -1.6952656 -7.8169365 -2.5915471 -516.58821 0 924400 -516.58821 -516.58821 -0.93642131 -0.92656602 -1.4945381 -0.38815982 -516.58821 0 924500 -516.58821 -516.58821 -0.12738268 -0.0097057592 0.30214704 -0.67458932 -516.58821 0 924600 -516.58821 -516.58821 -0.24682254 -0.16815248 -0.39252727 -0.17978787 -516.58821 0 924700 -516.58821 -516.58821 -0.0089544494 0.003999336 -0.0042327384 -0.026629946 -516.58821 0 924800 -516.58821 -516.58821 -0.00019229438 0.0013389982 0.0012764762 -0.0031923575 -516.58821 0 924900 -516.58821 -516.58821 9.8253613e-06 1.2722875e-05 4.3161822e-05 -2.6408613e-05 -516.58821 0 925000 -516.58821 -516.58821 -2.707171e-08 7.422537e-07 -3.606351e-07 -4.6283373e-07 -516.58821 0 925100 -516.58821 -516.58821 -3.7260355e-09 -5.8589296e-09 -4.2902959e-09 -1.0288812e-09 -516.58821 0 925101 -516.58821 -516.58821 2.899376e-09 -9.3409723e-10 3.337358e-09 6.2948673e-09 -516.58821 0 Loop time of 0.371616 on 1 procs for 819 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.588183838 -516.588211455 -516.588211455 Force two-norm initial, final = 0.350092 6.55824e-12 Force max component initial, final = 0.322645 5.00339e-12 Final line search alpha, max atom move = 1 5.00339e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31109 | 0.31109 | 0.31109 | 0.0 | 83.71 Neigh | 0.0014861 | 0.0014861 | 0.0014861 | 0.0 | 0.40 Comm | 0.013875 | 0.013875 | 0.013875 | 0.0 | 3.73 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.04 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.18 Other | | 0.04435 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 925101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925101 -516.56085 -516.56085 158.75206 423.62255 178.5563 -125.92267 -516.56085 0 925200 -516.56093 -516.56093 0.99942841 1.4853641 0.020676878 1.4922442 -516.56093 0 925300 -516.56093 -516.56093 0.038037997 0.012409537 0.15516814 -0.05346368 -516.56093 0 925363 -516.56093 -516.56093 -0.051997615 -0.085860601 -0.049745153 -0.020387091 -516.56093 0 Loop time of 0.121851 on 1 procs for 262 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 = -516.560848525 -516.560931208 -516.560931208 Force two-norm initial, final = 0.38057 8.33916e-05 Force max component initial, final = 0.336704 6.824e-05 Final line search alpha, max atom move = 1 6.824e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099165 | 0.099165 | 0.099165 | 0.0 | 81.38 Neigh | 0.0039179 | 0.0039179 | 0.0039179 | 0.0 | 3.22 Comm | 0.0045972 | 0.0045972 | 0.0045972 | 0.0 | 3.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.16 Other | | 0.01394 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925363 -516.53587 -516.53587 134.27259 490.51827 204.0386 -291.7391 -516.53587 0 925400 -516.5362 -516.5362 -7.925197 44.029232 -32.228147 -35.576676 -516.5362 0 925500 -516.53622 -516.53622 -0.61004247 -0.63665055 -0.57042013 -0.62305675 -516.53622 0 925600 -516.53622 -516.53622 0.64653938 0.6956106 -0.50678057 1.7507881 -516.53622 0 925700 -516.53622 -516.53622 0.0058915368 -0.05717131 0.084325184 -0.0094792638 -516.53622 0 925800 -516.53622 -516.53622 -0.0030312406 -0.00085474085 -0.0051438534 -0.0030951275 -516.53622 0 925900 -516.53622 -516.53622 0.00068364328 0.0008101388 0.00063366952 0.00060712153 -516.53622 0 925909 -516.53622 -516.53622 -3.3365118e-06 1.354581e-06 -4.0806852e-05 2.9442736e-05 -516.53622 0 Loop time of 0.247868 on 1 procs for 546 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.535873917 -516.536220702 -516.536220702 Force two-norm initial, final = 0.487997 6.88054e-08 Force max component initial, final = 0.389903 3.24368e-08 Final line search alpha, max atom move = 1 3.24368e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20287 | 0.20287 | 0.20287 | 0.0 | 81.85 Neigh | 0.0071425 | 0.0071425 | 0.0071425 | 0.0 | 2.88 Comm | 0.0094407 | 0.0094407 | 0.0094407 | 0.0 | 3.81 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.16 Other | | 0.02793 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 925909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925909 -516.51913 -516.51913 143.56936 609.47165 241.00972 -419.77328 -516.51913 0 926000 -516.51988 -516.51988 19.204895 25.340238 3.530989 28.743458 -516.51988 0 926100 -516.51988 -516.51988 -0.21671063 2.385065 -3.8143073 0.77911037 -516.51988 0 926200 -516.51988 -516.51988 1.1831025 1.7895916 1.3906173 0.36909879 -516.51988 0 926300 -516.51988 -516.51988 -0.1083723 -0.11414202 -0.067699377 -0.1432755 -516.51988 0 926400 -516.51988 -516.51988 0.0023243809 0.005503072 -0.0086921015 0.010162172 -516.51988 0 926500 -516.51988 -516.51988 0.013506897 0.0074043555 0.013489923 0.019626413 -516.51988 0 926562 -516.51988 -516.51988 0.00077370053 0.00022441662 0.00057975538 0.0015169296 -516.51988 0 Loop time of 0.317376 on 1 procs for 653 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.519129353 -516.51988297 -516.51988297 Force two-norm initial, final = 0.628364 1.5137e-06 Force max component initial, final = 0.484473 1.20607e-06 Final line search alpha, max atom move = 1 1.20607e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25614 | 0.25614 | 0.25614 | 0.0 | 80.71 Neigh | 0.015296 | 0.015296 | 0.015296 | 0.0 | 4.82 Comm | 0.011778 | 0.011778 | 0.011778 | 0.0 | 3.71 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.14 Other | | 0.03361 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 926562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926562 -516.51636 -516.51636 120.32139 717.29602 246.94166 -603.27353 -516.51636 0 926600 -516.51797 -516.51797 8.886037 0.79127296 13.841017 12.025821 -516.51797 0 926700 -516.51811 -516.51811 -3.7678109 -2.9681826 -5.8338037 -2.5014463 -516.51811 0 926800 -516.51812 -516.51812 -2.9014673 -4.2547239 -2.3375459 -2.1121321 -516.51812 0 926900 -516.51812 -516.51812 0.087974841 0.23438507 0.3796335 -0.35009404 -516.51812 0 927000 -516.51812 -516.51812 -0.019032974 -0.0031355375 0.045350422 -0.099313808 -516.51812 0 927100 -516.51812 -516.51812 0.00094507063 -0.0080146079 0.0046213361 0.0062284838 -516.51812 0 927200 -516.51812 -516.51812 -0.0002092841 -0.00012557235 -0.00028335704 -0.00021892292 -516.51812 0 927300 -516.51812 -516.51812 3.9567806e-05 3.8248078e-05 3.9511256e-05 4.0944085e-05 -516.51812 0 927320 -516.51812 -516.51812 4.9186857e-06 4.2080214e-06 5.5016785e-06 5.0463571e-06 -516.51812 0 Loop time of 0.365581 on 1 procs for 758 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.516362696 -516.518115981 -516.518115981 Force two-norm initial, final = 0.786062 6.90904e-09 Force max component initial, final = 0.570189 4.37289e-09 Final line search alpha, max atom move = 1 4.37289e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30158 | 0.30158 | 0.30158 | 0.0 | 82.49 Neigh | 0.010541 | 0.010541 | 0.010541 | 0.0 | 2.88 Comm | 0.013022 | 0.013022 | 0.013022 | 0.0 | 3.56 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.04 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.18 Other | | 0.03963 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 927320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927320 -516.53524 -516.53524 18.071445 789.9782 155.17964 -890.9435 -516.53524 0 927400 -516.53906 -516.53906 7.2354171 3.8555492 16.225054 1.6256478 -516.53906 0 927500 -516.53911 -516.53911 -1.5895268 -3.4537038 2.121821 -3.4366975 -516.53911 0 927600 -516.53911 -516.53911 0.34603151 -0.13722868 0.47900996 0.69631325 -516.53911 0 927700 -516.53911 -516.53911 -0.027017438 -0.080111637 -0.0091835915 0.0082429153 -516.53911 0 927768 -516.53911 -516.53911 0.0031504247 -0.0020012171 0.012647764 -0.001195273 -516.53911 0 Loop time of 0.236046 on 1 procs for 448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.535235277 -516.539108516 -516.539108516 Force two-norm initial, final = 0.981352 1.02702e-05 Force max component initial, final = 0.708168 1.00512e-05 Final line search alpha, max atom move = 1 1.00512e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18381 | 0.18381 | 0.18381 | 0.0 | 77.87 Neigh | 0.017477 | 0.017477 | 0.017477 | 0.0 | 7.40 Comm | 0.0090668 | 0.0090668 | 0.0090668 | 0.0 | 3.84 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.18 Other | | 0.02521 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 927768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927768 -516.57328 -516.57328 94.800153 1037.9432 104.27316 -857.81588 -516.57328 0 927800 -516.57674 -516.57674 -69.793785 4.2376325 -136.43804 -77.180952 -516.57674 0 927900 -516.57702 -516.57702 9.719037 13.429741 3.4981291 12.229241 -516.57702 0 928000 -516.57703 -516.57703 0.23384888 1.6262415 -4.8382425 3.9135477 -516.57703 0 928100 -516.57703 -516.57703 0.20695014 0.12592075 0.65695175 -0.16202208 -516.57703 0 928200 -516.57703 -516.57703 -0.095948962 -0.15728115 -0.076454198 -0.054111535 -516.57703 0 928300 -516.57703 -516.57703 -0.0040565082 -0.005797335 -0.002075736 -0.0042964536 -516.57703 0 928400 -516.57703 -516.57703 -0.0016118992 -0.0017469503 -0.0049410794 0.0018523321 -516.57703 0 928500 -516.57703 -516.57703 3.9558389e-06 5.8109242e-06 -0.00041919416 0.00042525076 -516.57703 0 928600 -516.57703 -516.57703 -6.0853648e-07 -8.6458291e-06 1.2643986e-05 -5.8237663e-06 -516.57703 0 928700 -516.57703 -516.57703 -2.3685524e-07 -3.1337948e-07 -2.5674454e-08 -3.7151178e-07 -516.57703 0 928751 -516.57703 -516.57703 -1.2465907e-09 -2.9293024e-09 1.7292577e-09 -2.5397272e-09 -516.57703 0 Loop time of 0.472813 on 1 procs for 983 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 = -516.573275257 -516.577032984 -516.577032984 Force two-norm initial, final = 1.09594 5.21032e-12 Force max component initial, final = 0.824848 2.3267e-12 Final line search alpha, max atom move = 1 2.3267e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37883 | 0.37883 | 0.37883 | 0.0 | 80.12 Neigh | 0.02036 | 0.02036 | 0.02036 | 0.0 | 4.31 Comm | 0.018211 | 0.018211 | 0.018211 | 0.0 | 3.85 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.17 Other | | 0.05443 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 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 : 928751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928751 -516.62526 -516.62526 -41.444185 785.49729 68.176914 -978.00676 -516.62526 0 928800 -516.62984 -516.62984 10.011105 11.129567 9.0351179 9.8686306 -516.62984 0 928900 -516.63017 -516.63017 -1.0295521 0.025185449 -2.0177796 -1.096062 -516.63017 0 929000 -516.63017 -516.63017 0.75037732 4.2812148 -0.28399332 -1.7460896 -516.63017 0 929100 -516.63017 -516.63017 0.89610742 1.1067049 0.85096008 0.73065732 -516.63017 0 929200 -516.63017 -516.63017 -0.0015998464 0.019517167 0.026232307 -0.050549013 -516.63017 0 929300 -516.63017 -516.63017 0.002992983 -0.0017048172 0.0047573524 0.0059264138 -516.63017 0 929400 -516.63017 -516.63017 0.0003525745 0.0010041902 -9.7776188e-05 0.00015130945 -516.63017 0 929500 -516.63017 -516.63017 -0.00055804904 -0.00045601883 -0.00061848433 -0.00059964397 -516.63017 0 929561 -516.63017 -516.63017 2.3711955e-05 4.7756642e-05 2.9067355e-05 -5.6881305e-06 -516.63017 0 Loop time of 0.407162 on 1 procs for 810 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.625257486 -516.630174973 -516.630174973 Force two-norm initial, final = 1.02992 5.43142e-08 Force max component initial, final = 0.777099 3.79258e-08 Final line search alpha, max atom move = 1 3.79258e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3193 | 0.3193 | 0.3193 | 0.0 | 78.42 Neigh | 0.023012 | 0.023012 | 0.023012 | 0.0 | 5.65 Comm | 0.016331 | 0.016331 | 0.016331 | 0.0 | 4.01 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.18 Other | | 0.04767 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 929561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929561 -516.69411 -516.69411 -235.21636 376.16836 62.031566 -1143.849 -516.69411 0 929600 -516.70008 -516.70008 -123.02846 -4.5193583 -194.97825 -169.58777 -516.70008 0 929700 -516.70074 -516.70074 5.8092132 -14.215333 22.413477 9.2294953 -516.70074 0 929800 -516.70075 -516.70075 -2.5121402 -2.1954587 -3.4693244 -1.8716376 -516.70075 0 929900 -516.70075 -516.70075 -0.12772861 0.49896309 -0.47966304 -0.40248589 -516.70075 0 930000 -516.70075 -516.70075 0.054945118 0.052775481 0.039819225 0.072240648 -516.70075 0 930100 -516.70075 -516.70075 -0.020479492 -0.010782607 -0.03346081 -0.017195061 -516.70075 0 930134 -516.70075 -516.70075 0.00096272206 -0.0041451062 0.0043985755 0.002634697 -516.70075 0 Loop time of 0.293174 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 = -516.694111675 -516.700753127 -516.700753127 Force two-norm initial, final = 1.00321 6.03908e-06 Force max component initial, final = 0.908635 3.49268e-06 Final line search alpha, max atom move = 1 3.49268e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21776 | 0.21776 | 0.21776 | 0.0 | 74.28 Neigh | 0.030171 | 0.030171 | 0.030171 | 0.0 | 10.29 Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 4.28 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.16 Other | | 0.03214 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930134 -516.77962 -516.77962 -461.80651 -157.42777 62.280534 -1290.2723 -516.77962 0 930200 -516.78691 -516.78691 -12.537057 -7.9486447 -15.818839 -13.843686 -516.78691 0 930300 -516.78708 -516.78708 -0.20334476 0.42812132 -1.924234 0.88607844 -516.78708 0 930400 -516.78708 -516.78708 -0.13741015 -0.53405697 -0.16345213 0.28527864 -516.78708 0 930500 -516.78708 -516.78708 0.00044937294 -0.011367695 -0.013422109 0.026137923 -516.78708 0 930535 -516.78708 -516.78708 -0.0053056775 -0.0031094179 -0.007835375 -0.0049722396 -516.78708 0 Loop time of 0.194836 on 1 procs for 401 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 = -516.779620622 -516.787079595 -516.787079595 Force two-norm initial, final = 1.08726 7.80724e-06 Force max component initial, final = 1.02455 6.21844e-06 Final line search alpha, max atom move = 1 6.21844e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14743 | 0.14743 | 0.14743 | 0.0 | 75.67 Neigh | 0.018035 | 0.018035 | 0.018035 | 0.0 | 9.26 Comm | 0.0081248 | 0.0081248 | 0.0081248 | 0.0 | 4.17 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.04 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.15 Other | | 0.02087 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 930535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930535 -516.87282 -516.87282 -575.34135 -611.66129 99.569064 -1213.9318 -516.87282 0 930600 -516.87827 -516.87827 -41.548032 88.866683 -99.002687 -114.50809 -516.87827 0 930700 -516.87844 -516.87844 1.3587463 -2.9811842 3.3658582 3.6915648 -516.87844 0 930800 -516.87844 -516.87844 -0.64327698 -3.941927 0.27664151 1.7354546 -516.87844 0 930900 -516.87844 -516.87844 -2.0107679 -2.4377699 -1.4149406 -2.1795934 -516.87844 0 931000 -516.87844 -516.87844 0.22137673 0.22431202 0.37478206 0.065036111 -516.87844 0 931100 -516.87844 -516.87844 -0.029490908 -0.034715774 -0.032587032 -0.021169918 -516.87844 0 931200 -516.87844 -516.87844 0.02118329 0.024450812 0.012170392 0.026928666 -516.87844 0 931277 -516.87844 -516.87844 0.00052828908 0.00025109879 -0.00049166466 0.0018254331 -516.87844 0 Loop time of 0.345953 on 1 procs for 742 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 = -516.872821334 -516.878444246 -516.878444246 Force two-norm initial, final = 1.12694 1.52897e-06 Force max component initial, final = 0.963495 1.44879e-06 Final line search alpha, max atom move = 1 1.44879e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27183 | 0.27183 | 0.27183 | 0.0 | 78.57 Neigh | 0.020861 | 0.020861 | 0.020861 | 0.0 | 6.03 Comm | 0.013733 | 0.013733 | 0.013733 | 0.0 | 3.97 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.17 Other | | 0.03883 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 931277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931277 -516.9535 -516.9535 -520.65782 -747.45124 152.27603 -966.79826 -516.9535 0 931300 -516.95637 -516.95637 -66.190225 -128.91536 174.84873 -244.50405 -516.95637 0 931400 -516.95668 -516.95668 8.9135567 11.184646 8.727617 6.8284072 -516.95668 0 931500 -516.95669 -516.95669 -1.5388652 0.70854014 -5.2597257 -0.065410024 -516.95669 0 931600 -516.95669 -516.95669 0.0017403493 0.099960451 0.08925082 -0.18399022 -516.95669 0 931700 -516.95669 -516.95669 -0.00012647519 -0.00072385592 -0.0002007223 0.00054515264 -516.95669 0 931800 -516.95669 -516.95669 -2.7765734e-06 -2.575771e-06 -3.1659866e-06 -2.5879624e-06 -516.95669 0 931900 -516.95669 -516.95669 -9.5023158e-07 -6.9547136e-07 -1.5104189e-06 -6.4480452e-07 -516.95669 0 932000 -516.95669 -516.95669 -2.7450462e-09 2.3592428e-08 2.444618e-08 -5.6273746e-08 -516.95669 0 932030 -516.95669 -516.95669 5.3049175e-08 5.3862852e-08 -1.7094015e-08 1.2237869e-07 -516.95669 0 Loop time of 0.339616 on 1 procs for 753 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.95349597 -516.956687749 -516.956687749 Force two-norm initial, final = 1.00761 1.08669e-10 Force max component initial, final = 0.76703 9.7086e-11 Final line search alpha, max atom move = 1 9.7086e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27371 | 0.27371 | 0.27371 | 0.0 | 80.59 Neigh | 0.013484 | 0.013484 | 0.013484 | 0.0 | 3.97 Comm | 0.013231 | 0.013231 | 0.013231 | 0.0 | 3.90 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.16 Other | | 0.03853 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 Neighbor list builds = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932030 -517.00588 -517.00588 -319.71224 -639.20907 282.31127 -602.23891 -517.00588 0 932100 -517.00698 -517.00698 13.183011 13.613809 25.030894 0.90433209 -517.00698 0 932200 -517.00701 -517.00701 -0.58204038 -0.5432515 -0.9600451 -0.24282454 -517.00701 0 932300 -517.00701 -517.00701 -1.4897867 -1.5502727 -2.7676728 -0.15141478 -517.00701 0 932400 -517.00701 -517.00701 -0.01808743 0.019405447 -0.053518893 -0.020148845 -517.00701 0 932412 -517.00701 -517.00701 -0.078441603 -0.13070705 -0.061081821 -0.043535938 -517.00701 0 Loop time of 0.188998 on 1 procs for 382 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 = -517.005884187 -517.007010602 -517.007010602 Force two-norm initial, final = 0.745815 0.000130451 Force max component initial, final = 0.506967 0.000103669 Final line search alpha, max atom move = 1 0.000103669 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15031 | 0.15031 | 0.15031 | 0.0 | 79.53 Neigh | 0.010159 | 0.010159 | 0.010159 | 0.0 | 5.38 Comm | 0.007355 | 0.007355 | 0.007355 | 0.0 | 3.89 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.04 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.16 Other | | 0.02081 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 932412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932412 -517.01907 -517.01907 -175.28611 -661.18118 405.38959 -270.06674 -517.01907 0 932500 -517.01933 -517.01933 14.292833 0.49048954 11.729365 30.658644 -517.01933 0 932600 -517.01934 -517.01934 -0.13473797 -0.12353863 -0.3709873 0.090312029 -517.01934 0 932700 -517.01934 -517.01934 0.0031677233 0.0094226503 0.010109051 -0.010028531 -517.01934 0 932800 -517.01934 -517.01934 -0.00022136596 0.012358748 -0.019210289 0.006187443 -517.01934 0 932839 -517.01934 -517.01934 -0.00016498306 -0.0004779395 -0.00017440211 0.00015739244 -517.01934 0 Loop time of 0.196499 on 1 procs for 427 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.019067666 -517.019335089 -517.019335089 Force two-norm initial, final = 0.653419 6.37546e-07 Force max component initial, final = 0.524298 3.79056e-07 Final line search alpha, max atom move = 1 3.79056e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.163 | 0.163 | 0.163 | 0.0 | 82.95 Neigh | 0.0047863 | 0.0047863 | 0.0047863 | 0.0 | 2.44 Comm | 0.0069473 | 0.0069473 | 0.0069473 | 0.0 | 3.54 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.03 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.16 Other | | 0.02139 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 932839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932839 -516.99152 -516.99152 -60.265244 -636.32673 413.6257 41.905303 -516.99152 0 932900 -516.99166 -516.99166 0.88061682 3.5663747 -1.0396963 0.11517201 -516.99166 0 933000 -516.99166 -516.99166 0.33167485 -0.36633911 1.2458864 0.11547728 -516.99166 0 933100 -516.99166 -516.99166 -0.23419198 0.40561574 -0.49001421 -0.61817748 -516.99166 0 933200 -516.99166 -516.99166 0.052512348 0.022268316 0.080879059 0.054389669 -516.99166 0 933300 -516.99166 -516.99166 -0.00013608016 -0.0002901908 0.00041429403 -0.00053234372 -516.99166 0 933400 -516.99166 -516.99166 -1.1149018e-05 -5.6931487e-06 3.5326711e-06 -3.1286576e-05 -516.99166 0 933425 -516.99166 -516.99166 -2.0162231e-06 -1.4073915e-06 -2.1232907e-06 -2.517987e-06 -516.99166 0 Loop time of 0.271599 on 1 procs for 586 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 = -516.9915209 -516.991657337 -516.991657337 Force two-norm initial, final = 0.603431 4.19852e-09 Force max component initial, final = 0.504541 1.99639e-09 Final line search alpha, max atom move = 1 1.99639e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2301 | 0.2301 | 0.2301 | 0.0 | 84.72 Neigh | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.34 Comm | 0.0095055 | 0.0095055 | 0.0095055 | 0.0 | 3.50 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.04 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.18 Other | | 0.03048 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 933425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933425 -516.93402 -516.93402 112.49163 -461.5195 416.7984 382.19599 -516.93402 0 933500 -516.93469 -516.93469 1.0097956 0.83513754 0.52586598 1.6683832 -516.93469 0 933600 -516.9347 -516.9347 -0.75756525 -0.61009539 -2.3351139 0.67251355 -516.9347 0 933700 -516.9347 -516.9347 -0.40349395 -0.85946955 0.57313789 -0.9241502 -516.9347 0 933800 -516.9347 -516.9347 0.41112962 0.57481759 -0.070458668 0.72902995 -516.9347 0 933895 -516.9347 -516.9347 -0.01164124 0.017667593 -0.019912929 -0.032678384 -516.9347 0 Loop time of 0.209046 on 1 procs for 470 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 = -516.934020931 -516.934699323 -516.934699323 Force two-norm initial, final = 0.589915 3.35676e-05 Force max component initial, final = 0.365927 2.59088e-05 Final line search alpha, max atom move = 1 2.59088e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16486 | 0.16486 | 0.16486 | 0.0 | 78.86 Neigh | 0.011545 | 0.011545 | 0.011545 | 0.0 | 5.52 Comm | 0.0084579 | 0.0084579 | 0.0084579 | 0.0 | 4.05 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.16 Other | | 0.02378 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 933895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933895 -516.85848 -516.85848 252.50246 -358.29108 408.21352 707.58493 -516.85848 0 933900 -516.85956 -516.85956 -733.42718 -876.77218 -381.59391 -941.91544 -516.85956 0 934000 -516.86029 -516.86029 4.8391278 4.917116 6.9277559 2.6725116 -516.86029 0 934100 -516.86029 -516.86029 0.45485721 0.54365167 0.18871622 0.63220372 -516.86029 0 934200 -516.86029 -516.86029 -0.26826094 -0.079327545 -0.49533419 -0.23012108 -516.86029 0 934300 -516.86029 -516.86029 0.002784454 -0.0090223767 0.019282179 -0.0019064404 -516.86029 0 934400 -516.86029 -516.86029 6.1152689e-05 8.1944337e-05 -2.9948572e-05 0.0001314623 -516.86029 0 934435 -516.86029 -516.86029 1.5770536e-07 1.0192095e-05 3.4755814e-05 -4.4474793e-05 -516.86029 0 Loop time of 0.246655 on 1 procs for 540 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 = -516.858478478 -516.860293 -516.860293 Force two-norm initial, final = 0.730749 4.55977e-08 Force max component initial, final = 0.561077 3.52649e-08 Final line search alpha, max atom move = 1 3.52649e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18837 | 0.18837 | 0.18837 | 0.0 | 76.37 Neigh | 0.018831 | 0.018831 | 0.018831 | 0.0 | 7.63 Comm | 0.010479 | 0.010479 | 0.010479 | 0.0 | 4.25 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.04 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.17 Other | | 0.02847 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 934435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934435 -516.7786 -516.7786 401.38265 -156.95349 388.61213 972.48932 -516.7786 0 934500 -516.78192 -516.78192 0.43983415 12.117484 -6.870914 -3.9270674 -516.78192 0 934600 -516.78198 -516.78198 -1.8641099 -1.572174 -2.4842502 -1.5359056 -516.78198 0 934700 -516.78198 -516.78198 -0.32951226 -0.10267808 -0.432218 -0.45364072 -516.78198 0 934800 -516.78198 -516.78198 0.019034107 0.052794413 0.015687164 -0.011379257 -516.78198 0 934900 -516.78198 -516.78198 0.004930628 0.01153401 -0.011964953 0.015222827 -516.78198 0 935000 -516.78198 -516.78198 2.4879976e-05 4.8178417e-05 2.741799e-05 -9.5647933e-07 -516.78198 0 935035 -516.78198 -516.78198 -2.4960703e-06 1.8915317e-06 -4.707238e-06 -4.6725045e-06 -516.78198 0 Loop time of 0.262639 on 1 procs for 600 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 = -516.778595486 -516.781982671 -516.781982671 Force two-norm initial, final = 0.87495 1.37164e-08 Force max component initial, final = 0.771284 3.73413e-09 Final line search alpha, max atom move = 1 3.73413e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20421 | 0.20421 | 0.20421 | 0.0 | 77.75 Neigh | 0.016766 | 0.016766 | 0.016766 | 0.0 | 6.38 Comm | 0.010969 | 0.010969 | 0.010969 | 0.0 | 4.18 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.03 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.16 Other | | 0.0302 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 935035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935035 -516.70913 -516.70913 560.18877 157.39656 331.82222 1191.3475 -516.70913 0 935100 -516.7144 -516.7144 -10.504371 -10.227945 -9.0261497 -12.25902 -516.7144 0 935200 -516.71455 -516.71455 1.2808095 1.4928663 0.6859324 1.66363 -516.71455 0 935300 -516.71455 -516.71455 -0.08418265 0.56047962 -0.92733178 0.11430421 -516.71455 0 935400 -516.71455 -516.71455 -0.3470598 -0.23427616 -0.31173308 -0.49517018 -516.71455 0 935414 -516.71455 -516.71455 0.0045970004 0.03205973 0.015459033 -0.033727762 -516.71455 0 Loop time of 0.17284 on 1 procs for 379 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 = -516.709133728 -516.714549024 -516.714549024 Force two-norm initial, final = 1.03334 4.52803e-05 Force max component initial, final = 0.945166 2.676e-05 Final line search alpha, max atom move = 1 2.676e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13089 | 0.13089 | 0.13089 | 0.0 | 75.73 Neigh | 0.015217 | 0.015217 | 0.015217 | 0.0 | 8.80 Comm | 0.0072792 | 0.0072792 | 0.0072792 | 0.0 | 4.21 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.03 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.17 Other | | 0.01911 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 63 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 : 935414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935414 -516.66506 -516.66506 771.71243 608.49149 284.74962 1421.8962 -516.66506 0 935500 -516.67334 -516.67334 -9.3710316 -12.167931 1.1707356 -17.115899 -516.67334 0 935600 -516.67352 -516.67352 0.21773242 0.4747403 -0.21788461 0.39634156 -516.67352 0 935700 -516.67352 -516.67352 -4.4900618 -4.5701036 -5.5074453 -3.3926366 -516.67352 0 935800 -516.67352 -516.67352 0.37752366 0.32053093 0.13416129 0.67787875 -516.67352 0 935842 -516.67352 -516.67352 0.020743176 0.048794401 -0.0016198503 0.015054978 -516.67352 0 Loop time of 0.207422 on 1 procs for 428 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 = -516.665061094 -516.673521774 -516.673521774 Force two-norm initial, final = 1.299 4.63144e-05 Force max component initial, final = 1.1286 3.87463e-05 Final line search alpha, max atom move = 1 3.87463e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14805 | 0.14805 | 0.14805 | 0.0 | 71.37 Neigh | 0.027628 | 0.027628 | 0.027628 | 0.0 | 13.32 Comm | 0.0092869 | 0.0092869 | 0.0092869 | 0.0 | 4.48 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.03 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.15 Other | | 0.0221 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 935842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935842 -516.65441 -516.65441 641.32456 642.25817 187.00211 1094.7134 -516.65441 0 935900 -516.65915 -516.65915 19.15841 82.726321 -33.303864 8.0527715 -516.65915 0 936000 -516.65933 -516.65933 -2.4242321 -3.0763625 -3.3072491 -0.88908474 -516.65933 0 936100 -516.65933 -516.65933 -0.87147143 -0.1093675 -1.2402524 -1.2647944 -516.65933 0 936200 -516.65933 -516.65933 0.20975515 0.27591611 0.26005707 0.093292274 -516.65933 0 936300 -516.65933 -516.65933 0.0021610249 0.0013631781 0.0043496467 0.00077024972 -516.65933 0 936400 -516.65933 -516.65933 1.2469682e-05 7.4950862e-06 1.4382929e-05 1.553103e-05 -516.65933 0 936498 -516.65933 -516.65933 -3.0465647e-09 -7.4594067e-09 -2.0140519e-09 3.3376453e-10 -516.65933 0 Loop time of 0.287379 on 1 procs for 656 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.654412232 -516.659331573 -516.659331573 Force two-norm initial, final = 1.05613 8.53593e-12 Force max component initial, final = 0.869486 5.92648e-12 Final line search alpha, max atom move = 1 5.92648e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22511 | 0.22511 | 0.22511 | 0.0 | 78.33 Neigh | 0.016911 | 0.016911 | 0.016911 | 0.0 | 5.88 Comm | 0.011706 | 0.011706 | 0.011706 | 0.0 | 4.07 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.04 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.17 Other | | 0.03307 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 936498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936498 -516.65491 -516.65491 345.31011 383.2942 83.286474 569.34966 -516.65491 0 936500 -516.65497 -516.65497 -13.703084 -8.1120615 88.121401 -121.11859 -516.65497 0 936600 -516.65625 -516.65625 -5.9515297 -17.207329 8.1618415 -8.8091017 -516.65625 0 936700 -516.65625 -516.65625 -1.2581741 -3.7701326 3.9699009 -3.9742907 -516.65625 0 936800 -516.65625 -516.65625 -0.20295412 -0.31403557 -0.34598304 0.05115624 -516.65625 0 936900 -516.65625 -516.65625 -0.062218632 0.15669655 -0.32931149 -0.014040955 -516.65625 0 937000 -516.65625 -516.65625 -0.013604862 -0.014482829 0.00032933609 -0.026661093 -516.65625 0 937100 -516.65625 -516.65625 -0.0025580639 -0.0019883174 -0.0012511575 -0.0044347168 -516.65625 0 937177 -516.65625 -516.65625 0.0051310296 0.0072118682 0.0059011182 0.0022801023 -516.65625 0 Loop time of 0.304726 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.654906953 -516.656252047 -516.656252047 Force two-norm initial, final = 0.567877 1.1358e-05 Force max component initial, final = 0.452444 5.73189e-06 Final line search alpha, max atom move = 1 5.73189e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23866 | 0.23866 | 0.23866 | 0.0 | 78.32 Neigh | 0.017566 | 0.017566 | 0.017566 | 0.0 | 5.76 Comm | 0.012452 | 0.012452 | 0.012452 | 0.0 | 4.09 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.04 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.16 Other | | 0.03544 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 937177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937177 -516.65642 -516.65642 -24.621263 -34.804002 -7.2438344 -31.815953 -516.65642 0 937200 -516.65643 -516.65643 6.2054648 5.0980026 8.0487631 5.4696286 -516.65643 0 937300 -516.65643 -516.65643 -0.27098293 0.025252009 -0.64290597 -0.19529482 -516.65643 0 937400 -516.65643 -516.65643 0.055605913 0.25525964 -0.15276355 0.064321652 -516.65643 0 937500 -516.65643 -516.65643 -0.011821055 0.030879951 0.0050651592 -0.071408276 -516.65643 0 937590 -516.65643 -516.65643 -0.0026822649 0.0032680419 -0.0073398239 -0.0039750126 -516.65643 0 Loop time of 0.171027 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 = -516.656419288 -516.656426461 -516.656426461 Force two-norm initial, final = 0.0396534 8.14304e-06 Force max component initial, final = 0.0276653 5.83421e-06 Final line search alpha, max atom move = 1 5.83421e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14067 | 0.14067 | 0.14067 | 0.0 | 82.25 Neigh | 0.0026238 | 0.0026238 | 0.0026238 | 0.0 | 1.53 Comm | 0.0065196 | 0.0065196 | 0.0065196 | 0.0 | 3.81 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.18 Other | | 0.02085 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937590 -516.65862 -516.65862 -364.53718 -426.63017 -95.265969 -571.71539 -516.65862 0 937600 -516.65979 -516.65979 64.024001 258.24353 181.88757 -248.0591 -516.65979 0 937700 -516.66013 -516.66013 0.99187658 1.480904 -0.68266503 2.1773908 -516.66013 0 937800 -516.66014 -516.66014 -0.068822049 -1.659608 1.1543734 0.29876845 -516.66014 0 937900 -516.66014 -516.66014 -0.60802077 0.39230636 -2.1426635 -0.073705154 -516.66014 0 938000 -516.66014 -516.66014 -0.20514564 0.021158497 -0.49226523 -0.14433019 -516.66014 0 938100 -516.66014 -516.66014 -0.060118702 0.0047374638 0.080836443 -0.26593001 -516.66014 0 938200 -516.66014 -516.66014 -0.065888417 -0.16696296 0.012304314 -0.043006604 -516.66014 0 938300 -516.66014 -516.66014 -0.010779695 -0.11957149 0.087481315 -0.00024891046 -516.66014 0 938345 -516.66014 -516.66014 -0.0012930507 -0.022899495 0.0029150112 0.016105332 -516.66014 0 Loop time of 0.32844 on 1 procs for 755 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 = -516.658620055 -516.660139187 -516.660139187 Force two-norm initial, final = 0.592643 2.32212e-05 Force max component initial, final = 0.454441 1.81997e-05 Final line search alpha, max atom move = 1 1.81997e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26425 | 0.26425 | 0.26425 | 0.0 | 80.46 Neigh | 0.011575 | 0.011575 | 0.011575 | 0.0 | 3.52 Comm | 0.012907 | 0.012907 | 0.012907 | 0.0 | 3.93 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.04 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.19 Other | | 0.03895 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 938345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938345 -516.67159 -516.67159 -558.42137 -573.44149 -192.44353 -909.3791 -516.67159 0 938400 -516.67545 -516.67545 7.7201066 -73.340451 93.831857 2.6689137 -516.67545 0 938500 -516.67565 -516.67565 -1.1065807 -0.75298532 1.4491285 -4.0158852 -516.67565 0 938600 -516.67565 -516.67565 -0.28703659 0.63186509 -1.8691279 0.37615308 -516.67565 0 938700 -516.67565 -516.67565 -0.37053817 -0.30142925 -0.44464206 -0.3655432 -516.67565 0 938800 -516.67565 -516.67565 -0.25537394 -0.3952375 -0.33052693 -0.040357386 -516.67565 0 938900 -516.67565 -516.67565 -0.13951668 -0.015114039 -0.16516028 -0.23827571 -516.67565 0 938953 -516.67565 -516.67565 0.052158845 0.036819851 0.036803726 0.082852957 -516.67565 0 Loop time of 0.262428 on 1 procs for 608 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 = -516.671585243 -516.675652896 -516.675652896 Force two-norm initial, final = 0.903213 0.000107135 Force max component initial, final = 0.722632 6.5827e-05 Final line search alpha, max atom move = 1 6.5827e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20759 | 0.20759 | 0.20759 | 0.0 | 79.10 Neigh | 0.012975 | 0.012975 | 0.012975 | 0.0 | 4.94 Comm | 0.010766 | 0.010766 | 0.010766 | 0.0 | 4.10 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.04 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.16 Other | | 0.03058 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 938953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938953 -516.71013 -516.71013 -657.90334 -557.13624 -249.60001 -1166.9738 -516.71013 0 939000 -516.71644 -516.71644 54.596943 61.997115 77.209592 24.584122 -516.71644 0 939100 -516.71671 -516.71671 15.744458 24.139656 -12.135435 35.229153 -516.71671 0 939200 -516.71672 -516.71672 -0.56527492 -0.37206475 -0.75367274 -0.57008727 -516.71672 0 939300 -516.71672 -516.71672 -0.33031103 -0.23502471 -0.30041898 -0.45548941 -516.71672 0 939400 -516.71672 -516.71672 -0.023948184 -0.028391719 -0.0093227677 -0.034130064 -516.71672 0 939500 -516.71672 -516.71672 3.1958768e-05 2.3810176e-08 4.2630368e-05 5.3222125e-05 -516.71672 0 939600 -516.71672 -516.71672 -1.4511715e-07 1.5564912e-06 1.7758847e-07 -2.1694311e-06 -516.71672 0 939700 -516.71672 -516.71672 3.7848553e-09 2.9454777e-09 1.0191325e-08 -1.7822371e-09 -516.71672 0 939710 -516.71672 -516.71672 4.2381991e-08 7.0659369e-08 5.8325063e-08 -1.8384586e-09 -516.71672 0 Loop time of 0.33498 on 1 procs for 757 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.710125173 -516.716715216 -516.716715216 Force two-norm initial, final = 1.09577 7.52697e-11 Force max component initial, final = 0.926899 5.61048e-11 Final line search alpha, max atom move = 1 5.61048e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25836 | 0.25836 | 0.25836 | 0.0 | 77.13 Neigh | 0.022553 | 0.022553 | 0.022553 | 0.0 | 6.73 Comm | 0.014193 | 0.014193 | 0.014193 | 0.0 | 4.24 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.18 Other | | 0.03916 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 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 : 939710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939710 -516.77648 -516.77648 -500.42801 -175.65629 -302.72423 -1022.9035 -516.77648 0 939800 -516.78108 -516.78108 37.864468 75.467267 25.329407 12.796731 -516.78108 0 939900 -516.78108 -516.78108 -0.37920635 -0.43354735 -0.45014949 -0.2539222 -516.78108 0 940000 -516.78108 -516.78108 0.4088412 0.47103189 0.45341777 0.30207394 -516.78108 0 940100 -516.78108 -516.78108 -0.19357678 -0.51901217 -0.28053414 0.21881598 -516.78108 0 940200 -516.78108 -516.78108 0.012423327 0.073950218 0.066531015 -0.10321125 -516.78108 0 940300 -516.78108 -516.78108 0.0054328454 -0.027054956 0.034218992 0.0091345008 -516.78108 0 940339 -516.78108 -516.78108 -0.0021685461 -0.0039608964 -0.00098084839 -0.0015638935 -516.78108 0 Loop time of 0.275641 on 1 procs for 629 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.776483176 -516.781084698 -516.781084698 Force two-norm initial, final = 0.903775 6.03647e-06 Force max component initial, final = 0.812023 3.14316e-06 Final line search alpha, max atom move = 1 3.14316e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21562 | 0.21562 | 0.21562 | 0.0 | 78.23 Neigh | 0.015493 | 0.015493 | 0.015493 | 0.0 | 5.62 Comm | 0.011469 | 0.011469 | 0.011469 | 0.0 | 4.16 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.04 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.18 Other | | 0.03246 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 940339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940339 -516.8516 -516.8516 -379.89385 110.17441 -392.98563 -856.87033 -516.8516 0 940400 -516.85456 -516.85456 -22.326685 -28.786482 -59.708278 21.514706 -516.85456 0 940500 -516.85463 -516.85463 -0.34506254 -2.0546791 1.2380658 -0.21857429 -516.85463 0 940600 -516.85463 -516.85463 0.031740517 0.10227952 1.1278208 -1.1348788 -516.85463 0 940700 -516.85463 -516.85463 -1.2807627 -2.3194989 0.91265703 -2.4354461 -516.85463 0 940800 -516.85463 -516.85463 -0.11199839 -0.095434947 -0.10374776 -0.13681246 -516.85463 0 940900 -516.85463 -516.85463 -0.13769407 -0.30125648 -0.026604799 -0.085220936 -516.85463 0 941000 -516.85463 -516.85463 -0.022941852 -0.0063982175 -0.035932977 -0.026494361 -516.85463 0 941100 -516.85463 -516.85463 0.00089377621 0.0037580403 0.00024465715 -0.0013213689 -516.85463 0 941200 -516.85463 -516.85463 0.0002901016 0.00052799748 0.00045724251 -0.00011493518 -516.85463 0 941300 -516.85463 -516.85463 1.2573765e-06 3.3291904e-06 -9.7346603e-07 1.4164052e-06 -516.85463 0 941400 -516.85463 -516.85463 -7.969071e-08 -5.3329743e-08 -1.2430554e-07 -6.1436849e-08 -516.85463 0 941465 -516.85463 -516.85463 -1.0855961e-08 -1.1940951e-08 -2.3741263e-09 -1.8252807e-08 -516.85463 0 Loop time of 0.48903 on 1 procs for 1126 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.851599013 -516.854632286 -516.854632286 Force two-norm initial, final = 0.788925 2.29088e-11 Force max component initial, final = 0.679942 1.44837e-11 Final line search alpha, max atom move = 1 1.44837e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38934 | 0.38934 | 0.38934 | 0.0 | 79.61 Neigh | 0.019595 | 0.019595 | 0.019595 | 0.0 | 4.01 Comm | 0.019939 | 0.019939 | 0.019939 | 0.0 | 4.08 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.18 Other | | 0.05912 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 941465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941465 -516.92169 -516.92169 -249.51769 312.96649 -419.78858 -641.73097 -516.92169 0 941500 -516.92326 -516.92326 -1.4560087 -33.545759 19.521548 9.6561847 -516.92326 0 941600 -516.92334 -516.92334 -3.4564787 -24.1013 7.1146016 6.6172624 -516.92334 0 941700 -516.92335 -516.92335 -0.91544331 -1.2242598 -0.8174942 -0.70457594 -516.92335 0 941800 -516.92335 -516.92335 0.026871155 0.057118782 0.04409196 -0.020597279 -516.92335 0 941900 -516.92335 -516.92335 0.015756817 0.015539207 0.035822298 -0.0040910543 -516.92335 0 942000 -516.92335 -516.92335 0.0027410447 -0.0076227863 0.011072934 0.0047729861 -516.92335 0 942100 -516.92335 -516.92335 0.0095683703 0.019112723 0.0021007165 0.0074916709 -516.92335 0 942200 -516.92335 -516.92335 0.010056954 0.008941439 0.0093374813 0.011891941 -516.92335 0 942262 -516.92335 -516.92335 -9.70389e-06 -1.001269e-05 -9.3540674e-06 -9.7449129e-06 -516.92335 0 Loop time of 0.369451 on 1 procs for 797 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.921690027 -516.92334511 -516.92334511 Force two-norm initial, final = 0.679967 1.36761e-08 Force max component initial, final = 0.509073 7.93989e-09 Final line search alpha, max atom move = 1 7.93989e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29637 | 0.29637 | 0.29637 | 0.0 | 80.22 Neigh | 0.015806 | 0.015806 | 0.015806 | 0.0 | 4.28 Comm | 0.014252 | 0.014252 | 0.014252 | 0.0 | 3.86 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.17 Other | | 0.04228 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9475 ave 9475 max 9475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9475 Ave neighs/atom = 81.681 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942262 -516.97363 -516.97363 -134.74 422.33319 -426.49801 -400.05517 -516.97363 0 942300 -516.97426 -516.97426 116.86127 146.80909 64.001568 139.77315 -516.97426 0 942400 -516.97431 -516.97431 0.80561185 0.67805778 0.96445545 0.77432233 -516.97431 0 942500 -516.97431 -516.97431 0.032194574 0.011543647 0.077520274 0.0075198005 -516.97431 0 942600 -516.97431 -516.97431 0.00062451797 0.0031773122 0.00031671483 -0.0016204732 -516.97431 0 942700 -516.97431 -516.97431 1.3547926e-07 1.9063983e-07 7.8427438e-08 1.373705e-07 -516.97431 0 942800 -516.97431 -516.97431 3.1472854e-09 7.0684366e-09 3.2090436e-09 -8.3562413e-10 -516.97431 0 942812 -516.97431 -516.97431 -3.3278386e-09 -6.6314453e-09 -4.1347769e-09 7.827064e-10 -516.97431 0 Loop time of 0.271162 on 1 procs for 550 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.973630311 -516.974306736 -516.974306736 Force two-norm initial, final = 0.582422 7.62111e-12 Force max component initial, final = 0.338269 5.25789e-12 Final line search alpha, max atom move = 1 5.25789e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21672 | 0.21672 | 0.21672 | 0.0 | 79.92 Neigh | 0.013319 | 0.013319 | 0.013319 | 0.0 | 4.91 Comm | 0.010334 | 0.010334 | 0.010334 | 0.0 | 3.81 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.16 Other | | 0.03026 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 942812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942812 -516.9958 -516.9958 47.645597 638.72219 -419.52503 -76.260369 -516.9958 0 942900 -516.99593 -516.99593 -3.1587966 -1.484874 -3.8866091 -4.1049068 -516.99593 0 943000 -516.99593 -516.99593 0.24641994 0.31794532 -0.083271317 0.50458581 -516.99593 0 943100 -516.99593 -516.99593 0.13599799 0.022474391 0.35636899 0.029150597 -516.99593 0 943200 -516.99593 -516.99593 0.0034782741 0.0061841914 -0.0009344131 0.0051850439 -516.99593 0 943300 -516.99593 -516.99593 -6.1686812e-05 0.00025341995 0.00068086973 -0.0011193501 -516.99593 0 943345 -516.99593 -516.99593 -1.0953388e-06 2.3671754e-05 -7.5584693e-05 4.8626922e-05 -516.99593 0 Loop time of 0.240286 on 1 procs for 533 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 = -516.995802659 -516.99593466 -516.99593466 Force two-norm initial, final = 0.609419 1.19188e-07 Force max component initial, final = 0.506539 5.99569e-08 Final line search alpha, max atom move = 1 5.99569e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20229 | 0.20229 | 0.20229 | 0.0 | 84.19 Neigh | 0.0013556 | 0.0013556 | 0.0013556 | 0.0 | 0.56 Comm | 0.0084832 | 0.0084832 | 0.0084832 | 0.0 | 3.53 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.16 Other | | 0.02768 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 943345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943345 -516.97812 -516.97812 150.32778 630.38842 -400.84112 221.43603 -516.97812 0 943400 -516.97839 -516.97839 -2.9009424 1.3686135 -2.6930127 -7.378428 -516.97839 0 943500 -516.97839 -516.97839 -0.7357294 0.04498024 -2.2648467 0.012678256 -516.97839 0 943600 -516.97839 -516.97839 -0.12439457 -0.27467349 0.034644202 -0.13315442 -516.97839 0 943700 -516.97839 -516.97839 0.0082658095 0.0059119365 0.011650422 0.0072350703 -516.97839 0 943800 -516.97839 -516.97839 0.0018541534 0.00082706931 0.0016612743 0.0030741165 -516.97839 0 943900 -516.97839 -516.97839 5.5807465e-05 0.00011355586 4.0101778e-05 1.3764762e-05 -516.97839 0 944000 -516.97839 -516.97839 6.3989246e-08 2.0481305e-07 5.1405392e-07 -5.2689923e-07 -516.97839 0 944099 -516.97839 -516.97839 -2.0262343e-09 2.1642537e-08 8.5865101e-09 -3.630775e-08 -516.97839 0 Loop time of 0.344787 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.978118952 -516.978393195 -516.978393195 Force two-norm initial, final = 0.620768 3.64979e-11 Force max component initial, final = 0.499939 2.87953e-11 Final line search alpha, max atom move = 1 2.87953e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28426 | 0.28426 | 0.28426 | 0.0 | 82.44 Neigh | 0.0070961 | 0.0070961 | 0.0070961 | 0.0 | 2.06 Comm | 0.012814 | 0.012814 | 0.012814 | 0.0 | 3.72 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.19 Other | | 0.03987 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 944099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944099 -516.92468 -516.92468 325.31057 660.67983 -261.88125 577.13312 -516.92468 0 944100 -516.92479 -516.92479 -236.93478 -101.70747 -419.18896 -189.90792 -516.92479 0 944200 -516.926 -516.926 -2.1731449 9.2191427 -17.947708 2.2091309 -516.926 0 944300 -516.92601 -516.92601 -2.1483773 -3.2385399 -1.2405853 -1.9660066 -516.92601 0 944400 -516.92601 -516.92601 -0.27048657 -0.2093684 -0.36863273 -0.23345858 -516.92601 0 944500 -516.92601 -516.92601 -0.087107238 -0.012413027 -0.10015465 -0.14875403 -516.92601 0 944600 -516.92601 -516.92601 -0.00088990423 -0.0013333902 -0.00032053794 -0.0010157845 -516.92601 0 944700 -516.92601 -516.92601 -8.9506282e-06 -8.3954489e-06 -1.4788782e-05 -3.6676535e-06 -516.92601 0 944800 -516.92601 -516.92601 -9.3748998e-09 -1.6801546e-08 -7.3413823e-08 6.209067e-08 -516.92601 0 944852 -516.92601 -516.92601 4.2088784e-08 6.5401701e-08 3.4697575e-08 2.6167076e-08 -516.92601 0 Loop time of 0.345327 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 = -516.924681658 -516.926009779 -516.926009779 Force two-norm initial, final = 0.742744 7.39284e-11 Force max component initial, final = 0.524011 5.18721e-11 Final line search alpha, max atom move = 1 5.18721e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27465 | 0.27465 | 0.27465 | 0.0 | 79.53 Neigh | 0.015901 | 0.015901 | 0.015901 | 0.0 | 4.60 Comm | 0.013795 | 0.013795 | 0.013795 | 0.0 | 3.99 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.04 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.17 Other | | 0.04027 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 944852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944852 -516.84582 -516.84582 496.80364 710.873 -147.28336 926.82128 -516.84582 0 944900 -516.84908 -516.84908 10.370585 38.342322 18.740014 -25.97058 -516.84908 0 945000 -516.84927 -516.84927 -1.9574007 -1.1380264 -2.3582128 -2.375963 -516.84927 0 945100 -516.84928 -516.84928 -0.26043941 -0.76151225 -0.30945364 0.28964764 -516.84928 0 945116 -516.84928 -516.84928 -0.015337577 -0.072837927 0.045755967 -0.01893077 -516.84928 0 Loop time of 0.13696 on 1 procs for 264 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 = -516.845816771 -516.849275143 -516.849275143 Force two-norm initial, final = 0.96745 9.63802e-05 Force max component initial, final = 0.735257 5.77903e-05 Final line search alpha, max atom move = 1 5.77903e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09898 | 0.09898 | 0.09898 | 0.0 | 72.27 Neigh | 0.016852 | 0.016852 | 0.016852 | 0.0 | 12.30 Comm | 0.0060959 | 0.0060959 | 0.0060959 | 0.0 | 4.45 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.15 Other | | 0.01478 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 945116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945116 -516.75814 -516.75814 513.94143 504.03984 -104.39561 1142.1801 -516.75814 0 945200 -516.76363 -516.76363 21.561069 -6.3329397 25.653312 45.362835 -516.76363 0 945300 -516.76369 -516.76369 -1.4190874 -1.3485244 -0.88091582 -2.027822 -516.76369 0 945400 -516.7637 -516.7637 -1.1615831 -4.4552966 1.5045679 -0.53402056 -516.7637 0 945484 -516.7637 -516.7637 -0.014125767 0.025432718 -0.047075273 -0.020734747 -516.7637 0 Loop time of 0.181749 on 1 procs for 368 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 = -516.758136325 -516.763696521 -516.763696521 Force two-norm initial, final = 1.04256 5.33096e-05 Force max component initial, final = 0.906424 3.7379e-05 Final line search alpha, max atom move = 1 3.7379e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13333 | 0.13333 | 0.13333 | 0.0 | 73.36 Neigh | 0.020712 | 0.020712 | 0.020712 | 0.0 | 11.40 Comm | 0.0078857 | 0.0078857 | 0.0078857 | 0.0 | 4.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.17 Other | | 0.01947 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 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 : 945484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945484 -516.67841 -516.67841 379.38589 22.993289 -68.905939 1184.0703 -516.67841 0 945500 -516.68408 -516.68408 -48.909033 -106.45808 -40.343255 0.074235873 -516.68408 0 945600 -516.6848 -516.6848 7.7018195 2.1461183 4.0524322 16.906908 -516.6848 0 945700 -516.68481 -516.68481 -1.9515268 1.4981118 -12.205655 4.8529631 -516.68481 0 945800 -516.68482 -516.68482 -0.52430044 -0.32635804 -0.48701461 -0.75952867 -516.68482 0 945900 -516.68482 -516.68482 0.74177742 1.0019874 0.85026823 0.3730766 -516.68482 0 946000 -516.68482 -516.68482 0.0034079137 0.0018637127 -0.00079068165 0.0091507099 -516.68482 0 946100 -516.68482 -516.68482 0.022207689 0.01716805 -0.012964112 0.062419129 -516.68482 0 946200 -516.68482 -516.68482 0.00021233497 0.00034994294 0.00045343423 -0.00016637226 -516.68482 0 946300 -516.68482 -516.68482 2.3059044e-08 1.1568764e-08 2.6976332e-08 3.0632037e-08 -516.68482 0 946400 -516.68482 -516.68482 7.8587257e-08 6.426272e-09 1.292465e-07 1.00089e-07 -516.68482 0 946455 -516.68482 -516.68482 5.3195011e-09 3.9658639e-09 9.2278985e-09 2.7647408e-09 -516.68482 0 Loop time of 0.461823 on 1 procs for 971 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.678406356 -516.684815567 -516.684815567 Force two-norm initial, final = 0.998487 8.39664e-12 Force max component initial, final = 0.940066 7.32944e-12 Final line search alpha, max atom move = 1 7.32944e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36578 | 0.36578 | 0.36578 | 0.0 | 79.20 Neigh | 0.021487 | 0.021487 | 0.021487 | 0.0 | 4.65 Comm | 0.018631 | 0.018631 | 0.018631 | 0.0 | 4.03 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.05 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.17 Other | | 0.0549 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 946455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946455 -516.61446 -516.61446 164.07656 -486.84362 -61.093159 1040.1665 -516.61446 0 946500 -516.61932 -516.61932 -8.9376486 60.464523 -32.398434 -54.879035 -516.61932 0 946600 -516.61966 -516.61966 -1.4179904 -1.8739439 4.9720865 -7.3521138 -516.61966 0 946700 -516.61966 -516.61966 -0.095482151 -0.010357516 -0.1064478 -0.16964114 -516.61966 0 946800 -516.61966 -516.61966 -0.083347105 -0.049732869 -0.059195981 -0.14111246 -516.61966 0 946900 -516.61966 -516.61966 0.0015863391 -0.00036921884 0.015213511 -0.010085275 -516.61966 0 947000 -516.61966 -516.61966 0.00014322375 2.4545639e-05 3.5702947e-05 0.00036942267 -516.61966 0 947100 -516.61966 -516.61966 0.00029021876 0.00048763869 -0.00024723509 0.00063025269 -516.61966 0 947101 -516.61966 -516.61966 -1.9209623e-05 3.6710206e-05 1.6561075e-05 -0.00011090015 -516.61966 0 Loop time of 0.326432 on 1 procs for 646 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 = -516.614462609 -516.619658017 -516.619658017 Force two-norm initial, final = 0.961244 2.11281e-07 Force max component initial, final = 0.826134 8.8068e-08 Final line search alpha, max atom move = 1 8.8068e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25156 | 0.25156 | 0.25156 | 0.0 | 77.06 Neigh | 0.023264 | 0.023264 | 0.023264 | 0.0 | 7.13 Comm | 0.013418 | 0.013418 | 0.013418 | 0.0 | 4.11 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.18 Other | | 0.0375 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 947101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947101 -516.56531 -516.56531 25.155222 -824.23581 -60.860602 960.56207 -516.56531 0 947200 -516.56971 -516.56971 -34.926927 -0.89902745 -87.08207 -16.799683 -516.56971 0 947300 -516.56974 -516.56974 0.74466434 0.57862678 1.2523258 0.40304039 -516.56974 0 947400 -516.56974 -516.56974 0.008936521 0.0013501819 -0.0080135009 0.033472882 -516.56974 0 947500 -516.56974 -516.56974 0.002940304 0.0031784517 0.0025710902 0.0030713702 -516.56974 0 947600 -516.56974 -516.56974 8.0459012e-05 0.00013986112 0.00010128651 2.2940825e-07 -516.56974 0 947615 -516.56974 -516.56974 -6.4106341e-05 -5.6402373e-05 -5.7259291e-05 -7.8657359e-05 -516.56974 0 Loop time of 0.257048 on 1 procs for 514 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.565306277 -516.569744678 -516.569744678 Force two-norm initial, final = 1.04137 1.19375e-07 Force max component initial, final = 0.763113 6.24743e-08 Final line search alpha, max atom move = 1 6.24743e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.198 | 0.198 | 0.198 | 0.0 | 77.03 Neigh | 0.019085 | 0.019085 | 0.019085 | 0.0 | 7.42 Comm | 0.010503 | 0.010503 | 0.010503 | 0.0 | 4.09 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.16 Other | | 0.02896 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947615 -516.53034 -516.53034 -84.808485 -1068.4602 -92.618662 906.65341 -516.53034 0 947700 -516.53412 -516.53412 2.6147087 -2.906608 7.5422237 3.2085102 -516.53412 0 947800 -516.53418 -516.53418 -0.87780168 1.483563 -0.76436882 -3.3525992 -516.53418 0 947900 -516.53418 -516.53418 -0.15933676 0.19556861 0.061765535 -0.73534441 -516.53418 0 948000 -516.53418 -516.53418 0.025925699 -0.0081310705 0.045564713 0.040343455 -516.53418 0 948100 -516.53418 -516.53418 -0.00014472335 0.00014395057 -0.0005366622 -4.1458409e-05 -516.53418 0 948200 -516.53418 -516.53418 -1.5663545e-06 3.2775565e-07 3.3861811e-06 -8.4130002e-06 -516.53418 0 948300 -516.53418 -516.53418 1.1108774e-07 -2.2962222e-07 2.264885e-07 3.3639696e-07 -516.53418 0 948399 -516.53418 -516.53418 1.3484157e-10 -3.93952e-09 8.8709348e-10 3.4569512e-09 -516.53418 0 Loop time of 0.418199 on 1 procs for 784 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 = -516.530344033 -516.534178238 -516.534178238 Force two-norm initial, final = 1.14082 9.63333e-12 Force max component initial, final = 0.849001 3.13193e-12 Final line search alpha, max atom move = 1 3.13193e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3301 | 0.3301 | 0.3301 | 0.0 | 78.93 Neigh | 0.025126 | 0.025126 | 0.025126 | 0.0 | 6.01 Comm | 0.015874 | 0.015874 | 0.015874 | 0.0 | 3.80 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.16 Other | | 0.04629 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 948399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948399 -516.5503 -516.5503 70.872772 -31.833929 382.54156 -138.08931 -516.5503 0 948400 -516.55032 -516.55032 -91.436001 -127.64011 -67.827193 -78.840704 -516.55032 0 948500 -516.55041 -516.55041 -1.8882492 -1.5683392 -0.25966479 -3.8367438 -516.55041 0 948600 -516.55041 -516.55041 0.13026495 -0.47851903 0.19561816 0.67369573 -516.55041 0 948700 -516.55041 -516.55041 0.20029294 -0.18613695 0.68147994 0.10553583 -516.55041 0 948800 -516.55041 -516.55041 2.4833259e-06 -0.0007949505 -0.00057885948 0.00138126 -516.55041 0 948900 -516.55041 -516.55041 -2.1549023e-06 -3.0985984e-06 -7.6431293e-07 -2.6017955e-06 -516.55041 0 948906 -516.55041 -516.55041 -8.4681835e-07 -1.5814172e-06 -1.4422557e-06 4.8321783e-07 -516.55041 0 Loop time of 0.258634 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 = -516.550297655 -516.550405685 -516.550405685 Force two-norm initial, final = 0.326217 3.70885e-09 Force max component initial, final = 0.304011 1.25686e-09 Final line search alpha, max atom move = 1 1.25686e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21069 | 0.21069 | 0.21069 | 0.0 | 81.46 Neigh | 0.0088 | 0.0088 | 0.0088 | 0.0 | 3.40 Comm | 0.0095992 | 0.0095992 | 0.0095992 | 0.0 | 3.71 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.04 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.16 Other | | 0.02904 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 948906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948906 -516.52127 -516.52127 -40.777057 -808.49691 -173.28602 859.45176 -516.52127 0 949000 -516.52443 -516.52443 0.20169055 -5.8496007 -18.286118 24.740791 -516.52443 0 949100 -516.52446 -516.52446 3.0682489 3.1531645 3.4892029 2.5623794 -516.52446 0 949200 -516.52446 -516.52446 0.031283431 -0.0077226505 0.17184843 -0.070275488 -516.52446 0 949300 -516.52446 -516.52446 -0.0043879831 0.0061079817 0.014935591 -0.034207522 -516.52446 0 949400 -516.52446 -516.52446 -0.00010950594 -8.1131638e-05 -0.00043282221 0.00018543602 -516.52446 0 949500 -516.52446 -516.52446 -6.8893019e-06 -2.6300615e-05 2.8580705e-06 2.7746389e-06 -516.52446 0 949600 -516.52446 -516.52446 -1.0206603e-06 -1.597784e-06 -6.0086911e-07 -8.6332785e-07 -516.52446 0 949700 -516.52446 -516.52446 -1.0646076e-09 3.4050282e-09 -7.6684671e-09 1.069616e-09 -516.52446 0 949704 -516.52446 -516.52446 5.186068e-09 7.9356835e-09 1.5280929e-09 6.0944275e-09 -516.52446 0 Loop time of 0.510552 on 1 procs for 798 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.521265563 -516.524464728 -516.524464728 Force two-norm initial, final = 0.973503 1.236e-11 Force max component initial, final = 0.683025 6.30908e-12 Final line search alpha, max atom move = 1 6.30908e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35761 | 0.35761 | 0.35761 | 0.0 | 70.04 Neigh | 0.016587 | 0.016587 | 0.016587 | 0.0 | 3.25 Comm | 0.065776 | 0.065776 | 0.065776 | 0.0 | 12.88 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.14 Other | | 0.06974 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949704 -516.51639 -516.51639 -42.811776 -650.83775 -231.63354 754.03596 -516.51639 0 949800 -516.51863 -516.51863 -7.7728159 -9.3219315 -31.135226 17.13871 -516.51863 0 949900 -516.51864 -516.51864 0.092706132 -2.0701526 2.9771627 -0.62889171 -516.51864 0 950000 -516.51864 -516.51864 -0.19153716 -0.54493745 -0.62427114 0.59459711 -516.51864 0 950100 -516.51864 -516.51864 0.62591942 0.93900829 0.020432895 0.91831709 -516.51864 0 950200 -516.51864 -516.51864 0.12464348 0.053000186 0.26522184 0.055708411 -516.51864 0 950300 -516.51864 -516.51864 -0.0044925114 -0.0054037205 -0.0016613653 -0.0064124486 -516.51864 0 950400 -516.51864 -516.51864 0.00075534757 0.0020362993 0.0012051922 -0.00097544876 -516.51864 0 950500 -516.51864 -516.51864 -1.7106018e-07 2.3090883e-07 -4.4689219e-07 -2.9719719e-07 -516.51864 0 950598 -516.51864 -516.51864 -5.9465504e-09 -1.3175204e-09 -8.9493143e-09 -7.5728165e-09 -516.51864 0 Loop time of 0.42996 on 1 procs for 894 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 = -516.516387832 -516.518641331 -516.518641331 Force two-norm initial, final = 0.835724 1.63609e-11 Force max component initial, final = 0.599333 7.11419e-12 Final line search alpha, max atom move = 1 7.11419e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34732 | 0.34732 | 0.34732 | 0.0 | 80.78 Neigh | 0.019514 | 0.019514 | 0.019514 | 0.0 | 4.54 Comm | 0.016198 | 0.016198 | 0.016198 | 0.0 | 3.77 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.15 Other | | 0.04615 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950598 -516.52802 -516.52802 -59.782347 -529.37047 -210.20654 560.22997 -516.52802 0 950600 -516.52814 -516.52814 -161.57184 -145.16113 -167.3658 -172.18859 -516.52814 0 950700 -516.52918 -516.52918 -15.834337 -12.019463 -30.272104 -5.211444 -516.52918 0 950800 -516.52918 -516.52918 0.79858215 0.49462062 1.1301235 0.77100233 -516.52918 0 950900 -516.52918 -516.52918 0.3250221 0.43743105 0.10891182 0.42872344 -516.52918 0 951000 -516.52918 -516.52918 -0.023569124 0.017727052 -0.032524172 -0.055910252 -516.52918 0 951070 -516.52918 -516.52918 0.011316166 0.020524954 0.073175228 -0.059751685 -516.52918 0 Loop time of 0.224482 on 1 procs for 472 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 = -516.528022941 -516.529181736 -516.529181736 Force two-norm initial, final = 0.65137 7.85189e-05 Force max component initial, final = 0.445332 5.81719e-05 Final line search alpha, max atom move = 1 5.81719e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1764 | 0.1764 | 0.1764 | 0.0 | 78.58 Neigh | 0.015013 | 0.015013 | 0.015013 | 0.0 | 6.69 Comm | 0.0087945 | 0.0087945 | 0.0087945 | 0.0 | 3.92 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.14 Other | | 0.0239 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 951070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951070 -516.54956 -516.54956 -75.590308 -423.21175 -181.66505 378.10588 -516.54956 0 951100 -516.55002 -516.55002 -3.2412466 -7.7990641 0.35998739 -2.2846629 -516.55002 0 951200 -516.55006 -516.55006 -2.5772368 -2.8114414 -1.7548458 -3.1654234 -516.55006 0 951300 -516.55006 -516.55006 -0.93461988 -1.1607091 -0.49938856 -1.143762 -516.55006 0 951388 -516.55006 -516.55006 -0.03174137 0.0074072282 -0.051793179 -0.050838159 -516.55006 0 Loop time of 0.153809 on 1 procs for 318 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 = -516.549558096 -516.550060527 -516.550060527 Force two-norm initial, final = 0.483875 0.00011762 Force max component initial, final = 0.336427 4.11734e-05 Final line search alpha, max atom move = 1 4.11734e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11691 | 0.11691 | 0.11691 | 0.0 | 76.01 Neigh | 0.014207 | 0.014207 | 0.014207 | 0.0 | 9.24 Comm | 0.0062547 | 0.0062547 | 0.0062547 | 0.0 | 4.07 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.16 Other | | 0.01615 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 951388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951388 -516.57456 -516.57456 -125.72047 -373.83567 -166.49729 163.17154 -516.57456 0 951400 -516.57465 -516.57465 -18.636625 -47.684976 1.6125653 -9.8374643 -516.57465 0 951500 -516.57466 -516.57466 -4.4412294 0.32352018 -13.270342 -0.37686629 -516.57466 0 951600 -516.57466 -516.57466 -0.10042751 -0.14744972 -0.070014614 -0.08381818 -516.57466 0 951700 -516.57466 -516.57466 -0.075047466 -0.17138001 0.0082020937 -0.061964479 -516.57466 0 951799 -516.57466 -516.57466 0.012680828 -0.02732995 0.049631188 0.015741245 -516.57466 0 Loop time of 0.178771 on 1 procs for 411 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 = -516.574556162 -516.574663924 -516.574663924 Force two-norm initial, final = 0.353086 4.69438e-05 Force max component initial, final = 0.297175 3.94522e-05 Final line search alpha, max atom move = 1 3.94522e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14806 | 0.14806 | 0.14806 | 0.0 | 82.82 Neigh | 0.0029027 | 0.0029027 | 0.0029027 | 0.0 | 1.62 Comm | 0.0067875 | 0.0067875 | 0.0067875 | 0.0 | 3.80 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.17 Other | | 0.02065 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 951799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951799 -516.59616 -516.59616 -189.10092 -367.43119 -148.1815 -51.69006 -516.59616 0 951800 -516.59618 -516.59618 13.600542 -83.779775 45.124318 79.457082 -516.59618 0 951900 -516.59618 -516.59618 -0.12984822 0.28647936 -0.4184255 -0.25759852 -516.59618 0 952000 -516.59618 -516.59618 0.058010143 0.10056294 0.28415962 -0.21069213 -516.59618 0 952100 -516.59618 -516.59618 0.12680609 0.20094161 0.13105114 0.04842552 -516.59618 0 952200 -516.59618 -516.59618 -0.00011745417 0.0004320433 -0.00058189336 -0.00020251245 -516.59618 0 952210 -516.59618 -516.59618 -3.3033939e-05 -0.00083622086 0.00063103432 0.00010608472 -516.59618 0 Loop time of 0.179485 on 1 procs for 411 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 = -516.59616192 -516.596183042 -516.596183042 Force two-norm initial, final = 0.317724 1.02388e-06 Force max component initial, final = 0.292068 6.64711e-07 Final line search alpha, max atom move = 1 6.64711e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14855 | 0.14855 | 0.14855 | 0.0 | 82.76 Neigh | 0.0029123 | 0.0029123 | 0.0029123 | 0.0 | 1.62 Comm | 0.0067408 | 0.0067408 | 0.0067408 | 0.0 | 3.76 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.04 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.19 Other | | 0.02088 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 952210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952210 -516.60889 -516.60889 -171.86163 -288.74145 -103.8627 -122.98075 -516.60889 0 952300 -516.60894 -516.60894 2.9215354 2.8917855 3.6658533 2.2069673 -516.60894 0 952400 -516.60894 -516.60894 0.02380259 -0.085983569 0.10509042 0.052300921 -516.60894 0 952438 -516.60894 -516.60894 0.0008791814 0.0021510663 0.0012404294 -0.00075395156 -516.60894 0 Loop time of 0.104466 on 1 procs for 228 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.60889474 -516.608940529 -516.608940529 Force two-norm initial, final = 0.264219 1.19476e-05 Force max component initial, final = 0.229495 2.65522e-06 Final line search alpha, max atom move = 1 2.65522e-06 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085159 | 0.085159 | 0.085159 | 0.0 | 81.52 Neigh | 0.0034089 | 0.0034089 | 0.0034089 | 0.0 | 3.26 Comm | 0.0039222 | 0.0039222 | 0.0039222 | 0.0 | 3.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.03 Modify | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.17 Other | | 0.01177 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952438 -516.61244 -516.61244 -51.769231 -87.674088 -30.993709 -36.639895 -516.61244 0 952500 -516.61244 -516.61244 0.39709951 0.6314873 0.39609581 0.16371541 -516.61244 0 952600 -516.61244 -516.61244 -0.044912794 0.017653954 -0.18430222 0.031909889 -516.61244 0 952700 -516.61244 -516.61244 0.0034757804 0.0039872809 0.002675928 0.0037641322 -516.61244 0 952800 -516.61244 -516.61244 -1.4801015e-06 5.2652076e-05 -0.00013955624 8.2463861e-05 -516.61244 0 952900 -516.61244 -516.61244 -1.0337717e-06 -1.0643487e-06 -1.1559601e-06 -8.8100636e-07 -516.61244 0 953000 -516.61244 -516.61244 -2.8686622e-08 -2.1962154e-08 -5.6924839e-08 -7.1728724e-09 -516.61244 0 953013 -516.61244 -516.61244 3.1850371e-09 4.2983626e-09 5.0128598e-09 2.4388898e-10 -516.61244 0 Loop time of 0.246518 on 1 procs for 575 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 = -516.612439326 -516.612443427 -516.612443427 Force two-norm initial, final = 0.0798625 6.67317e-12 Force max component initial, final = 0.0696778 3.98379e-12 Final line search alpha, max atom move = 1 3.98379e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2066 | 0.2066 | 0.2066 | 0.0 | 83.81 Neigh | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.54 Comm | 0.0090394 | 0.0090394 | 0.0090394 | 0.0 | 3.67 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.04 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.17 Other | | 0.02904 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 953013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953013 -516.60742 -516.60742 73.367425 124.04319 43.976983 52.082104 -516.60742 0 953100 -516.60743 -516.60743 2.4347704 2.4194783 1.7566004 3.1282325 -516.60743 0 953200 -516.60743 -516.60743 -0.11896326 -0.60764144 0.46960123 -0.21884958 -516.60743 0 953300 -516.60743 -516.60743 -0.13080848 -0.079275544 -0.045121816 -0.26802807 -516.60743 0 953400 -516.60743 -516.60743 0.040229237 -0.081935167 0.13102453 0.071598349 -516.60743 0 953500 -516.60743 -516.60743 0.0001548834 -0.00014004019 -0.00014478019 0.00074947056 -516.60743 0 953600 -516.60743 -516.60743 2.6865552e-06 1.7880492e-05 4.4545859e-06 -1.4275412e-05 -516.60743 0 953678 -516.60743 -516.60743 -2.5753263e-07 3.4695134e-07 -9.722511e-07 -1.4729813e-07 -516.60743 0 Loop time of 0.287166 on 1 procs for 665 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 = -516.607418418 -516.607426642 -516.607426642 Force two-norm initial, final = 0.113097 8.31941e-10 Force max component initial, final = 0.0985789 7.72693e-10 Final line search alpha, max atom move = 1 7.72693e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24232 | 0.24232 | 0.24232 | 0.0 | 84.38 Neigh | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.16 Comm | 0.010329 | 0.010329 | 0.010329 | 0.0 | 3.60 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.18 Other | | 0.03343 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 953678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953678 -516.59292 -516.59292 187.48517 316.7879 115.39828 130.26934 -516.59292 0 953700 -516.59297 -516.59297 -1.2597098 -2.1569835 0.66818891 -2.290335 -516.59297 0 953800 -516.59297 -516.59297 0.51616012 0.35285284 0.056247586 1.1393799 -516.59297 0 953900 -516.59297 -516.59297 0.13370018 0.15750497 0.2585926 -0.014997021 -516.59297 0 953943 -516.59297 -516.59297 0.00050515656 0.0093983958 0.0030718937 -0.01095482 -516.59297 0 Loop time of 0.118912 on 1 procs for 265 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 = -516.592920049 -516.59297252 -516.59297252 Force two-norm initial, final = 0.288755 1.25328e-05 Force max component initial, final = 0.251766 8.70714e-06 Final line search alpha, max atom move = 1 8.70714e-06 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096818 | 0.096818 | 0.096818 | 0.0 | 81.42 Neigh | 0.0039203 | 0.0039203 | 0.0039203 | 0.0 | 3.30 Comm | 0.004518 | 0.004518 | 0.004518 | 0.0 | 3.80 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.04 Modify | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.17 Other | | 0.01341 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 953943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953943 -516.57041 -516.57041 176.55284 364.48167 151.49844 13.678411 -516.57041 0 954000 -516.57043 -516.57043 -0.0047811017 0.030108232 -0.023405556 -0.02104598 -516.57043 0 954100 -516.57043 -516.57043 -0.00034121932 0.0011608889 -0.0022289018 4.4355006e-05 -516.57043 0 954200 -516.57043 -516.57043 -2.5255052e-06 -8.7787333e-06 1.6761066e-06 -4.7388877e-07 -516.57043 0 954300 -516.57043 -516.57043 9.9067033e-08 1.1095763e-07 8.580226e-08 1.0044121e-07 -516.57043 0 954389 -516.57043 -516.57043 -2.8413095e-10 -2.1085361e-08 -6.6624386e-11 2.0299593e-08 -516.57043 0 Loop time of 0.190021 on 1 procs for 446 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 = -516.570414749 -516.570431438 -516.570431438 Force two-norm initial, final = 0.313921 2.39445e-11 Force max component initial, final = 0.2897 1.67589e-11 Final line search alpha, max atom move = 1 1.67589e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15969 | 0.15969 | 0.15969 | 0.0 | 84.04 Neigh | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.26 Comm | 0.0070336 | 0.0070336 | 0.0070336 | 0.0 | 3.70 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.17 Other | | 0.02244 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 954389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954389 -516.54584 -516.54584 124.08301 386.94408 169.89224 -184.58729 -516.54584 0 954400 -516.54595 -516.54595 -35.801399 14.293982 44.759695 -166.45787 -516.54595 0 954500 -516.54598 -516.54598 -1.2492037 -1.909667 -2.2230175 0.38507357 -516.54598 0 954600 -516.54598 -516.54598 0.024448559 -0.053808213 0.017533515 0.10962037 -516.54598 0 954700 -516.54598 -516.54598 -0.013061913 -0.037375386 -0.00063368363 -0.0011766693 -516.54598 0 954800 -516.54598 -516.54598 -2.4057052e-06 -2.7704953e-06 -3.342184e-06 -1.1044364e-06 -516.54598 0 954900 -516.54598 -516.54598 -2.2476187e-08 -3.6262834e-08 -5.1938283e-08 2.0772556e-08 -516.54598 0 954933 -516.54598 -516.54598 9.1486277e-09 -7.8301148e-09 1.1346706e-08 2.3929292e-08 -516.54598 0 Loop time of 0.245908 on 1 procs for 544 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 = -516.545838292 -516.54598063 -516.54598063 Force two-norm initial, final = 0.369995 2.22477e-11 Force max component initial, final = 0.307582 1.90241e-11 Final line search alpha, max atom move = 1 1.90241e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19979 | 0.19979 | 0.19979 | 0.0 | 81.24 Neigh | 0.0082731 | 0.0082731 | 0.0082731 | 0.0 | 3.36 Comm | 0.009377 | 0.009377 | 0.009377 | 0.0 | 3.81 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.17 Other | | 0.02796 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 954933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954933 -516.52589 -516.52589 88.675899 452.33894 188.04923 -374.36047 -516.52589 0 955000 -516.52642 -516.52642 6.5850865 -1.5297314 2.4014359 18.883555 -516.52642 0 955100 -516.52644 -516.52644 2.700268 1.9914813 1.7035031 4.4058196 -516.52644 0 955200 -516.52644 -516.52644 -0.2057564 -0.21533005 0.10350123 -0.50544039 -516.52644 0 955300 -516.52644 -516.52644 -0.088254972 -0.1052571 -0.059596567 -0.09991125 -516.52644 0 955400 -516.52644 -516.52644 -0.0018805102 -0.0016571732 -0.0015970442 -0.0023873131 -516.52644 0 955500 -516.52644 -516.52644 0.0013546707 0.0025970773 0.0022165897 -0.00074965483 -516.52644 0 955600 -516.52644 -516.52644 0.0013383061 0.0022167575 0.0023041057 -0.00050594505 -516.52644 0 955700 -516.52644 -516.52644 -0.0012296062 -0.003102113 -0.00038205694 -0.00020464885 -516.52644 0 955776 -516.52644 -516.52644 -0.00031424044 0.00012283367 -0.00035958737 -0.00070596762 -516.52644 0 Loop time of 0.389001 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 = -516.525888496 -516.526439669 -516.526439669 Force two-norm initial, final = 0.499747 6.66681e-07 Force max component initial, final = 0.359582 5.61292e-07 Final line search alpha, max atom move = 1 5.61292e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31469 | 0.31469 | 0.31469 | 0.0 | 80.90 Neigh | 0.016329 | 0.016329 | 0.016329 | 0.0 | 4.20 Comm | 0.014512 | 0.014512 | 0.014512 | 0.0 | 3.73 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.16 Other | | 0.04275 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 955776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955776 -516.51714 -516.51714 89.819678 572.31282 222.37169 -525.22548 -516.51714 0 955800 -516.51818 -516.51818 -26.560331 18.40933 -76.945606 -21.144718 -516.51818 0 955900 -516.51831 -516.51831 -6.4009106 -10.228247 23.700575 -32.67506 -516.51831 0 956000 -516.51831 -516.51831 -0.77370436 -0.13035538 -0.72787618 -1.4628815 -516.51831 0 956055 -516.51831 -516.51831 0.11864193 0.26299243 0.043044253 0.049889118 -516.51831 0 Loop time of 0.137937 on 1 procs for 279 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 = -516.517141332 -516.518310964 -516.518310964 Force two-norm initial, final = 0.656469 0.000317411 Force max component initial, final = 0.454952 0.000209019 Final line search alpha, max atom move = 1 0.000209019 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10752 | 0.10752 | 0.10752 | 0.0 | 77.95 Neigh | 0.010785 | 0.010785 | 0.010785 | 0.0 | 7.82 Comm | 0.0052891 | 0.0052891 | 0.0052891 | 0.0 | 3.83 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.16 Other | | 0.01409 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 956055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956055 -516.52529 -516.52529 69.376955 672.91432 239.20444 -703.98789 -516.52529 0 956100 -516.52734 -516.52734 4.7259206 104.17348 16.856128 -106.85184 -516.52734 0 956200 -516.52757 -516.52757 0.95621259 -15.15932 4.4721404 13.555817 -516.52757 0 956300 -516.52757 -516.52757 -0.073346461 -0.7201979 0.504196 -0.004037486 -516.52757 0 956400 -516.52757 -516.52757 1.7091005 1.2755749 1.9163147 1.9354119 -516.52757 0 956500 -516.52757 -516.52757 0.010166028 0.015574659 0.0040322509 0.010891174 -516.52757 0 956521 -516.52757 -516.52757 -0.024923048 -0.011019195 -0.025429767 -0.038320181 -516.52757 0 Loop time of 0.238576 on 1 procs for 466 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 = -516.525290816 -516.527574067 -516.527574067 Force two-norm initial, final = 0.817371 4.70033e-05 Force max component initial, final = 0.5596 3.04678e-05 Final line search alpha, max atom move = 1 3.04678e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17796 | 0.17796 | 0.17796 | 0.0 | 74.59 Neigh | 0.027429 | 0.027429 | 0.027429 | 0.0 | 11.50 Comm | 0.0094743 | 0.0094743 | 0.0094743 | 0.0 | 3.97 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.14 Other | | 0.02332 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956521 -516.55347 -516.55347 57.098177 807.14957 178.37006 -814.2251 -516.55347 0 956600 -516.55644 -516.55644 -20.427456 -30.369921 -28.481959 -2.4304868 -516.55644 0 956700 -516.55651 -516.55651 0.050782407 -0.27514581 0.23292014 0.1945729 -516.55651 0 956800 -516.55651 -516.55651 -0.32814914 0.46202007 -0.50305844 -0.94340905 -516.55651 0 956900 -516.55651 -516.55651 -0.27382518 -0.071170138 -0.55784884 -0.19245657 -516.55651 0 957000 -516.55651 -516.55651 -0.02485729 -0.025418995 -0.048039823 -0.0011130533 -516.55651 0 957100 -516.55651 -516.55651 -0.0035640122 0.0043792555 -0.003278662 -0.01179263 -516.55651 0 957200 -516.55651 -516.55651 -0.001076733 4.4847795e-05 -0.0033070228 3.1975983e-05 -516.55651 0 957278 -516.55651 -516.55651 -2.6636748e-06 -2.5665626e-06 -2.6946584e-06 -2.7298032e-06 -516.55651 0 Loop time of 0.367696 on 1 procs for 757 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.553470152 -516.556513898 -516.556513898 Force two-norm initial, final = 0.945658 5.74691e-09 Force max component initial, final = 0.647155 2.17026e-09 Final line search alpha, max atom move = 1 2.17026e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29346 | 0.29346 | 0.29346 | 0.0 | 79.81 Neigh | 0.02162 | 0.02162 | 0.02162 | 0.0 | 5.88 Comm | 0.013505 | 0.013505 | 0.013505 | 0.0 | 3.67 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.15 Other | | 0.03843 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 957278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957278 -516.59345 -516.59345 140.08462 1038.0244 136.43408 -754.20461 -516.59345 0 957300 -516.59586 -516.59586 10.094043 25.283031 1.8102934 3.1888045 -516.59586 0 957400 -516.59619 -516.59619 6.14899 0.6870916 11.438874 6.3210046 -516.59619 0 957500 -516.5962 -516.5962 -0.42929337 -0.45321572 -0.4666385 -0.36802588 -516.5962 0 957600 -516.5962 -516.5962 0.028558176 -0.21753772 0.029130544 0.27408171 -516.5962 0 957700 -516.5962 -516.5962 0.049787521 0.022670736 0.099991485 0.026700342 -516.5962 0 957775 -516.5962 -516.5962 0.00058901912 0.0033265876 -0.0005261033 -0.001033427 -516.5962 0 Loop time of 0.238635 on 1 procs for 497 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 = -516.593447413 -516.596198942 -516.596198942 Force two-norm initial, final = 1.0439 2.81386e-06 Force max component initial, final = 0.824929 2.64253e-06 Final line search alpha, max atom move = 1 2.64253e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18255 | 0.18255 | 0.18255 | 0.0 | 76.50 Neigh | 0.020607 | 0.020607 | 0.020607 | 0.0 | 8.64 Comm | 0.0097139 | 0.0097139 | 0.0097139 | 0.0 | 4.07 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.03 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.15 Other | | 0.02532 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957775 -516.64047 -516.64047 28.946563 783.63832 134.31618 -831.11482 -516.64047 0 957800 -516.64335 -516.64335 -53.548102 -148.06317 181.19353 -193.77466 -516.64335 0 957900 -516.64381 -516.64381 -4.6837246 -15.81143 -6.0893002 7.8495561 -516.64381 0 958000 -516.64383 -516.64383 1.6824735 2.0965057 0.76611061 2.1848044 -516.64383 0 958100 -516.64383 -516.64383 0.038950688 0.0042797903 0.25431221 -0.14173994 -516.64383 0 958200 -516.64383 -516.64383 -0.037974758 -0.070414044 0.0081921615 -0.051702391 -516.64383 0 958300 -516.64383 -516.64383 0.00017443851 0.00017178923 0.00022336241 0.0001281639 -516.64383 0 958400 -516.64383 -516.64383 -2.7590113e-05 -1.6618972e-06 -6.8776689e-05 -1.2331754e-05 -516.64383 0 958463 -516.64383 -516.64383 -2.4787612e-07 -3.1335918e-08 6.8881695e-07 -1.4011094e-06 -516.64383 0 Loop time of 0.311504 on 1 procs for 688 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.640473921 -516.643830128 -516.643830128 Force two-norm initial, final = 0.939154 1.46226e-09 Force max component initial, final = 0.660451 1.1137e-09 Final line search alpha, max atom move = 1 1.1137e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24934 | 0.24934 | 0.24934 | 0.0 | 80.04 Neigh | 0.014948 | 0.014948 | 0.014948 | 0.0 | 4.80 Comm | 0.012161 | 0.012161 | 0.012161 | 0.0 | 3.90 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.04 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.16 Other | | 0.03443 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 958463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958463 -516.69663 -516.69663 -155.47893 388.64999 107.7535 -962.84028 -516.69663 0 958500 -516.70065 -516.70065 -91.23186 -100.92619 -119.47234 -53.297053 -516.70065 0 958600 -516.70113 -516.70113 -1.4067939 1.9262967 -1.578406 -4.5682726 -516.70113 0 958700 -516.70113 -516.70113 -0.24220595 -0.17808795 -0.33016399 -0.21836591 -516.70113 0 958800 -516.70113 -516.70113 -0.010070275 0.16418771 0.16394949 -0.35834802 -516.70113 0 958900 -516.70113 -516.70113 2.3783125e-05 -0.00020611654 0.00037680448 -9.9338561e-05 -516.70113 0 959000 -516.70113 -516.70113 4.6997372e-06 -1.018669e-05 7.3496597e-06 1.6936242e-05 -516.70113 0 959100 -516.70113 -516.70113 1.3559888e-07 9.2944161e-08 9.3399288e-08 2.204532e-07 -516.70113 0 959121 -516.70113 -516.70113 -2.6369612e-08 -3.7656416e-08 -3.0610205e-08 -1.0842214e-08 -516.70113 0 Loop time of 0.304545 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.696631702 -516.701133004 -516.701133004 Force two-norm initial, final = 0.866541 5.09212e-11 Force max component initial, final = 0.765011 2.99065e-11 Final line search alpha, max atom move = 1 2.99065e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23774 | 0.23774 | 0.23774 | 0.0 | 78.06 Neigh | 0.019248 | 0.019248 | 0.019248 | 0.0 | 6.32 Comm | 0.012205 | 0.012205 | 0.012205 | 0.0 | 4.01 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.17 Other | | 0.03474 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959121 -516.7621 -516.7621 -460.02791 -188.95768 -2.526479 -1188.5996 -516.7621 0 959200 -516.76876 -516.76876 -36.930809 -15.376678 -83.324647 -12.091102 -516.76876 0 959300 -516.76882 -516.76882 0.93734044 -0.40759212 -3.3387804 6.5583938 -516.76882 0 959400 -516.76882 -516.76882 -0.32713376 -3.7150097 5.045937 -2.3123286 -516.76882 0 959500 -516.76882 -516.76882 -0.00015047117 -0.030078065 0.038098499 -0.0084718474 -516.76882 0 959600 -516.76882 -516.76882 0.0081492534 0.01020975 0.0088670731 0.0053709372 -516.76882 0 959700 -516.76882 -516.76882 2.5841955e-05 -0.00010402186 0.0001592306 2.231712e-05 -516.76882 0 959800 -516.76882 -516.76882 -4.6691906e-07 3.9703544e-07 -6.4970789e-08 -1.7328218e-06 -516.76882 0 959900 -516.76882 -516.76882 3.2248445e-08 1.6062938e-08 3.9965981e-08 4.0716416e-08 -516.76882 0 959943 -516.76882 -516.76882 -3.7960783e-10 9.0266486e-10 1.0244117e-09 -3.0659001e-09 -516.76882 0 Loop time of 0.36649 on 1 procs for 822 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 = -516.762104797 -516.768820638 -516.768820638 Force two-norm initial, final = 1.00493 5.27966e-12 Force max component initial, final = 0.944119 2.4353e-12 Final line search alpha, max atom move = 1 2.4353e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29314 | 0.29314 | 0.29314 | 0.0 | 79.99 Neigh | 0.017148 | 0.017148 | 0.017148 | 0.0 | 4.68 Comm | 0.014326 | 0.014326 | 0.014326 | 0.0 | 3.91 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.17 Other | | 0.04116 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 959943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959943 -516.83663 -516.83663 -650.01832 -696.92087 -22.581327 -1230.5528 -516.83663 0 960000 -516.84255 -516.84255 -131.02013 -150.24708 -48.391184 -194.42213 -516.84255 0 960100 -516.84271 -516.84271 -3.5183139 -2.8467735 -8.9693027 1.2611344 -516.84271 0 960200 -516.84271 -516.84271 -0.5924601 -0.46937002 -0.62838362 -0.67962666 -516.84271 0 960300 -516.84271 -516.84271 0.0040832784 0.035484603 -0.0031841131 -0.020050654 -516.84271 0 960400 -516.84271 -516.84271 0.000309572 -0.00015840974 0.0041192254 -0.0030320997 -516.84271 0 960480 -516.84271 -516.84271 7.7691968e-05 -0.00073113152 0.00034480586 0.00061940156 -516.84271 0 Loop time of 0.248981 on 1 procs for 537 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.836629647 -516.842712446 -516.842712446 Force two-norm initial, final = 1.16716 9.78653e-07 Force max component initial, final = 0.976982 5.80299e-07 Final line search alpha, max atom move = 1 5.80299e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1924 | 0.1924 | 0.1924 | 0.0 | 77.27 Neigh | 0.018887 | 0.018887 | 0.018887 | 0.0 | 7.59 Comm | 0.010196 | 0.010196 | 0.010196 | 0.0 | 4.10 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.17 Other | | 0.02702 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 960480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960480 -516.9035 -516.9035 -528.11352 -711.232 63.443411 -936.55197 -516.9035 0 960500 -516.90607 -516.90607 172.09937 94.729279 155.78244 265.78638 -516.90607 0 960600 -516.9066 -516.9066 -1.2418615 -5.249269 1.3610303 0.16265421 -516.9066 0 960700 -516.9066 -516.9066 -3.6012867 -2.3804773 -3.3688568 -5.054526 -516.9066 0 960800 -516.9066 -516.9066 -1.4664417 -2.4889722 -0.85138017 -1.0589728 -516.9066 0 960900 -516.9066 -516.9066 0.15856031 -0.52143266 0.078472189 0.9186414 -516.9066 0 961000 -516.9066 -516.9066 -0.072856143 0.11865266 -0.0011817086 -0.33603938 -516.9066 0 961100 -516.9066 -516.9066 -0.0025919743 -0.0054162251 -0.00011671341 -0.0022429844 -516.9066 0 961200 -516.9066 -516.9066 0.00035083798 0.011101805 -0.011523973 0.001474682 -516.9066 0 961300 -516.9066 -516.9066 6.3120333e-06 1.3931231e-05 7.6732983e-07 4.2375388e-06 -516.9066 0 961400 -516.9066 -516.9066 5.5393274e-07 3.4999052e-07 5.7359641e-07 7.3821128e-07 -516.9066 0 961441 -516.9066 -516.9066 -8.3049351e-09 -1.6224351e-08 5.4351181e-09 -1.4125572e-08 -516.9066 0 Loop time of 0.447615 on 1 procs for 961 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.903496921 -516.906600179 -516.906600179 Force two-norm initial, final = 0.964032 1.96554e-11 Force max component initial, final = 0.743204 1.28731e-11 Final line search alpha, max atom move = 1 1.28731e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36123 | 0.36123 | 0.36123 | 0.0 | 80.70 Neigh | 0.016221 | 0.016221 | 0.016221 | 0.0 | 3.62 Comm | 0.017371 | 0.017371 | 0.017371 | 0.0 | 3.88 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.18 Other | | 0.05187 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 961441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961441 -516.94533 -516.94533 -282.43659 -541.9624 234.77885 -540.12622 -516.94533 0 961500 -516.9462 -516.9462 -12.127075 4.7183484 -33.815363 -7.2842094 -516.9462 0 961600 -516.94623 -516.94623 -0.71317615 -0.92058887 -0.47291914 -0.74602045 -516.94623 0 961700 -516.94623 -516.94623 0.45172657 0.35942835 0.72511781 0.27063355 -516.94623 0 961800 -516.94623 -516.94623 0.0023744936 0.012211268 -0.020572055 0.015484268 -516.94623 0 961900 -516.94623 -516.94623 0.00013044014 6.5369802e-05 0.00020511761 0.000120833 -516.94623 0 961958 -516.94623 -516.94623 1.6524636e-06 3.1918477e-06 3.1335532e-06 -1.36801e-06 -516.94623 0 Loop time of 0.241272 on 1 procs for 517 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 = -516.94532915 -516.946234966 -516.946234966 Force two-norm initial, final = 0.647425 4.48338e-09 Force max component initial, final = 0.429927 2.53205e-09 Final line search alpha, max atom move = 1 2.53205e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19614 | 0.19614 | 0.19614 | 0.0 | 81.29 Neigh | 0.0098393 | 0.0098393 | 0.0098393 | 0.0 | 4.08 Comm | 0.0089245 | 0.0089245 | 0.0089245 | 0.0 | 3.70 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.16 Other | | 0.02592 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 961958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961958 -516.95069 -516.95069 -206.69753 -680.3139 317.98089 -257.75956 -516.95069 0 962000 -516.95092 -516.95092 -25.301134 -41.474177 -7.7587224 -26.670504 -516.95092 0 962100 -516.95093 -516.95093 -0.24955614 -0.63115167 0.40496084 -0.52247759 -516.95093 0 962200 -516.95093 -516.95093 -0.041232932 -0.018626094 -0.057609479 -0.047463222 -516.95093 0 962300 -516.95093 -516.95093 0.0031219404 0.0021373559 0.0020815827 0.0051468827 -516.95093 0 962400 -516.95093 -516.95093 -1.3880021e-05 -4.0214948e-05 3.3993934e-05 -3.5419049e-05 -516.95093 0 962500 -516.95093 -516.95093 -1.2761627e-07 -1.7981976e-07 -1.2947067e-07 -7.3558377e-08 -516.95093 0 962600 -516.95093 -516.95093 -3.1685593e-10 4.0255179e-10 -4.1341637e-09 2.7810442e-09 -516.95093 0 962625 -516.95093 -516.95093 -6.4830914e-09 -4.4132303e-09 -5.0246419e-09 -1.0011402e-08 -516.95093 0 Loop time of 0.304644 on 1 procs for 667 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.95069059 -516.95093343 -516.95093343 Force two-norm initial, final = 0.63168 1.00497e-11 Force max component initial, final = 0.539587 7.94e-12 Final line search alpha, max atom move = 1 7.94e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25373 | 0.25373 | 0.25373 | 0.0 | 83.29 Neigh | 0.0066895 | 0.0066895 | 0.0066895 | 0.0 | 2.20 Comm | 0.01074 | 0.01074 | 0.01074 | 0.0 | 3.53 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.17 Other | | 0.03285 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962625 -516.9195 -516.9195 -109.92478 -691.53956 325.25382 36.511415 -516.9195 0 962700 -516.91963 -516.91963 -1.0251347 -1.5260635 -1.3021271 -0.24721352 -516.91963 0 962800 -516.91963 -516.91963 0.16005336 0.050398889 0.16825237 0.26150881 -516.91963 0 962900 -516.91963 -516.91963 0.12033237 0.10423072 0.057989642 0.19877674 -516.91963 0 963000 -516.91963 -516.91963 -0.02641762 -0.04060073 -0.019998843 -0.018653289 -516.91963 0 963100 -516.91963 -516.91963 -3.8750911e-07 -6.2856172e-07 -2.9288296e-07 -2.4108266e-07 -516.91963 0 963200 -516.91963 -516.91963 1.4150175e-08 1.1834963e-09 5.3985557e-09 3.5868472e-08 -516.91963 0 963300 -516.91963 -516.91963 8.6566072e-10 -4.1914125e-09 -2.8835222e-09 9.6719169e-09 -516.91963 0 963357 -516.91963 -516.91963 -2.0001063e-09 -2.4754233e-09 -1.2877187e-09 -2.237177e-09 -516.91963 0 Loop time of 0.336425 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 = -516.919498165 -516.919631081 -516.919631081 Force two-norm initial, final = 0.607433 3.45937e-12 Force max component initial, final = 0.548427 1.9636e-12 Final line search alpha, max atom move = 1 1.9636e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28475 | 0.28475 | 0.28475 | 0.0 | 84.64 Neigh | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 0.56 Comm | 0.011613 | 0.011613 | 0.011613 | 0.0 | 3.45 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.03 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.16 Other | | 0.03756 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 963357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963357 -516.86224 -516.86224 80.607402 -481.67387 340.56267 382.93341 -516.86224 0 963400 -516.86293 -516.86293 -2.3029215 -62.609171 -7.0883777 62.788784 -516.86293 0 963500 -516.86296 -516.86296 -1.6351879 -1.7689276 -3.5372837 0.40064764 -516.86296 0 963600 -516.86296 -516.86296 -0.25792368 0.71108632 -0.0080335332 -1.4768238 -516.86296 0 963700 -516.86296 -516.86296 0.1376543 -0.085841974 -0.61995737 1.1187623 -516.86296 0 963800 -516.86296 -516.86296 -0.012049093 -0.0058905669 -0.020744764 -0.0095119472 -516.86296 0 963900 -516.86296 -516.86296 -0.00023625945 -0.00011202529 -0.0011440743 0.00054732122 -516.86296 0 963912 -516.86296 -516.86296 -0.0004938736 -0.0044015203 0.0022137197 0.00070617981 -516.86296 0 Loop time of 0.249697 on 1 procs for 555 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 = -516.862244647 -516.862956581 -516.862956581 Force two-norm initial, final = 0.56938 3.97302e-06 Force max component initial, final = 0.381973 3.49155e-06 Final line search alpha, max atom move = 1 3.49155e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20296 | 0.20296 | 0.20296 | 0.0 | 81.28 Neigh | 0.008862 | 0.008862 | 0.008862 | 0.0 | 3.55 Comm | 0.0094473 | 0.0094473 | 0.0094473 | 0.0 | 3.78 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.04 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.17 Other | | 0.02792 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 Neighbor list builds = 37 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 : 963912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963912 -516.7912 -516.7912 211.68537 -368.42857 335.31493 668.16977 -516.7912 0 964000 -516.79298 -516.79298 -1.0659919 1.4157758 0.87462999 -5.4883814 -516.79298 0 964100 -516.79302 -516.79302 0.17732454 -3.1962218 1.1189451 2.6092503 -516.79302 0 964200 -516.79302 -516.79302 -0.42505761 -0.13361738 -0.24553813 -0.89601733 -516.79302 0 964300 -516.79302 -516.79302 0.040498624 0.040798713 0.14325881 -0.062561657 -516.79302 0 964400 -516.79302 -516.79302 0.013297732 0.014346676 0.025442061 0.00010445987 -516.79302 0 964500 -516.79302 -516.79302 0.00031120259 0.00043322205 0.00013362214 0.00036676359 -516.79302 0 964600 -516.79302 -516.79302 4.4495611e-06 8.3119914e-06 3.6492739e-06 1.387418e-06 -516.79302 0 964636 -516.79302 -516.79302 7.1248345e-08 -1.8768335e-05 1.1752635e-06 1.7806816e-05 -516.79302 0 Loop time of 0.335537 on 1 procs for 724 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.791196066 -516.793015586 -516.793015586 Force two-norm initial, final = 0.685057 2.07897e-08 Force max component initial, final = 0.529912 1.48905e-08 Final line search alpha, max atom move = 1 1.48905e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26562 | 0.26562 | 0.26562 | 0.0 | 79.16 Neigh | 0.016832 | 0.016832 | 0.016832 | 0.0 | 5.02 Comm | 0.013879 | 0.013879 | 0.013879 | 0.0 | 4.14 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.17 Other | | 0.03852 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 964636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964636 -516.71922 -516.71922 315.21146 -183.79905 253.73874 875.69469 -516.71922 0 964700 -516.72218 -516.72218 -21.277637 -37.752986 -31.118592 5.0386659 -516.72218 0 964800 -516.72232 -516.72232 2.1946395 1.476751 1.5698138 3.5373538 -516.72232 0 964900 -516.72232 -516.72232 0.51053947 1.2504859 0.79289418 -0.51176167 -516.72232 0 965000 -516.72232 -516.72232 -0.46550393 -0.23655333 -0.47224101 -0.68771745 -516.72232 0 965100 -516.72232 -516.72232 -0.016562039 -0.017648253 -0.017818774 -0.01421909 -516.72232 0 965115 -516.72232 -516.72232 0.0012621112 0.0046183871 -0.0064514037 0.0056193503 -516.72232 0 Loop time of 0.219577 on 1 procs for 479 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.71922417 -516.722320162 -516.722320162 Force two-norm initial, final = 0.772612 7.82424e-06 Force max component initial, final = 0.694634 5.11865e-06 Final line search alpha, max atom move = 1 5.11865e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16409 | 0.16409 | 0.16409 | 0.0 | 74.73 Neigh | 0.021224 | 0.021224 | 0.021224 | 0.0 | 9.67 Comm | 0.0094476 | 0.0094476 | 0.0094476 | 0.0 | 4.30 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.16 Other | | 0.0244 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 965115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965115 -516.65987 -516.65987 440.76854 96.049273 159.79446 1066.4619 -516.65987 0 965200 -516.66473 -516.66473 11.187818 -11.765044 4.5845806 40.743916 -516.66473 0 965300 -516.66479 -516.66479 1.6902652 2.0821318 2.8655426 0.12312128 -516.66479 0 965400 -516.66479 -516.66479 -0.89380636 0.13742357 -1.1608298 -1.6580129 -516.66479 0 965500 -516.66479 -516.66479 -0.32727703 -0.076404918 -0.59136678 -0.3140594 -516.66479 0 965600 -516.66479 -516.66479 -0.11164919 0.018151426 -0.25603887 -0.09706012 -516.66479 0 965700 -516.66479 -516.66479 -0.028815939 -0.074458967 0.018563913 -0.030552762 -516.66479 0 965800 -516.66479 -516.66479 -0.0096132662 -0.0047602983 -0.013960893 -0.010118607 -516.66479 0 965900 -516.66479 -516.66479 8.3757769e-05 -0.0001289218 0.00018265128 0.00019754383 -516.66479 0 966000 -516.66479 -516.66479 4.5893683e-06 3.7682063e-06 5.3619883e-06 4.6379103e-06 -516.66479 0 966100 -516.66479 -516.66479 4.5420225e-07 7.5958512e-09 2.8306769e-07 1.0719432e-06 -516.66479 0 966200 -516.66479 -516.66479 -3.2350577e-09 -9.2451713e-10 -7.172069e-09 -1.6085871e-09 -516.66479 0 966204 -516.66479 -516.66479 -4.5542114e-09 -3.2612287e-09 -6.1332495e-09 -4.2681559e-09 -516.66479 0 Loop time of 0.46944 on 1 procs for 1089 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 = -516.65986842 -516.664787623 -516.664787623 Force two-norm initial, final = 0.90206 6.82529e-12 Force max component initial, final = 0.846213 4.86884e-12 Final line search alpha, max atom move = 1 4.86884e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3684 | 0.3684 | 0.3684 | 0.0 | 78.48 Neigh | 0.025739 | 0.025739 | 0.025739 | 0.0 | 5.48 Comm | 0.019433 | 0.019433 | 0.019433 | 0.0 | 4.14 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.18 Other | | 0.05488 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 966204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966204 -516.62846 -516.62846 612.58809 494.70276 105.74475 1237.3168 -516.62846 0 966300 -516.63533 -516.63533 -5.2379682 -3.3478738 -4.7346512 -7.6313796 -516.63533 0 966400 -516.63537 -516.63537 -12.210525 -4.1579278 -11.502943 -20.970704 -516.63537 0 966500 -516.63537 -516.63537 0.45212412 5.3763512 -0.68999512 -3.3299837 -516.63537 0 966600 -516.63537 -516.63537 0.27566545 -0.59560994 0.39675419 1.0258521 -516.63537 0 966700 -516.63537 -516.63537 -0.00035978946 -0.00035876181 -0.00038737568 -0.00033323089 -516.63537 0 966800 -516.63537 -516.63537 -6.5053992e-07 -1.2433497e-05 1.290429e-05 -2.4224133e-06 -516.63537 0 966900 -516.63537 -516.63537 4.8993087e-09 1.344102e-08 -2.8330708e-09 4.0899766e-09 -516.63537 0 966937 -516.63537 -516.63537 3.1895715e-09 1.1175016e-08 2.5566722e-09 -4.1629732e-09 -516.63537 0 Loop time of 0.323637 on 1 procs for 733 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 = -516.628463208 -516.635374002 -516.635374002 Force two-norm initial, final = 1.1081 1.5417e-11 Force max component initial, final = 0.982224 8.87455e-12 Final line search alpha, max atom move = 1 8.87455e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25051 | 0.25051 | 0.25051 | 0.0 | 77.40 Neigh | 0.022176 | 0.022176 | 0.022176 | 0.0 | 6.85 Comm | 0.013432 | 0.013432 | 0.013432 | 0.0 | 4.15 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.17 Other | | 0.03688 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 966937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966937 -516.6261 -516.6261 518.6194 539.05293 94.210914 922.59437 -516.6261 0 967000 -516.62956 -516.62956 2.8634714 36.563864 -32.666591 4.6931411 -516.62956 0 967100 -516.6297 -516.6297 -1.9661512 2.1561068 -5.8169319 -2.2376286 -516.6297 0 967200 -516.6297 -516.6297 0.056604153 -0.94389948 -0.87412798 1.9878399 -516.6297 0 967300 -516.6297 -516.6297 0.53944353 0.62841509 -0.21059854 1.2005141 -516.6297 0 967400 -516.6297 -516.6297 2.1489097e-05 0.0034940465 0.0084696644 -0.011899244 -516.6297 0 967500 -516.6297 -516.6297 0.00010719054 -0.0002365374 0.00030582663 0.00025228238 -516.6297 0 967506 -516.6297 -516.6297 -0.00040836493 -0.001629716 0.00035339473 5.1226441e-05 -516.6297 0 Loop time of 0.254918 on 1 procs for 569 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.626100805 -516.629704908 -516.629704908 Force two-norm initial, final = 0.8846 1.35851e-06 Force max component initial, final = 0.732819 1.29481e-06 Final line search alpha, max atom move = 1 1.29481e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19685 | 0.19685 | 0.19685 | 0.0 | 77.22 Neigh | 0.017913 | 0.017913 | 0.017913 | 0.0 | 7.03 Comm | 0.010331 | 0.010331 | 0.010331 | 0.0 | 4.05 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.16 Other | | 0.02932 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 967506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967506 -516.62987 -516.62987 328.73408 380.65209 76.03873 529.5114 -516.62987 0 967600 -516.63104 -516.63104 -2.2159184 -2.2617652 -2.8474253 -1.5385645 -516.63104 0 967700 -516.63105 -516.63105 -4.0335934 -6.9499449 -1.4533579 -3.6974773 -516.63105 0 967800 -516.63105 -516.63105 0.032634225 0.020518102 0.032169293 0.04521528 -516.63105 0 967900 -516.63105 -516.63105 -0.0018300689 -0.075073549 0.043704223 0.025879119 -516.63105 0 968000 -516.63105 -516.63105 9.5114852e-05 -0.00011112207 0.00099526849 -0.00059880187 -516.63105 0 968100 -516.63105 -516.63105 -4.2841117e-07 -4.0919527e-07 -8.5664642e-07 -1.9391817e-08 -516.63105 0 968135 -516.63105 -516.63105 7.2460545e-07 6.1251095e-06 1.0764769e-05 -1.4716063e-05 -516.63105 0 Loop time of 0.280838 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 = -516.629872856 -516.631050137 -516.631050137 Force two-norm initial, final = 0.539025 1.53376e-08 Force max component initial, final = 0.420772 1.16949e-08 Final line search alpha, max atom move = 1 1.16949e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22247 | 0.22247 | 0.22247 | 0.0 | 79.22 Neigh | 0.013359 | 0.013359 | 0.013359 | 0.0 | 4.76 Comm | 0.011255 | 0.011255 | 0.011255 | 0.0 | 4.01 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.19 Other | | 0.03313 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968135 -516.63081 -516.63081 -33.358278 -40.377769 -7.8787976 -51.818267 -516.63081 0 968200 -516.63083 -516.63083 0.29619023 0.6158952 -0.86140569 1.1340812 -516.63083 0 968300 -516.63083 -516.63083 -0.056544708 -0.013088891 -0.37892786 0.22238263 -516.63083 0 968400 -516.63083 -516.63083 0.055879096 0.07077062 0.103725 -0.0068583321 -516.63083 0 968500 -516.63083 -516.63083 -5.6991865e-05 -0.00070356038 -0.00072590784 0.0012584926 -516.63083 0 968600 -516.63083 -516.63083 -3.187083e-09 -3.0669789e-09 9.3006995e-09 -1.579497e-08 -516.63083 0 968695 -516.63083 -516.63083 5.3358388e-10 2.2583648e-09 -2.0849799e-09 1.4273667e-09 -516.63083 0 Loop time of 0.228711 on 1 procs for 560 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.63081491 -516.630826666 -516.630826666 Force two-norm initial, final = 0.0543326 3.52316e-12 Force max component initial, final = 0.0411876 1.79503e-12 Final line search alpha, max atom move = 1 1.79503e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18897 | 0.18897 | 0.18897 | 0.0 | 82.62 Neigh | 0.0028391 | 0.0028391 | 0.0028391 | 0.0 | 1.24 Comm | 0.0088625 | 0.0088625 | 0.0088625 | 0.0 | 3.87 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.17 Other | | 0.02758 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 968695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968695 -516.62823 -516.62823 -340.68261 -404.56343 -71.639135 -545.84526 -516.62823 0 968700 -516.62898 -516.62898 18.626112 337.90726 397.14441 -679.17333 -516.62898 0 968800 -516.62959 -516.62959 1.7938813 2.9502474 -4.0341593 6.4655559 -516.62959 0 968900 -516.62959 -516.62959 -0.30405879 -1.8116458 0.57966143 0.31980803 -516.62959 0 969000 -516.62959 -516.62959 0.34888092 0.89783095 0.091541994 0.057269819 -516.62959 0 969100 -516.62959 -516.62959 -0.13900448 -0.11831393 -0.11914341 -0.17955609 -516.62959 0 969200 -516.62959 -516.62959 -0.0024939058 -0.0014415513 -0.0034404313 -0.0025997349 -516.62959 0 969267 -516.62959 -516.62959 4.9236148e-05 -0.00017807549 -8.5225893e-05 0.00041100983 -516.62959 0 Loop time of 0.254168 on 1 procs for 572 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 = -516.628226798 -516.629592226 -516.629592226 Force two-norm initial, final = 0.561859 3.65319e-07 Force max component initial, final = 0.433852 3.2665e-07 Final line search alpha, max atom move = 1 3.2665e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2001 | 0.2001 | 0.2001 | 0.0 | 78.73 Neigh | 0.014642 | 0.014642 | 0.014642 | 0.0 | 5.76 Comm | 0.010131 | 0.010131 | 0.010131 | 0.0 | 3.99 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.17 Other | | 0.02879 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 969267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969267 -516.63412 -516.63412 -417.24895 -437.04289 -49.582548 -765.1214 -516.63412 0 969300 -516.63691 -516.63691 69.490962 -140.70273 269.00422 80.171396 -516.63691 0 969400 -516.6371 -516.6371 -9.3727407 -9.0339709 -13.222829 -5.8614226 -516.6371 0 969500 -516.6371 -516.6371 -0.54026067 -1.8115082 1.5038072 -1.313081 -516.6371 0 969600 -516.6371 -516.6371 0.71175052 0.19559648 1.0783672 0.86128789 -516.6371 0 969700 -516.6371 -516.6371 -1.0600663 -0.91671994 -0.42498661 -1.8384924 -516.6371 0 969800 -516.6371 -516.6371 -0.11759932 -0.1256102 -0.1009387 -0.12624904 -516.6371 0 969895 -516.6371 -516.6371 0.031129825 0.0018203896 0.03936945 0.052199634 -516.6371 0 Loop time of 0.278806 on 1 procs for 628 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 = -516.634120796 -516.63709844 -516.63709844 Force two-norm initial, final = 0.731838 6.95967e-05 Force max component initial, final = 0.607971 4.14732e-05 Final line search alpha, max atom move = 1 4.14732e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21828 | 0.21828 | 0.21828 | 0.0 | 78.29 Neigh | 0.01644 | 0.01644 | 0.01644 | 0.0 | 5.90 Comm | 0.01151 | 0.01151 | 0.01151 | 0.0 | 4.13 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.16 Other | | 0.03205 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 969895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969895 -516.66305 -516.66305 -514.53233 -428.63315 -79.575446 -1035.3884 -516.66305 0 969900 -516.66633 -516.66633 -111.38511 858.88288 -106.14619 -1086.892 -516.66633 0 970000 -516.66842 -516.66842 -65.805014 -26.738891 -88.856792 -81.819359 -516.66842 0 970100 -516.66842 -516.66842 1.5020042 1.2407512 1.4045307 1.8607307 -516.66842 0 970200 -516.66843 -516.66843 1.4945218 -0.54860705 2.6905419 2.3416307 -516.66843 0 970300 -516.66843 -516.66843 -0.12199621 -0.43874288 -0.071506968 0.1442612 -516.66843 0 970400 -516.66843 -516.66843 0.46548582 0.41040257 0.031397644 0.95465724 -516.66843 0 970500 -516.66843 -516.66843 -0.18547361 -0.24758755 -0.16881675 -0.14001655 -516.66843 0 970600 -516.66843 -516.66843 -0.0022116305 0.0010887025 -0.004972753 -0.0027508411 -516.66843 0 970700 -516.66843 -516.66843 -0.00085867073 -0.00057874346 -0.00083200938 -0.0011652593 -516.66843 0 970800 -516.66843 -516.66843 -3.0706877e-05 -1.5253638e-05 -5.3539738e-05 -2.3327254e-05 -516.66843 0 970859 -516.66843 -516.66843 1.6960223e-06 9.3474332e-07 1.4135392e-06 2.7397846e-06 -516.66843 0 Loop time of 0.423579 on 1 procs for 964 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 = -516.663054521 -516.668425898 -516.668425898 Force two-norm initial, final = 0.937538 3.53692e-09 Force max component initial, final = 0.822409 2.17592e-09 Final line search alpha, max atom move = 1 2.17592e-09 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33228 | 0.33228 | 0.33228 | 0.0 | 78.44 Neigh | 0.020684 | 0.020684 | 0.020684 | 0.0 | 4.88 Comm | 0.017365 | 0.017365 | 0.017365 | 0.0 | 4.10 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.04 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.17 Other | | 0.05235 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970859 -516.72022 -516.72022 -417.2293 -134.8945 -163.48538 -953.30802 -516.72022 0 970900 -516.72419 -516.72419 -30.18678 -32.700622 -21.787814 -36.071904 -516.72419 0 971000 -516.72438 -516.72438 -11.309694 -12.086671 -17.730021 -4.1123919 -516.72438 0 971100 -516.72439 -516.72439 -0.47774941 0.25005374 -0.95260694 -0.73069504 -516.72439 0 971200 -516.72439 -516.72439 -0.7501115 -1.2794781 -1.1644549 0.19359853 -516.72439 0 971300 -516.72439 -516.72439 0.0020760986 0.00079099176 0.0039989436 0.0014383606 -516.72439 0 971400 -516.72439 -516.72439 1.7672709e-05 -1.5691257e-05 4.8172926e-05 2.0536458e-05 -516.72439 0 971437 -516.72439 -516.72439 -5.6924101e-07 5.0912628e-06 1.4753925e-06 -8.2743783e-06 -516.72439 0 Loop time of 0.279039 on 1 procs for 578 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.720224795 -516.724388395 -516.724388395 Force two-norm initial, final = 0.81985 7.91351e-09 Force max component initial, final = 0.756852 6.56885e-09 Final line search alpha, max atom move = 1 6.56885e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21309 | 0.21309 | 0.21309 | 0.0 | 76.37 Neigh | 0.020386 | 0.020386 | 0.020386 | 0.0 | 7.31 Comm | 0.011973 | 0.011973 | 0.011973 | 0.0 | 4.29 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.04 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.17 Other | | 0.033 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9451 Ave neighs/atom = 81.4741 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 : 971437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971437 -516.78844 -516.78844 -304.29691 141.30383 -256.10522 -798.08935 -516.78844 0 971500 -516.79111 -516.79111 -15.855306 11.125654 -23.576525 -35.115048 -516.79111 0 971600 -516.79118 -516.79118 -0.87925562 -2.0805452 -1.5510789 0.99385722 -516.79118 0 971700 -516.79118 -516.79118 -2.5968867 -1.5680263 -2.8090207 -3.4136131 -516.79118 0 971800 -516.79118 -516.79118 -0.10006914 0.27095528 0.0045296183 -0.57569231 -516.79118 0 971900 -516.79118 -516.79118 -0.0045312453 -0.012988722 0.0065911195 -0.0071961329 -516.79118 0 971910 -516.79118 -516.79118 -6.4093667e-05 -0.00016312578 -0.00030072862 0.0002715734 -516.79118 0 Loop time of 0.228685 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 = -516.788441598 -516.791178187 -516.791178187 Force two-norm initial, final = 0.709728 7.25197e-07 Force max component initial, final = 0.633387 2.38625e-07 Final line search alpha, max atom move = 1 2.38625e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17301 | 0.17301 | 0.17301 | 0.0 | 75.65 Neigh | 0.020897 | 0.020897 | 0.020897 | 0.0 | 9.14 Comm | 0.0094798 | 0.0094798 | 0.0094798 | 0.0 | 4.15 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.16 Other | | 0.02486 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9467 ave 9467 max 9467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9467 Ave neighs/atom = 81.6121 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 : 971910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971910 -516.8543 -516.8543 -213.11782 325.69679 -339.90663 -625.14362 -516.8543 0 972000 -516.85593 -516.85593 -3.0994505 -3.4942979 -4.8969165 -0.90713704 -516.85593 0 972100 -516.85594 -516.85594 -0.28046746 -0.21789837 -0.15387045 -0.46963356 -516.85594 0 972200 -516.85594 -516.85594 0.33967869 1.0069204 -0.37184594 0.38396164 -516.85594 0 972300 -516.85594 -516.85594 -0.0020372017 0.009146311 0.0067013317 -0.021959248 -516.85594 0 972400 -516.85594 -516.85594 0.0007071961 0.00033616567 0.00071440986 0.0010710128 -516.85594 0 972495 -516.85594 -516.85594 1.8881288e-05 1.2755661e-05 2.9751705e-05 1.4136497e-05 -516.85594 0 Loop time of 0.277268 on 1 procs for 585 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.854299952 -516.85593899 -516.85593899 Force two-norm initial, final = 0.644163 2.80671e-08 Force max component initial, final = 0.496 2.36047e-08 Final line search alpha, max atom move = 1 2.36047e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22135 | 0.22135 | 0.22135 | 0.0 | 79.83 Neigh | 0.012509 | 0.012509 | 0.012509 | 0.0 | 4.51 Comm | 0.010702 | 0.010702 | 0.010702 | 0.0 | 3.86 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.03 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.18 Other | | 0.03213 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9455 ave 9455 max 9455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9455 Ave neighs/atom = 81.5086 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 : 972495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972495 -516.90619 -516.90619 -99.040904 446.00114 -349.33153 -393.79233 -516.90619 0 972500 -516.90655 -516.90655 -190.98883 147.58559 -531.23376 -189.31831 -516.90655 0 972600 -516.90687 -516.90687 -2.2737137 -4.1115953 0.8893322 -3.598878 -516.90687 0 972700 -516.90687 -516.90687 -0.095169817 0.093388182 1.2617873 -1.640685 -516.90687 0 972800 -516.90687 -516.90687 0.14784123 0.092323346 0.23405018 0.11715017 -516.90687 0 972900 -516.90687 -516.90687 0.029973369 -0.022997918 0.093498814 0.019419213 -516.90687 0 973000 -516.90687 -516.90687 0.037852982 0.019529304 0.060943516 0.033086126 -516.90687 0 973100 -516.90687 -516.90687 0.012273584 0.020953696 0.029663253 -0.013796198 -516.90687 0 973200 -516.90687 -516.90687 -0.0026383559 -0.0025933253 -0.0026552078 -0.0026665345 -516.90687 0 973300 -516.90687 -516.90687 -1.1535144e-05 -9.9491044e-06 -9.1456448e-06 -1.5510683e-05 -516.90687 0 973400 -516.90687 -516.90687 -2.4377208e-08 1.0044486e-07 1.0083849e-07 -2.7441497e-07 -516.90687 0 973407 -516.90687 -516.90687 5.9056924e-08 6.7818254e-08 2.9426141e-08 7.9926377e-08 -516.90687 0 Loop time of 0.424163 on 1 procs for 912 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 = -516.906194546 -516.906872121 -516.906872121 Force two-norm initial, final = 0.557857 8.74709e-11 Force max component initial, final = 0.3538 6.34068e-11 Final line search alpha, max atom move = 1 6.34068e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34886 | 0.34886 | 0.34886 | 0.0 | 82.25 Neigh | 0.010974 | 0.010974 | 0.010974 | 0.0 | 2.59 Comm | 0.015668 | 0.015668 | 0.015668 | 0.0 | 3.69 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.04 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.17 Other | | 0.04777 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9440 Ave neighs/atom = 81.3793 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 : 973407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973407 -516.93205 -516.93205 100.81805 696.75875 -329.74919 -64.555412 -516.93205 0 973500 -516.93217 -516.93217 1.8458295 2.981152 1.4823766 1.07396 -516.93217 0 973600 -516.93217 -516.93217 0.9170661 1.9873958 -0.60002052 1.363823 -516.93217 0 973700 -516.93217 -516.93217 0.2915341 0.13499096 0.61262285 0.12698851 -516.93217 0 973800 -516.93217 -516.93217 0.41702229 0.80485446 0.071292553 0.37491986 -516.93217 0 973900 -516.93217 -516.93217 -0.012625473 -0.013423398 -0.012376774 -0.012076247 -516.93217 0 973943 -516.93217 -516.93217 -0.0011986468 -0.0018320833 -0.00064686019 -0.0011169969 -516.93217 0 Loop time of 0.243746 on 1 procs for 536 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.932048016 -516.932173216 -516.932173216 Force two-norm initial, final = 0.613859 1.89157e-06 Force max component initial, final = 0.55267 1.45285e-06 Final line search alpha, max atom move = 1 1.45285e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20357 | 0.20357 | 0.20357 | 0.0 | 83.52 Neigh | 0.002775 | 0.002775 | 0.002775 | 0.0 | 1.14 Comm | 0.0087898 | 0.0087898 | 0.0087898 | 0.0 | 3.61 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.15 Other | | 0.02817 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 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 : 973943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973943 -516.92198 -516.92198 167.71098 625.49802 -321.72003 199.35494 -516.92198 0 974000 -516.92221 -516.92221 -0.70504643 18.929991 -15.127099 -5.9180318 -516.92221 0 974100 -516.92221 -516.92221 0.039411544 -0.56967489 0.13876214 0.54914739 -516.92221 0 974200 -516.92221 -516.92221 0.29560776 0.68778761 0.028454588 0.17058107 -516.92221 0 974300 -516.92221 -516.92221 0.037449043 0.012452973 0.065267723 0.034626432 -516.92221 0 974400 -516.92221 -516.92221 -0.0039415166 -0.0034662995 -0.0040364474 -0.004321803 -516.92221 0 974500 -516.92221 -516.92221 -1.2260839e-05 -3.2812704e-05 -2.2951365e-05 1.8981552e-05 -516.92221 0 974600 -516.92221 -516.92221 -1.1451864e-06 -2.2968849e-06 -1.5841487e-06 4.454745e-07 -516.92221 0 974700 -516.92221 -516.92221 -2.565837e-09 7.4912624e-09 -1.4396642e-08 -7.9213178e-10 -516.92221 0 974722 -516.92221 -516.92221 -1.0529376e-08 -1.1978295e-08 -6.134847e-09 -1.3474987e-08 -516.92221 0 Loop time of 0.360993 on 1 procs for 779 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 = -516.921980152 -516.922210848 -516.922210848 Force two-norm initial, final = 0.582383 1.87677e-11 Force max component initial, final = 0.496169 1.06895e-11 Final line search alpha, max atom move = 1 1.06895e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29801 | 0.29801 | 0.29801 | 0.0 | 82.55 Neigh | 0.0067677 | 0.0067677 | 0.0067677 | 0.0 | 1.87 Comm | 0.013467 | 0.013467 | 0.013467 | 0.0 | 3.73 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.17 Other | | 0.04202 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 974722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974722 -516.87925 -516.87925 289.29739 561.0154 -206.71141 513.58818 -516.87925 0 974800 -516.88032 -516.88032 9.3238171 11.604978 4.703989 11.662484 -516.88032 0 974900 -516.88034 -516.88034 0.20642888 -2.6748747 2.6923822 0.60177918 -516.88034 0 975000 -516.88034 -516.88034 -0.14972644 -0.71766314 0.25898181 0.0095020109 -516.88034 0 975100 -516.88034 -516.88034 -0.03831819 -0.071170196 -0.13744688 0.093662506 -516.88034 0 975200 -516.88034 -516.88034 0.013734211 0.0060201665 -0.019747631 0.054930098 -516.88034 0 975300 -516.88034 -516.88034 0.00019200285 0.00085598401 -4.8118998e-05 -0.00023185646 -516.88034 0 975400 -516.88034 -516.88034 4.7260263e-06 8.6553416e-06 5.774286e-06 -2.5154876e-07 -516.88034 0 975500 -516.88034 -516.88034 7.4272173e-08 1.3288606e-08 2.9747003e-07 -8.7942123e-08 -516.88034 0 975539 -516.88034 -516.88034 1.6185104e-08 -5.8493289e-09 -1.2194125e-08 6.6598767e-08 -516.88034 0 Loop time of 0.356531 on 1 procs for 817 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 = -516.879251352 -516.880336622 -516.880336622 Force two-norm initial, final = 0.640642 5.96343e-11 Force max component initial, final = 0.445065 5.28366e-11 Final line search alpha, max atom move = 1 5.28366e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28845 | 0.28845 | 0.28845 | 0.0 | 80.90 Neigh | 0.012098 | 0.012098 | 0.012098 | 0.0 | 3.39 Comm | 0.014008 | 0.014008 | 0.014008 | 0.0 | 3.93 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.16 Other | | 0.04127 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975539 -516.81476 -516.81476 524.61038 712.46309 -44.728029 906.09609 -516.81476 0 975600 -516.81805 -516.81805 42.671299 41.692343 58.80681 27.514743 -516.81805 0 975700 -516.81817 -516.81817 1.9383219 6.7797617 -6.9869306 6.0221346 -516.81817 0 975800 -516.81817 -516.81817 0.57625348 -0.73543701 2.1246477 0.33954971 -516.81817 0 975900 -516.81817 -516.81817 -0.64065298 -0.47101753 -1.6537882 0.20284674 -516.81817 0 976000 -516.81817 -516.81817 -0.11318812 -0.082149219 -0.14427857 -0.11313658 -516.81817 0 976100 -516.81817 -516.81817 -6.1758209e-05 -0.00018300088 0.0001024549 -0.00010472864 -516.81817 0 976200 -516.81817 -516.81817 -1.3355175e-07 -1.9712319e-06 1.7543788e-07 1.3951388e-06 -516.81817 0 976286 -516.81817 -516.81817 2.8728334e-08 4.6627308e-08 5.1741075e-08 -1.2183382e-08 -516.81817 0 Loop time of 0.338475 on 1 procs for 747 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 = -516.814759739 -516.818171257 -516.818171257 Force two-norm initial, final = 0.948098 7.00578e-11 Force max component initial, final = 0.718969 4.10757e-11 Final line search alpha, max atom move = 1 4.10757e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26717 | 0.26717 | 0.26717 | 0.0 | 78.93 Neigh | 0.019288 | 0.019288 | 0.019288 | 0.0 | 5.70 Comm | 0.013667 | 0.013667 | 0.013667 | 0.0 | 4.04 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.17 Other | | 0.0377 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 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 : 976286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976286 -516.74422 -516.74422 582.15818 579.18437 21.20993 1146.0802 -516.74422 0 976300 -516.74885 -516.74885 -22.627353 -42.140197 -38.650988 12.909126 -516.74885 0 976400 -516.75002 -516.75002 11.218755 21.9196 4.8358682 6.9007974 -516.75002 0 976500 -516.75004 -516.75004 -1.3109595 -4.428461 2.1450201 -1.6494376 -516.75004 0 976600 -516.75004 -516.75004 0.57005862 1.6126296 0.93570083 -0.83815451 -516.75004 0 976700 -516.75004 -516.75004 -0.29930536 0.038772806 -0.29097361 -0.64571527 -516.75004 0 976800 -516.75004 -516.75004 -0.060720202 -0.061788731 0.018709173 -0.13908105 -516.75004 0 976900 -516.75004 -516.75004 -0.012962983 -0.012024612 -0.020239446 -0.0066248895 -516.75004 0 977000 -516.75004 -516.75004 0.00016351447 0.00027220865 0.0001716319 4.6702847e-05 -516.75004 0 977100 -516.75004 -516.75004 4.5608495e-08 6.4586406e-07 -9.6132025e-07 4.5228167e-07 -516.75004 0 977200 -516.75004 -516.75004 -4.8148503e-09 -5.2823257e-09 -8.0704602e-09 -1.0917648e-09 -516.75004 0 977277 -516.75004 -516.75004 -1.6853347e-08 -2.2741056e-08 -1.896693e-08 -8.8520548e-09 -516.75004 0 Loop time of 0.440279 on 1 procs for 991 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 = -516.744219055 -516.750037782 -516.750037782 Force two-norm initial, final = 1.06718 2.46325e-11 Force max component initial, final = 0.909739 1.80568e-11 Final line search alpha, max atom move = 1 1.80568e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35155 | 0.35155 | 0.35155 | 0.0 | 79.85 Neigh | 0.019487 | 0.019487 | 0.019487 | 0.0 | 4.43 Comm | 0.01768 | 0.01768 | 0.01768 | 0.0 | 4.02 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.17 Other | | 0.05068 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 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 : 977277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977277 -516.68283 -516.68283 385.09347 52.316633 12.412124 1090.5517 -516.68283 0 977300 -516.68755 -516.68755 19.079121 22.984912 23.965946 10.286505 -516.68755 0 977400 -516.68812 -516.68812 -2.5651806 -3.4800872 -7.7083896 3.492935 -516.68812 0 977500 -516.68813 -516.68813 -0.64094449 -1.9385877 0.67640415 -0.66064994 -516.68813 0 977600 -516.68813 -516.68813 -0.21930075 -0.3351607 -0.31652432 -0.0062172375 -516.68813 0 977700 -516.68813 -516.68813 -0.023800435 -0.013901687 -0.030980625 -0.026518992 -516.68813 0 977800 -516.68813 -516.68813 -0.0046753186 -0.006988092 -0.0026093325 -0.0044285314 -516.68813 0 977815 -516.68813 -516.68813 0.0023783354 0.0035519158 0.0078822831 -0.0042991927 -516.68813 0 Loop time of 0.252997 on 1 procs for 538 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 = -516.682827201 -516.688128466 -516.688128466 Force two-norm initial, final = 0.920378 7.9225e-06 Force max component initial, final = 0.866076 6.26216e-06 Final line search alpha, max atom move = 1 6.26216e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19139 | 0.19139 | 0.19139 | 0.0 | 75.65 Neigh | 0.022497 | 0.022497 | 0.022497 | 0.0 | 8.89 Comm | 0.010705 | 0.010705 | 0.010705 | 0.0 | 4.23 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.16 Other | | 0.02792 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977815 -516.63055 -516.63055 94.433949 -493.49699 -101.00285 877.80169 -516.63055 0 977900 -516.63408 -516.63408 1.0173995 -11.20158 10.330355 3.9234233 -516.63408 0 978000 -516.63414 -516.63414 -1.3647215 -0.1774555 -1.5019968 -2.4147121 -516.63414 0 978100 -516.63414 -516.63414 0.20226804 0.17724412 0.039600163 0.38995984 -516.63414 0 978200 -516.63414 -516.63414 -0.32681158 -0.32344621 -0.43405672 -0.2229318 -516.63414 0 978300 -516.63414 -516.63414 -8.4844153e-05 0.0028310361 -0.0034839722 0.00039840364 -516.63414 0 978400 -516.63414 -516.63414 2.3607076e-05 2.0442237e-05 4.2305055e-05 8.0739363e-06 -516.63414 0 978500 -516.63414 -516.63414 -1.9730678e-05 -2.0246271e-05 -2.3465166e-05 -1.5480596e-05 -516.63414 0 978600 -516.63414 -516.63414 8.4153012e-09 4.0010449e-08 1.4858433e-08 -2.9622979e-08 -516.63414 0 978645 -516.63414 -516.63414 -1.4162387e-08 -1.3629157e-08 -8.2253063e-09 -2.0632697e-08 -516.63414 0 Loop time of 0.362188 on 1 procs for 830 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.63054997 -516.634136013 -516.634136013 Force two-norm initial, final = 0.842446 2.07981e-11 Force max component initial, final = 0.697364 1.63887e-11 Final line search alpha, max atom move = 1 1.63887e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29337 | 0.29337 | 0.29337 | 0.0 | 81.00 Neigh | 0.013383 | 0.013383 | 0.013383 | 0.0 | 3.69 Comm | 0.013825 | 0.013825 | 0.013825 | 0.0 | 3.82 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.17 Other | | 0.0409 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 978645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978645 -516.58527 -516.58527 -45.777888 -825.96245 -129.57305 818.20184 -516.58527 0 978700 -516.58826 -516.58826 -1.0651849 -34.752071 19.020939 12.535577 -516.58826 0 978800 -516.58836 -516.58836 -0.39370145 -1.542543 1.6959932 -1.3345545 -516.58836 0 978900 -516.58836 -516.58836 -1.7088229 -0.086879856 -3.4332385 -1.6063505 -516.58836 0 979000 -516.58836 -516.58836 -0.047874176 -0.047668561 -0.05714315 -0.038810818 -516.58836 0 979100 -516.58836 -516.58836 -0.00013048062 -8.2549948e-05 -0.00014026783 -0.00016862408 -516.58836 0 979150 -516.58836 -516.58836 -3.2755041e-06 -8.6270025e-06 -2.4345145e-06 1.2350047e-06 -516.58836 0 Loop time of 0.236535 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.585266985 -516.588364233 -516.588364233 Force two-norm initial, final = 0.956554 1.82736e-08 Force max component initial, final = 0.656299 6.85762e-09 Final line search alpha, max atom move = 1 6.85762e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18228 | 0.18228 | 0.18228 | 0.0 | 77.06 Neigh | 0.018821 | 0.018821 | 0.018821 | 0.0 | 7.96 Comm | 0.0094497 | 0.0094497 | 0.0094497 | 0.0 | 4.00 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.03 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.15 Other | | 0.02556 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 979150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979150 -516.54726 -516.54726 -135.78936 -1069.2402 -133.11321 794.9853 -516.54726 0 979200 -516.54995 -516.54995 -59.80692 -36.557278 -31.889428 -110.97405 -516.54995 0 979300 -516.55009 -516.55009 0.97191031 6.5642291 0.55980054 -4.2082987 -516.55009 0 979400 -516.55009 -516.55009 -1.5408834 -0.28328396 -1.1793318 -3.1600343 -516.55009 0 979500 -516.55009 -516.55009 0.24856295 -0.086972675 0.076471157 0.75619038 -516.55009 0 979600 -516.55009 -516.55009 -0.0081940091 -0.0070973837 -0.008300681 -0.0091839624 -516.55009 0 979700 -516.55009 -516.55009 -1.8574394e-06 2.005988e-06 1.0489919e-06 -8.6272981e-06 -516.55009 0 979800 -516.55009 -516.55009 -1.4243051e-08 5.157754e-08 -1.3196112e-07 3.7654421e-08 -516.55009 0 979865 -516.55009 -516.55009 7.5095899e-08 9.8101532e-08 7.9352938e-08 4.7833226e-08 -516.55009 0 Loop time of 0.350125 on 1 procs for 715 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 = -516.547260849 -516.550094033 -516.550094033 Force two-norm initial, final = 1.08414 1.2388e-10 Force max component initial, final = 0.849695 7.79922e-11 Final line search alpha, max atom move = 1 7.79922e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2775 | 0.2775 | 0.2775 | 0.0 | 79.26 Neigh | 0.018809 | 0.018809 | 0.018809 | 0.0 | 5.37 Comm | 0.013052 | 0.013052 | 0.013052 | 0.0 | 3.73 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.16 Other | | 0.0401 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 979865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979865 -516.56525 -516.56525 90.503456 -33.289694 440.31535 -135.51529 -516.56525 0 979900 -516.56534 -516.56534 -23.217916 -13.575758 -9.4612164 -46.616774 -516.56534 0 980000 -516.56536 -516.56536 -0.36760747 1.1950742 -2.0608888 -0.23700787 -516.56536 0 980100 -516.56536 -516.56536 -0.31794985 0.37145071 -0.90570974 -0.41959052 -516.56536 0 980200 -516.56536 -516.56536 0.28438275 0.51627518 0.13572517 0.2011479 -516.56536 0 980300 -516.56536 -516.56536 0.0080729426 0.015244527 0.045213762 -0.036239461 -516.56536 0 980400 -516.56536 -516.56536 0.00013833484 -0.00091333063 0.0012624361 6.5899046e-05 -516.56536 0 980500 -516.56536 -516.56536 4.8472442e-05 7.8749305e-05 1.7303417e-05 4.9364602e-05 -516.56536 0 980535 -516.56536 -516.56536 -3.9499944e-05 2.0181545e-05 -0.00013488611 -3.7952626e-06 -516.56536 0 Loop time of 0.311716 on 1 procs for 670 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 = -516.56524581 -516.565356078 -516.565356078 Force two-norm initial, final = 0.36882 1.10139e-07 Force max component initial, final = 0.349928 1.07182e-07 Final line search alpha, max atom move = 1 1.07182e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25838 | 0.25838 | 0.25838 | 0.0 | 82.89 Neigh | 0.0088317 | 0.0088317 | 0.0088317 | 0.0 | 2.83 Comm | 0.010913 | 0.010913 | 0.010913 | 0.0 | 3.50 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.03 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.16 Other | | 0.03302 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980535 -516.5288 -516.5288 -128.20621 -820.4424 -272.99829 708.82207 -516.5288 0 980600 -516.53094 -516.53094 -79.277173 -130.52211 -76.842205 -30.467204 -516.53094 0 980700 -516.53102 -516.53102 1.4933698 1.7459829 1.000109 1.7340174 -516.53102 0 980800 -516.53102 -516.53102 -1.4977488 -2.4712051 -1.3353332 -0.68670823 -516.53102 0 980900 -516.53102 -516.53102 0.059126334 -0.12173548 0.19814094 0.10097354 -516.53102 0 981000 -516.53102 -516.53102 0.00063345656 0.0014554916 0.0052870635 -0.0048421855 -516.53102 0 981100 -516.53102 -516.53102 2.0794512e-05 5.2760984e-05 0.00026189401 -0.00025227146 -516.53102 0 981116 -516.53102 -516.53102 4.2039944e-05 3.8384298e-05 -1.8045347e-05 0.00010578088 -516.53102 0 Loop time of 0.288992 on 1 procs for 581 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.528798202 -516.53102173 -516.53102173 Force two-norm initial, final = 0.907475 9.07452e-08 Force max component initial, final = 0.652039 8.40448e-08 Final line search alpha, max atom move = 1 8.40448e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2288 | 0.2288 | 0.2288 | 0.0 | 79.17 Neigh | 0.019617 | 0.019617 | 0.019617 | 0.0 | 6.79 Comm | 0.0108 | 0.0108 | 0.0108 | 0.0 | 3.74 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.15 Other | | 0.02925 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 981116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981116 -516.51151 -516.51151 -27.110194 -612.36641 -263.17256 794.20839 -516.51151 0 981200 -516.51419 -516.51419 11.513394 8.1640789 28.981476 -2.6053727 -516.51419 0 981300 -516.51423 -516.51423 1.9321744 2.2853029 2.2463912 1.2648293 -516.51423 0 981400 -516.51423 -516.51423 1.1871885 1.7106136 0.30139072 1.5495613 -516.51423 0 981500 -516.51423 -516.51423 0.35290797 0.73574692 0.36847033 -0.045493353 -516.51423 0 981587 -516.51423 -516.51423 -0.0044658478 -0.010563055 -0.013848668 0.01101418 -516.51423 0 Loop time of 0.242449 on 1 procs for 471 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 = -516.511508234 -516.514227902 -516.514227902 Force two-norm initial, final = 0.849049 2.34613e-05 Force max component initial, final = 0.631231 1.1009e-05 Final line search alpha, max atom move = 1 1.1009e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18751 | 0.18751 | 0.18751 | 0.0 | 77.34 Neigh | 0.01949 | 0.01949 | 0.01949 | 0.0 | 8.04 Comm | 0.0092885 | 0.0092885 | 0.0092885 | 0.0 | 3.83 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.06 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.15 Other | | 0.02566 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 981587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981587 -516.51547 -516.51547 -31.766669 -487.19478 -232.51799 624.41276 -516.51547 0 981600 -516.51664 -516.51664 23.061981 -4.6687578 17.491796 56.362903 -516.51664 0 981700 -516.51701 -516.51701 0.97588061 2.9685456 -2.2205627 2.179659 -516.51701 0 981800 -516.51701 -516.51701 -1.6454725 -5.6105483 3.3612759 -2.687145 -516.51701 0 981900 -516.51701 -516.51701 1.6100172 0.98454124 0.85285938 2.9926509 -516.51701 0 982000 -516.51701 -516.51701 0.13264646 0.21838628 0.22389922 -0.044346115 -516.51701 0 982100 -516.51701 -516.51701 -0.0038320449 -0.026379387 0.045624833 -0.030741581 -516.51701 0 982200 -516.51701 -516.51701 -0.013170182 -0.0028744302 -0.017168388 -0.01946773 -516.51701 0 982300 -516.51701 -516.51701 -0.015212579 -0.018295809 -0.01625883 -0.011083097 -516.51701 0 982400 -516.51701 -516.51701 -4.0376749e-06 -2.0438599e-06 6.2030836e-07 -1.0689473e-05 -516.51701 0 982500 -516.51701 -516.51701 -6.8694215e-07 -6.0252525e-06 1.7517541e-06 2.212672e-06 -516.51701 0 982600 -516.51701 -516.51701 -2.0177705e-08 -5.9044994e-08 -1.7020857e-08 1.5532736e-08 -516.51701 0 982646 -516.51701 -516.51701 -4.8297274e-09 -9.1073594e-09 -1.9949558e-09 -3.3868668e-09 -516.51701 0 Loop time of 0.491112 on 1 procs for 1059 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.515474654 -516.517013751 -516.517013751 Force two-norm initial, final = 0.675498 9.87199e-12 Force max component initial, final = 0.49635 7.2411e-12 Final line search alpha, max atom move = 1 7.2411e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40859 | 0.40859 | 0.40859 | 0.0 | 83.20 Neigh | 0.010314 | 0.010314 | 0.010314 | 0.0 | 2.10 Comm | 0.017691 | 0.017691 | 0.017691 | 0.0 | 3.60 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.15 Other | | 0.05365 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 982646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982646 -516.5323 -516.5323 -58.543387 -386.67768 -204.13523 415.18274 -516.5323 0 982700 -516.53291 -516.53291 -0.78215917 9.9510195 -12.879025 0.58152814 -516.53291 0 982800 -516.53293 -516.53293 0.69026545 0.81958973 0.26971705 0.98148955 -516.53293 0 982900 -516.53293 -516.53293 -0.25892099 -0.30019687 -0.16796881 -0.30859728 -516.53293 0 983000 -516.53293 -516.53293 1.599828e-05 -5.3080778e-05 0.00039808282 -0.00029700721 -516.53293 0 983100 -516.53293 -516.53293 -0.00074418431 -0.0023515585 -0.0006957698 0.00081477533 -516.53293 0 983106 -516.53293 -516.53293 -0.0002057504 0.0011489323 -0.00067744744 -0.0010887361 -516.53293 0 Loop time of 0.249232 on 1 procs for 460 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 = -516.532295055 -516.532931337 -516.532931337 Force two-norm initial, final = 0.491275 1.72216e-06 Force max component initial, final = 0.330059 9.13494e-07 Final line search alpha, max atom move = 1 9.13494e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19337 | 0.19337 | 0.19337 | 0.0 | 77.59 Neigh | 0.016185 | 0.016185 | 0.016185 | 0.0 | 6.49 Comm | 0.010206 | 0.010206 | 0.010206 | 0.0 | 4.09 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.18 Other | | 0.02894 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 983106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983106 -516.55459 -516.55459 -105.08538 -333.56762 -179.98978 198.30126 -516.55459 0 983200 -516.55474 -516.55474 0.86242948 0.84427556 0.90265243 0.84036043 -516.55474 0 983300 -516.55474 -516.55474 0.91378533 0.76868149 0.54740874 1.4252658 -516.55474 0 983400 -516.55474 -516.55474 0.49143154 0.58274878 0.34190829 0.54963754 -516.55474 0 983500 -516.55474 -516.55474 -0.010756785 -5.8728074e-05 -0.053033348 0.020821722 -516.55474 0 983600 -516.55474 -516.55474 -0.0067278407 -0.003999343 -0.0067589373 -0.0094252419 -516.55474 0 983700 -516.55474 -516.55474 9.5482694e-05 0.00014391396 6.4146542e-05 7.8387577e-05 -516.55474 0 983716 -516.55474 -516.55474 1.5916211e-08 0.00016841573 1.5682039e-05 -0.00018405002 -516.55474 0 Loop time of 0.285748 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 = -516.554588966 -516.554740603 -516.554740603 Force two-norm initial, final = 0.344214 2.05794e-07 Force max component initial, final = 0.265183 1.46299e-07 Final line search alpha, max atom move = 1 1.46299e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23081 | 0.23081 | 0.23081 | 0.0 | 80.77 Neigh | 0.01081 | 0.01081 | 0.01081 | 0.0 | 3.78 Comm | 0.010952 | 0.010952 | 0.010952 | 0.0 | 3.83 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.18 Other | | 0.03258 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 983716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983716 -516.57538 -516.57538 -163.19242 -322.78165 -152.50689 -14.288727 -516.57538 0 983800 -516.57539 -516.57539 0.10455538 -0.003728824 0.095373715 0.22202126 -516.57539 0 983900 -516.57539 -516.57539 0.0067880417 0.025821041 0.0062835693 -0.011740485 -516.57539 0 983947 -516.57539 -516.57539 -0.096599564 -0.14357714 -0.089879205 -0.056342344 -516.57539 0 Loop time of 0.113077 on 1 procs for 231 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.575380714 -516.575394023 -516.575394023 Force two-norm initial, final = 0.284028 0.000143888 Force max component initial, final = 0.256599 0.000114139 Final line search alpha, max atom move = 1 0.000114139 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096198 | 0.096198 | 0.096198 | 0.0 | 85.07 Neigh | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.42 Comm | 0.0038178 | 0.0038178 | 0.0038178 | 0.0 | 3.38 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.03 Modify | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.17 Other | | 0.01236 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 983947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983947 -516.58834 -516.58834 -180.18876 -289.25373 -110.04217 -141.27039 -516.58834 0 984000 -516.58839 -516.58839 -4.4039251 -2.651059 -10.298725 -0.26199141 -516.58839 0 984100 -516.5884 -516.5884 0.77273228 1.003284 0.48769196 0.82722085 -516.5884 0 984200 -516.5884 -516.5884 -0.14798055 -0.16255573 -0.10590571 -0.1754802 -516.5884 0 984300 -516.5884 -516.5884 -0.0001020235 0.0034168676 -0.00028284472 -0.0034400934 -516.5884 0 984318 -516.5884 -516.5884 0.00040813279 -0.0023249512 0.0058407215 -0.002291372 -516.5884 0 Loop time of 0.166443 on 1 procs for 371 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 = -516.588337685 -516.588398354 -516.588398354 Force two-norm initial, final = 0.272357 5.55658e-06 Force max component initial, final = 0.229926 4.6423e-06 Final line search alpha, max atom move = 1 4.6423e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13229 | 0.13229 | 0.13229 | 0.0 | 79.48 Neigh | 0.0090699 | 0.0090699 | 0.0090699 | 0.0 | 5.45 Comm | 0.006335 | 0.006335 | 0.006335 | 0.0 | 3.81 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.14 Other | | 0.01846 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984318 -516.59196 -516.59196 -59.843375 -94.624055 -33.629185 -51.276886 -516.59196 0 984400 -516.59197 -516.59197 1.3116725 0.5155609 1.1611017 2.258355 -516.59197 0 984500 -516.59197 -516.59197 0.34076143 1.807993 -0.29080399 -0.49490469 -516.59197 0 984600 -516.59197 -516.59197 -0.021943598 -0.027061531 -0.036289967 -0.002479296 -516.59197 0 984700 -516.59197 -516.59197 0.00024304644 0.00020941163 0.00019250238 0.0003272253 -516.59197 0 984771 -516.59197 -516.59197 -1.1354748e-08 -1.8321551e-08 2.6813839e-08 -4.2556533e-08 -516.59197 0 Loop time of 0.194751 on 1 procs for 453 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 = -516.591962635 -516.591970513 -516.591970513 Force two-norm initial, final = 0.0904078 1.42043e-10 Force max component initial, final = 0.0752084 3.38235e-11 Final line search alpha, max atom move = 1 3.38235e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16358 | 0.16358 | 0.16358 | 0.0 | 83.99 Neigh | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.74 Comm | 0.0070162 | 0.0070162 | 0.0070162 | 0.0 | 3.60 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.03 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.17 Other | | 0.02233 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 984771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984771 -516.58665 -516.58665 86.593267 137.11322 49.289662 73.376918 -516.58665 0 984800 -516.58666 -516.58666 -0.64101109 -2.5987168 -1.1256478 1.8013313 -516.58666 0 984900 -516.58666 -516.58666 0.23226135 0.41450153 0.30902923 -0.026746723 -516.58666 0 985000 -516.58666 -516.58666 0.016210358 0.03845273 -0.0012414476 0.011419793 -516.58666 0 985100 -516.58666 -516.58666 0.0016660664 0.0025924058 0.0022794677 0.00012632564 -516.58666 0 985200 -516.58666 -516.58666 1.3725724e-08 1.0806849e-07 -1.9436913e-07 1.2747782e-07 -516.58666 0 985265 -516.58666 -516.58666 2.3431206e-08 2.8628314e-08 2.678846e-08 1.4876843e-08 -516.58666 0 Loop time of 0.209131 on 1 procs for 494 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 = -516.586647191 -516.586663253 -516.586663253 Force two-norm initial, final = 0.130772 5.23994e-11 Force max component initial, final = 0.108976 2.27536e-11 Final line search alpha, max atom move = 1 2.27536e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17587 | 0.17587 | 0.17587 | 0.0 | 84.10 Neigh | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.45 Comm | 0.0076165 | 0.0076165 | 0.0076165 | 0.0 | 3.64 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.03 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.19 Other | | 0.02425 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 985265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985265 -516.57179 -516.57179 187.87409 307.65193 121.36561 134.60471 -516.57179 0 985300 -516.57184 -516.57184 -13.717664 -48.071659 -7.2661267 14.184794 -516.57184 0 985400 -516.57185 -516.57185 0.099521884 0.090887639 0.077535568 0.13014244 -516.57185 0 985500 -516.57185 -516.57185 -0.16799834 -0.24390046 -0.14569672 -0.11439785 -516.57185 0 985600 -516.57185 -516.57185 0.0027052783 0.0014227127 0.0013501159 0.0053430063 -516.57185 0 985667 -516.57185 -516.57185 -0.00020227122 0.00082640109 -0.00011070333 -0.0013225114 -516.57185 0 Loop time of 0.181439 on 1 procs for 402 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 = -516.571788533 -516.571846665 -516.571846665 Force two-norm initial, final = 0.285447 1.30782e-06 Force max component initial, final = 0.244529 1.05127e-06 Final line search alpha, max atom move = 1 1.05127e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14895 | 0.14895 | 0.14895 | 0.0 | 82.10 Neigh | 0.0046222 | 0.0046222 | 0.0046222 | 0.0 | 2.55 Comm | 0.0068111 | 0.0068111 | 0.0068111 | 0.0 | 3.75 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.18 Other | | 0.02066 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985667 -516.55041 -516.55041 152.0874 322.35013 158.08629 -24.174237 -516.55041 0 985700 -516.55043 -516.55043 -0.083588513 0.052378825 -0.57062531 0.26748095 -516.55043 0 985800 -516.55043 -516.55043 0.028166781 0.050729956 0.022580955 0.011189432 -516.55043 0 985900 -516.55043 -516.55043 0.00022053485 0.00018390847 0.00015127618 0.0003264199 -516.55043 0 985906 -516.55043 -516.55043 7.4701089e-06 0.00020338948 -5.8573724e-05 -0.00012240543 -516.55043 0 Loop time of 0.103483 on 1 procs for 239 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 = -516.550411927 -516.550429076 -516.550429076 Force two-norm initial, final = 0.286206 2.12144e-07 Force max component initial, final = 0.256239 1.61673e-07 Final line search alpha, max atom move = 1 1.61673e-07 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086479 | 0.086479 | 0.086479 | 0.0 | 83.57 Neigh | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.95 Comm | 0.0038021 | 0.0038021 | 0.0038021 | 0.0 | 3.67 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.03 Modify | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.16 Other | | 0.01201 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 985906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985906 -516.529 -516.529 105.75219 350.69396 185.5898 -219.02721 -516.529 0 986000 -516.5292 -516.5292 -0.62761501 -6.728965 1.3509325 3.4951874 -516.5292 0 986100 -516.5292 -516.5292 -0.35987991 -0.30009061 -0.37471806 -0.40483107 -516.5292 0 986200 -516.5292 -516.5292 -0.46215578 -0.30222027 -0.79734388 -0.2869032 -516.5292 0 986300 -516.5292 -516.5292 0.04248759 0.022029561 0.10180625 0.0036269557 -516.5292 0 986400 -516.5292 -516.5292 0.0049750897 -0.0049954035 -0.0041935794 0.024114252 -516.5292 0 986458 -516.5292 -516.5292 -1.1958115e-05 -7.0227503e-05 0.0009090587 -0.00087470554 -516.5292 0 Loop time of 0.256129 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.528998026 -516.529196779 -516.529196779 Force two-norm initial, final = 0.364994 3.07449e-06 Force max component initial, final = 0.278791 7.22671e-07 Final line search alpha, max atom move = 1 7.22671e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2102 | 0.2102 | 0.2102 | 0.0 | 82.07 Neigh | 0.0072994 | 0.0072994 | 0.0072994 | 0.0 | 2.85 Comm | 0.0094717 | 0.0094717 | 0.0094717 | 0.0 | 3.70 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.16 Other | | 0.02867 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986458 -516.51453 -516.51453 72.590225 421.02842 209.39571 -412.65345 -516.51453 0 986500 -516.51519 -516.51519 -13.043821 -12.555351 -22.483378 -4.0927335 -516.51519 0 986600 -516.51524 -516.51524 -0.14187383 -0.22794564 -0.14080463 -0.056871227 -516.51524 0 986700 -516.51524 -516.51524 -0.22934693 -0.019530549 -0.45213975 -0.2163705 -516.51524 0 986800 -516.51524 -516.51524 -0.19772392 -0.30061389 -0.04599444 -0.24656343 -516.51524 0 986900 -516.51524 -516.51524 0.0040365583 -0.011676232 0.006102311 0.017683596 -516.51524 0 987000 -516.51524 -516.51524 -0.0035924476 -0.0014084025 0.0034748636 -0.012843804 -516.51524 0 987100 -516.51524 -516.51524 -0.0021641733 -0.0042776233 -0.0041238968 0.0019090001 -516.51524 0 987116 -516.51524 -516.51524 -0.028155138 -0.031861333 0.0038574721 -0.056461552 -516.51524 0 Loop time of 0.330696 on 1 procs for 658 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 = -516.514527632 -516.515236082 -516.515236082 Force two-norm initial, final = 0.508693 5.22529e-05 Force max component initial, final = 0.334714 4.48934e-05 Final line search alpha, max atom move = 1 4.48934e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26979 | 0.26979 | 0.26979 | 0.0 | 81.58 Neigh | 0.012557 | 0.012557 | 0.012557 | 0.0 | 3.80 Comm | 0.012026 | 0.012026 | 0.012026 | 0.0 | 3.64 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.16 Other | | 0.03567 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 987116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987116 -516.5142 -516.5142 59.280345 535.77226 236.40132 -594.33255 -516.5142 0 987200 -516.51576 -516.51576 -47.445112 -31.267541 -47.450968 -63.616828 -516.51576 0 987300 -516.51578 -516.51578 2.7855909 1.8935272 1.1009678 5.3622776 -516.51578 0 987400 -516.51578 -516.51578 -0.98316333 -3.0507399 -1.1723413 1.2735913 -516.51578 0 987500 -516.51578 -516.51578 0.0083568355 -0.0025733546 -0.027906821 0.055550683 -516.51578 0 987600 -516.51578 -516.51578 -0.011428881 -0.010025105 -0.016385866 -0.0078756733 -516.51578 0 987700 -516.51578 -516.51578 -0.00013820623 -0.00013169428 -0.00059567773 0.00031275333 -516.51578 0 987792 -516.51578 -516.51578 -1.7958768e-05 -1.6574425e-05 1.7527417e-05 -5.4829297e-05 -516.51578 0 Loop time of 0.351722 on 1 procs for 676 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.51419602 -516.515779521 -516.515779521 Force two-norm initial, final = 0.680585 8.33302e-08 Force max component initial, final = 0.472473 4.35956e-08 Final line search alpha, max atom move = 1 4.35956e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28558 | 0.28558 | 0.28558 | 0.0 | 81.20 Neigh | 0.013264 | 0.013264 | 0.013264 | 0.0 | 3.77 Comm | 0.012885 | 0.012885 | 0.012885 | 0.0 | 3.66 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.15 Other | | 0.03936 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 987792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987792 -516.53383 -516.53383 24.326637 612.39654 243.83378 -783.25041 -516.53383 0 987800 -516.53561 -516.53561 286.41363 222.78979 301.83674 334.61437 -516.53561 0 987900 -516.53656 -516.53656 15.621081 15.25194 -1.6055396 33.216842 -516.53656 0 988000 -516.53657 -516.53657 -2.8623315 -3.4130281 -0.92579356 -4.2481729 -516.53657 0 988100 -516.53657 -516.53657 -0.13700257 0.62317224 -0.74634568 -0.28783425 -516.53657 0 988200 -516.53657 -516.53657 -0.0080703431 -0.047029836 -0.013657308 0.036476115 -516.53657 0 988270 -516.53657 -516.53657 -5.3606217e-05 -5.7183461e-05 -0.00040249318 0.00029885799 -516.53657 0 Loop time of 0.265376 on 1 procs for 478 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 = -516.533834708 -516.536566077 -516.536566077 Force two-norm initial, final = 0.838035 6.52961e-07 Force max component initial, final = 0.622597 3.19876e-07 Final line search alpha, max atom move = 1 3.19876e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20469 | 0.20469 | 0.20469 | 0.0 | 77.13 Neigh | 0.021495 | 0.021495 | 0.021495 | 0.0 | 8.10 Comm | 0.010364 | 0.010364 | 0.010364 | 0.0 | 3.91 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.15 Other | | 0.02835 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988270 -516.57095 -516.57095 130.78162 830.25802 252.21314 -690.12631 -516.57095 0 988300 -516.57288 -516.57288 74.218678 121.28809 51.667237 49.700709 -516.57288 0 988400 -516.57308 -516.57308 -1.9261174 -0.94779988 -2.5645963 -2.2659561 -516.57308 0 988500 -516.57308 -516.57308 0.33521401 0.16364531 0.22758069 0.61441603 -516.57308 0 988600 -516.57308 -516.57308 -0.077173487 -0.072115711 -0.11373165 -0.045673101 -516.57308 0 988700 -516.57308 -516.57308 0.01655027 -0.012831826 0.025187568 0.037295068 -516.57308 0 988800 -516.57308 -516.57308 -2.6167263e-05 -4.4492693e-05 -2.023187e-05 -1.3777225e-05 -516.57308 0 988900 -516.57308 -516.57308 4.4967333e-06 1.3925811e-05 1.2265882e-06 -1.6621996e-06 -516.57308 0 989000 -516.57308 -516.57308 -3.7556103e-07 -6.1554356e-07 -2.8424129e-07 -2.2689825e-07 -516.57308 0 989068 -516.57308 -516.57308 8.6165408e-09 2.0942484e-09 7.0845907e-09 1.6670783e-08 -516.57308 0 Loop time of 0.416591 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.570954652 -516.573081056 -516.573081056 Force two-norm initial, final = 0.899053 1.71591e-11 Force max component initial, final = 0.65987 1.32535e-11 Final line search alpha, max atom move = 1 1.32535e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33664 | 0.33664 | 0.33664 | 0.0 | 80.81 Neigh | 0.018101 | 0.018101 | 0.018101 | 0.0 | 4.35 Comm | 0.015235 | 0.015235 | 0.015235 | 0.0 | 3.66 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.17 Other | | 0.04578 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 989068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989068 -516.61233 -516.61233 223.489 1047.4296 231.4869 -608.44946 -516.61233 0 989100 -516.61394 -516.61394 1.8874012 -13.781564 2.7809611 16.662807 -516.61394 0 989200 -516.61408 -516.61408 15.203504 10.799944 23.290552 11.520016 -516.61408 0 989300 -516.61409 -516.61409 -0.6744106 0.52567729 -1.4462039 -1.1027052 -516.61409 0 989400 -516.61409 -516.61409 -0.42716684 -0.80361225 -0.7934467 0.31555842 -516.61409 0 989500 -516.61409 -516.61409 -0.04006306 0.072592152 -0.025465377 -0.16731595 -516.61409 0 989600 -516.61409 -516.61409 0.020516763 -0.0023293696 0.14871901 -0.084839351 -516.61409 0 989700 -516.61409 -516.61409 0.13065744 0.13219161 -0.065681011 0.32546173 -516.61409 0 989760 -516.61409 -516.61409 0.069160275 0.064641244 0.065274256 0.077565326 -516.61409 0 Loop time of 0.341179 on 1 procs for 692 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.612332995 -516.614086369 -516.614086369 Force two-norm initial, final = 0.992868 0.000115527 Force max component initial, final = 0.832437 6.16662e-05 Final line search alpha, max atom move = 1 6.16662e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26771 | 0.26771 | 0.26771 | 0.0 | 78.47 Neigh | 0.021764 | 0.021764 | 0.021764 | 0.0 | 6.38 Comm | 0.013277 | 0.013277 | 0.013277 | 0.0 | 3.89 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.16 Other | | 0.03778 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 989760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989760 -516.65422 -516.65422 92.150957 777.20846 185.61292 -686.36851 -516.65422 0 989800 -516.65627 -516.65627 -21.856048 -56.73824 -48.698281 39.868378 -516.65627 0 989900 -516.65643 -516.65643 -3.2110294 -0.020766899 -6.7000253 -2.9122961 -516.65643 0 990000 -516.65643 -516.65643 1.3561434 2.7729439 1.659717 -0.36423086 -516.65643 0 990100 -516.65643 -516.65643 0.48733222 0.56835633 1.2882606 -0.39462028 -516.65643 0 990200 -516.65643 -516.65643 -0.013319668 -0.016238616 -0.012222198 -0.011498189 -516.65643 0 990295 -516.65643 -516.65643 3.7579687e-05 0.00016721829 -0.00034492551 0.00029044628 -516.65643 0 Loop time of 0.308805 on 1 procs for 535 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.654217397 -516.656432114 -516.656432114 Force two-norm initial, final = 0.856061 5.71143e-07 Force max component initial, final = 0.617698 2.74114e-07 Final line search alpha, max atom move = 1 2.74114e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24768 | 0.24768 | 0.24768 | 0.0 | 80.21 Neigh | 0.018345 | 0.018345 | 0.018345 | 0.0 | 5.94 Comm | 0.011102 | 0.011102 | 0.011102 | 0.0 | 3.60 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.15 Other | | 0.03113 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990295 -516.69934 -516.69934 -116.19004 389.21848 79.111077 -816.89969 -516.69934 0 990300 -516.70113 -516.70113 -259.70641 84.337247 -52.123623 -811.33285 -516.70113 0 990400 -516.70245 -516.70245 -20.794953 -35.095814 0.29789947 -27.586945 -516.70245 0 990500 -516.70247 -516.70247 -2.262847 0.75397695 -6.0878188 -1.4546991 -516.70247 0 990600 -516.70247 -516.70247 -0.26285705 0.022888435 -0.68226924 -0.12919036 -516.70247 0 990700 -516.70247 -516.70247 -0.067210337 -0.052228675 -0.036356077 -0.11304626 -516.70247 0 990800 -516.70247 -516.70247 -0.021596685 -0.016375697 -0.02064256 -0.027771799 -516.70247 0 990900 -516.70247 -516.70247 -0.00034486105 -0.00050781007 -0.00057034837 4.3575277e-05 -516.70247 0 990903 -516.70247 -516.70247 0.00044637552 0.00054624615 0.00050889124 0.00028398916 -516.70247 0 Loop time of 0.301067 on 1 procs for 608 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 = -516.699341312 -516.702473681 -516.702473681 Force two-norm initial, final = 0.752518 7.00137e-07 Force max component initial, final = 0.649198 4.33946e-07 Final line search alpha, max atom move = 1 4.33946e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23113 | 0.23113 | 0.23113 | 0.0 | 76.77 Neigh | 0.020629 | 0.020629 | 0.020629 | 0.0 | 6.85 Comm | 0.012579 | 0.012579 | 0.012579 | 0.0 | 4.18 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.04 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.16 Other | | 0.03611 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 990903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990903 -516.74812 -516.74812 -417.29688 -196.42291 -31.850309 -1023.6174 -516.74812 0 991000 -516.75296 -516.75296 1.1397721 -12.748899 3.8248835 12.343332 -516.75296 0 991100 -516.75298 -516.75298 -1.2130533 -0.80277293 -0.860958 -1.9754288 -516.75298 0 991200 -516.75298 -516.75298 -0.073614313 0.23953821 -1.323878 0.86349681 -516.75298 0 991300 -516.75298 -516.75298 -0.1295716 -0.49754564 0.0018449332 0.10698591 -516.75298 0 991400 -516.75298 -516.75298 -0.043713002 -0.017417863 -0.069761999 -0.043959144 -516.75298 0 991500 -516.75298 -516.75298 -0.0050976623 0.0047845771 -0.0099815558 -0.010096008 -516.75298 0 991600 -516.75298 -516.75298 -0.0096313016 -0.02488264 0.013579949 -0.017591214 -516.75298 0 991700 -516.75298 -516.75298 -7.8691789e-06 -1.3050288e-05 -1.1175488e-05 6.1823931e-07 -516.75298 0 991778 -516.75298 -516.75298 -2.1733114e-07 -1.0885097e-07 -2.9451898e-07 -2.4862347e-07 -516.75298 0 Loop time of 0.40501 on 1 procs for 875 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 = -516.748124233 -516.752980294 -516.752980294 Force two-norm initial, final = 0.870001 3.18716e-10 Force max component initial, final = 0.813303 2.33905e-10 Final line search alpha, max atom move = 1 2.33905e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31876 | 0.31876 | 0.31876 | 0.0 | 78.70 Neigh | 0.020244 | 0.020244 | 0.020244 | 0.0 | 5.00 Comm | 0.016543 | 0.016543 | 0.016543 | 0.0 | 4.08 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.20 Other | | 0.0485 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 991778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991778 -516.80126 -516.80126 -672.69698 -718.89426 -115.68797 -1183.5087 -516.80126 0 991800 -516.8065 -516.8065 -45.82674 -71.203497 -33.319763 -32.95696 -516.8065 0 991900 -516.80736 -516.80736 -1.7861022 1.8286002 -3.5096419 -3.677265 -516.80736 0 992000 -516.80738 -516.80738 0.98844058 0.14577125 1.6278716 1.1916789 -516.80738 0 992100 -516.80738 -516.80738 0.31618352 -0.012918914 0.14855269 0.81291678 -516.80738 0 992200 -516.80738 -516.80738 -0.013193096 0.073618534 -0.035158671 -0.078039151 -516.80738 0 992300 -516.80738 -516.80738 -0.0074558373 -0.058497735 -0.013469347 0.04959957 -516.80738 0 992339 -516.80738 -516.80738 0.018481511 -0.049983693 0.022393491 0.083034736 -516.80738 0 Loop time of 0.279527 on 1 procs for 561 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 = -516.801257891 -516.807377866 -516.807377866 Force two-norm initial, final = 1.14482 8.26175e-05 Force max component initial, final = 0.939954 6.5937e-05 Final line search alpha, max atom move = 1 6.5937e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21612 | 0.21612 | 0.21612 | 0.0 | 77.31 Neigh | 0.019528 | 0.019528 | 0.019528 | 0.0 | 6.99 Comm | 0.011429 | 0.011429 | 0.011429 | 0.0 | 4.09 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.17 Other | | 0.03189 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 992339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992339 -516.85322 -516.85322 -512.82904 -638.7866 -14.308267 -885.39226 -516.85322 0 992400 -516.85605 -516.85605 12.717475 -5.8381511 -43.933098 87.923673 -516.85605 0 992500 -516.85614 -516.85614 -0.56165074 -0.44614407 -0.90224314 -0.33656501 -516.85614 0 992600 -516.85614 -516.85614 1.7293829 1.1266608 2.4910963 1.5703917 -516.85614 0 992643 -516.85614 -516.85614 -0.0067144146 0.042312343 -0.071309598 0.0088540111 -516.85614 0 Loop time of 0.165133 on 1 procs for 304 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 = -516.853219129 -516.856138339 -516.856138339 Force two-norm initial, final = 0.894642 7.34138e-05 Force max component initial, final = 0.702805 5.65797e-05 Final line search alpha, max atom move = 1 5.65797e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11767 | 0.11767 | 0.11767 | 0.0 | 71.26 Neigh | 0.022474 | 0.022474 | 0.022474 | 0.0 | 13.61 Comm | 0.0073059 | 0.0073059 | 0.0073059 | 0.0 | 4.42 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.16 Other | | 0.01737 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992643 -516.88347 -516.88347 -278.21808 -499.25769 162.47087 -497.86742 -516.88347 0 992700 -516.88422 -516.88422 0.098638172 -1.2462667 -20.919916 22.462097 -516.88422 0 992800 -516.88426 -516.88426 -0.56862166 -0.38907732 -0.32124026 -0.9955474 -516.88426 0 992900 -516.88426 -516.88426 0.31997666 0.79124344 0.61637439 -0.44768785 -516.88426 0 993000 -516.88426 -516.88426 0.011103892 0.0068800543 0.0041597038 0.022271917 -516.88426 0 993100 -516.88426 -516.88426 -1.2108395e-07 0.00024086161 -0.00026913071 2.7905845e-05 -516.88426 0 993200 -516.88426 -516.88426 4.5537726e-07 -6.9564079e-09 5.1160134e-07 8.6148684e-07 -516.88426 0 993255 -516.88426 -516.88426 -1.8577452e-08 -3.4810517e-08 -2.3112339e-08 2.1904999e-09 -516.88426 0 Loop time of 0.297524 on 1 procs for 612 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 = -516.883465311 -516.884259915 -516.884259915 Force two-norm initial, final = 0.585547 3.9461e-11 Force max component initial, final = 0.396157 2.76213e-11 Final line search alpha, max atom move = 1 2.76213e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24132 | 0.24132 | 0.24132 | 0.0 | 81.11 Neigh | 0.011582 | 0.011582 | 0.011582 | 0.0 | 3.89 Comm | 0.011009 | 0.011009 | 0.011009 | 0.0 | 3.70 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.03 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.16 Other | | 0.03305 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 993255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993255 -516.88102 -516.88102 -248.7437 -717.17483 219.87537 -248.93163 -516.88102 0 993300 -516.88124 -516.88124 2.8108381 -10.652778 5.8096802 13.275611 -516.88124 0 993400 -516.88125 -516.88125 0.051935362 0.23003187 -0.067069681 -0.0071560998 -516.88125 0 993500 -516.88125 -516.88125 -0.32385887 0.13589539 -0.14691609 -0.96055592 -516.88125 0 993600 -516.88125 -516.88125 0.05118297 0.038028958 0.07016627 0.045353682 -516.88125 0 993700 -516.88125 -516.88125 1.5175386e-05 0.00052180536 -0.00014721749 -0.00032906171 -516.88125 0 993800 -516.88125 -516.88125 2.0710023e-05 -0.00067251363 0.00057678271 0.000157861 -516.88125 0 993900 -516.88125 -516.88125 2.1196622e-05 -5.7277993e-05 5.0113153e-05 7.0754707e-05 -516.88125 0 993919 -516.88125 -516.88125 5.7630562e-05 0.00014785297 -0.00012578532 0.00015082403 -516.88125 0 Loop time of 0.321884 on 1 procs for 664 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 = -516.881019733 -516.881252893 -516.881252893 Force two-norm initial, final = 0.628827 2.04232e-07 Force max component initial, final = 0.56897 1.19644e-07 Final line search alpha, max atom move = 1 1.19644e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26898 | 0.26898 | 0.26898 | 0.0 | 83.56 Neigh | 0.0048513 | 0.0048513 | 0.0048513 | 0.0 | 1.51 Comm | 0.011349 | 0.011349 | 0.011349 | 0.0 | 3.53 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.04 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.17 Other | | 0.03605 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 993919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993919 -516.84662 -516.84662 -150.73648 -733.89762 239.42252 42.265643 -516.84662 0 994000 -516.84675 -516.84675 2.5483987 1.3670094 2.3396285 3.9385581 -516.84675 0 994100 -516.84675 -516.84675 0.094690323 0.28455414 -0.19048552 0.19000235 -516.84675 0 994200 -516.84675 -516.84675 0.040163879 0.09509089 -0.069893255 0.095294001 -516.84675 0 994300 -516.84675 -516.84675 4.2890503e-06 -1.4607095e-05 -1.9168292e-05 4.6642537e-05 -516.84675 0 994400 -516.84675 -516.84675 -2.488869e-07 4.4992965e-07 -4.5698138e-07 -7.3960897e-07 -516.84675 0 994500 -516.84675 -516.84675 -9.5097114e-09 -8.4725886e-09 -3.6392324e-08 1.6335778e-08 -516.84675 0 994525 -516.84675 -516.84675 1.7853353e-08 1.7489945e-08 1.0375275e-08 2.5694839e-08 -516.84675 0 Loop time of 0.365282 on 1 procs for 606 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.846619934 -516.84675405 -516.84675405 Force two-norm initial, final = 0.613963 2.60673e-11 Force max component initial, final = 0.582153 2.03796e-11 Final line search alpha, max atom move = 1 2.03796e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31876 | 0.31876 | 0.31876 | 0.0 | 87.26 Neigh | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.39 Comm | 0.01037 | 0.01037 | 0.01037 | 0.0 | 2.84 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.13 Other | | 0.03414 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 994525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994525 -516.79051 -516.79051 47.716991 -499.00223 252.83411 389.3191 -516.79051 0 994600 -516.79125 -516.79125 -3.6677973 -16.407496 1.6142073 3.7898971 -516.79125 0 994700 -516.79126 -516.79126 -0.30817601 0.63307802 -0.29797373 -1.2596323 -516.79126 0 994800 -516.79126 -516.79126 -0.41778508 -0.71049627 -1.1169579 0.5740989 -516.79126 0 994900 -516.79126 -516.79126 0.38103118 0.72047256 0.19280201 0.22981896 -516.79126 0 995000 -516.79126 -516.79126 0.0071696864 0.0057744148 0.0071241645 0.0086104799 -516.79126 0 995100 -516.79126 -516.79126 2.4782537e-05 -0.00039477107 -1.3502521e-05 0.0004826212 -516.79126 0 995200 -516.79126 -516.79126 1.408692e-06 1.5390938e-05 -3.5980351e-06 -7.5668271e-06 -516.79126 0 995300 -516.79126 -516.79126 2.9188533e-08 5.4086287e-08 1.0817606e-08 2.2661707e-08 -516.79126 0 995345 -516.79126 -516.79126 2.8645872e-11 7.121217e-09 -3.498464e-09 -3.5368154e-09 -516.79126 0 Loop time of 0.488558 on 1 procs for 820 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.790514391 -516.791264935 -516.791264935 Force two-norm initial, final = 0.552555 9.55454e-12 Force max component initial, final = 0.395799 5.65013e-12 Final line search alpha, max atom move = 1 5.65013e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38273 | 0.38273 | 0.38273 | 0.0 | 78.34 Neigh | 0.019127 | 0.019127 | 0.019127 | 0.0 | 3.91 Comm | 0.017741 | 0.017741 | 0.017741 | 0.0 | 3.63 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.14 Other | | 0.06813 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 995345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995345 -516.72448 -516.72448 141.00163 -393.19235 190.737 625.46023 -516.72448 0 995400 -516.72607 -516.72607 26.000792 53.386038 4.6566147 19.959724 -516.72607 0 995500 -516.72617 -516.72617 -2.99176 -10.196907 4.1134894 -2.8918624 -516.72617 0 995600 -516.72617 -516.72617 0.73116052 -0.94422859 0.95303244 2.1846777 -516.72617 0 995700 -516.72617 -516.72617 0.038216013 0.18701525 -0.11931441 0.046947198 -516.72617 0 995800 -516.72617 -516.72617 0.1334157 0.1802336 0.03446925 0.18554424 -516.72617 0 995900 -516.72617 -516.72617 0.014159354 0.0046761824 0.023867213 0.013934665 -516.72617 0 996000 -516.72617 -516.72617 0.00016947848 0.00029858058 -8.0856543e-05 0.00029071141 -516.72617 0 996100 -516.72617 -516.72617 2.3450903e-05 1.1240212e-05 1.3060419e-05 4.6052077e-05 -516.72617 0 996149 -516.72617 -516.72617 -1.0823628e-08 -4.5562865e-10 -6.4839587e-09 -2.5531297e-08 -516.72617 0 Loop time of 0.407637 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 = -516.724477124 -516.72617148 -516.72617148 Force two-norm initial, final = 0.628396 2.5976e-11 Force max component initial, final = 0.496143 2.02511e-11 Final line search alpha, max atom move = 1 2.02511e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32277 | 0.32277 | 0.32277 | 0.0 | 79.18 Neigh | 0.020611 | 0.020611 | 0.020611 | 0.0 | 5.06 Comm | 0.016159 | 0.016159 | 0.016159 | 0.0 | 3.96 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.16 Other | | 0.04731 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 996149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996149 -516.66014 -516.66014 238.04843 -205.19878 113.06836 806.27571 -516.66014 0 996200 -516.66284 -516.66284 -49.666326 -80.734465 -35.045893 -33.21862 -516.66284 0 996287 -516.66306 -516.66306 1.4696317 1.1511047 0.62782628 2.6299642 -516.66306 0 Loop time of 0.096796 on 1 procs for 138 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.660143082 -516.663055025 -516.663055025 Force two-norm initial, final = 0.700184 0.00330576 Force max component initial, final = 0.639686 0.00208648 Final line search alpha, max atom move = 0.000976562 2.03758e-06 Iterations, force evaluations = 138 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059463 | 0.059463 | 0.059463 | 0.0 | 61.43 Neigh | 0.023038 | 0.023038 | 0.023038 | 0.0 | 23.80 Comm | 0.0048907 | 0.0048907 | 0.0048907 | 0.0 | 5.05 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.14 Other | | 0.009256 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 996287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996287 -516.61084 -516.61084 366.28642 78.514732 31.052011 989.29252 -516.61084 0 996300 -516.61433 -516.61433 -118.45645 -108.80255 -81.815989 -164.75081 -516.61433 0 996400 -516.61571 -516.61571 -13.753138 12.302117 -11.832024 -41.729507 -516.61571 0 996500 -516.61576 -516.61576 -0.80574223 -3.5666582 -3.8395626 4.9889941 -516.61576 0 996600 -516.61576 -516.61576 -2.1413786 -4.0713007 -1.1833571 -1.169478 -516.61576 0 996700 -516.61576 -516.61576 -0.046847359 -0.13735471 -0.05310831 0.049920947 -516.61576 0 996800 -516.61576 -516.61576 -0.0011469819 -0.0012501042 -0.0014421213 -0.00074872026 -516.61576 0 996900 -516.61576 -516.61576 -3.9696175e-06 -4.1653953e-06 -4.6653947e-06 -3.0780625e-06 -516.61576 0 996966 -516.61576 -516.61576 -5.7265856e-08 -5.8837852e-08 -6.5623138e-08 -4.7336577e-08 -516.61576 0 Loop time of 0.335352 on 1 procs for 679 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 = -516.610839059 -516.615756856 -516.615756856 Force two-norm initial, final = 0.829912 1.03586e-10 Force max component initial, final = 0.785112 5.2105e-11 Final line search alpha, max atom move = 1 5.2105e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26068 | 0.26068 | 0.26068 | 0.0 | 77.73 Neigh | 0.022854 | 0.022854 | 0.022854 | 0.0 | 6.82 Comm | 0.013517 | 0.013517 | 0.013517 | 0.0 | 4.03 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.16 Other | | 0.03766 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 996966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996966 -516.59176 -516.59176 467.92379 384.03626 -36.935581 1056.6707 -516.59176 0 997000 -516.59661 -516.59661 31.504534 -5.0252206 111.82735 -12.28853 -516.59661 0 997100 -516.59711 -516.59711 0.34324858 11.965063 -12.298479 1.3631616 -516.59711 0 997200 -516.59711 -516.59711 2.7342382 2.1042023 8.9518796 -2.8533672 -516.59711 0 997300 -516.59711 -516.59711 0.082370483 0.13996036 0.16239234 -0.055241251 -516.59711 0 997400 -516.59711 -516.59711 -0.0012681668 -0.0010178747 -0.0016912994 -0.0010953261 -516.59711 0 997419 -516.59711 -516.59711 0.0052164494 0.0081014913 0.0059613394 0.0015865175 -516.59711 0 Loop time of 0.261174 on 1 procs for 453 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.591762482 -516.597112298 -516.597112298 Force two-norm initial, final = 0.934668 8.76544e-06 Force max component initial, final = 0.838967 6.43456e-06 Final line search alpha, max atom move = 1 6.43456e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20012 | 0.20012 | 0.20012 | 0.0 | 76.62 Neigh | 0.02283 | 0.02283 | 0.02283 | 0.0 | 8.74 Comm | 0.010164 | 0.010164 | 0.010164 | 0.0 | 3.89 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.15 Other | | 0.02759 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 997419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997419 -516.596 -516.596 362.66624 396.21062 -45.108295 736.89638 -516.596 0 997500 -516.59831 -516.59831 -50.557923 -68.809041 -40.183053 -42.681675 -516.59831 0 997600 -516.59835 -516.59835 -0.15854023 0.65551846 -0.33435917 -0.79677998 -516.59835 0 997700 -516.59835 -516.59835 0.7365149 0.044845114 1.0400268 1.1246728 -516.59835 0 997800 -516.59835 -516.59835 0.052559825 0.15529585 0.013174371 -0.01079075 -516.59835 0 997900 -516.59835 -516.59835 0.00085772381 0.0023192269 0.0040626393 -0.0038086948 -516.59835 0 997951 -516.59835 -516.59835 -8.0434379e-05 -0.00057096294 -0.00014381924 0.00047347905 -516.59835 0 Loop time of 0.266219 on 1 procs for 532 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 = -516.595995015 -516.598345891 -516.598345891 Force two-norm initial, final = 0.692119 7.52464e-07 Force max component initial, final = 0.585371 4.53644e-07 Final line search alpha, max atom move = 1 4.53644e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21109 | 0.21109 | 0.21109 | 0.0 | 79.29 Neigh | 0.014843 | 0.014843 | 0.014843 | 0.0 | 5.58 Comm | 0.010198 | 0.010198 | 0.010198 | 0.0 | 3.83 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.17 Other | | 0.02958 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 997951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997951 -516.60274 -516.60274 253.68816 320.0601 -4.3223921 445.32677 -516.60274 0 998000 -516.60349 -516.60349 -3.7814321 -22.064103 6.2527831 4.4670239 -516.60349 0 998100 -516.60355 -516.60355 1.1595308 1.2303591 0.71599526 1.5322381 -516.60355 0 998200 -516.60355 -516.60355 0.04096506 -0.20931935 0.17096973 0.1612448 -516.60355 0 998300 -516.60355 -516.60355 -0.056334979 0.014014421 -0.10798433 -0.075035033 -516.60355 0 998400 -516.60355 -516.60355 0.0014496894 0.0019256954 0.0021089916 0.0003143814 -516.60355 0 998443 -516.60355 -516.60355 -0.0061821234 -0.010647523 -0.0031944521 -0.0047043951 -516.60355 0 Loop time of 0.282428 on 1 procs for 492 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 = -516.602735937 -516.603552045 -516.603552045 Force two-norm initial, final = 0.450387 9.61138e-06 Force max component initial, final = 0.353871 8.46171e-06 Final line search alpha, max atom move = 1 8.46171e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22056 | 0.22056 | 0.22056 | 0.0 | 78.09 Neigh | 0.01821 | 0.01821 | 0.01821 | 0.0 | 6.45 Comm | 0.011285 | 0.011285 | 0.011285 | 0.0 | 4.00 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.18 Other | | 0.03179 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 998443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998443 -516.60281 -516.60281 -32.456673 -41.969284 -0.82384784 -54.576886 -516.60281 0 998500 -516.60282 -516.60282 -0.17897932 0.461654 -0.079302857 -0.91928911 -516.60282 0 998600 -516.60282 -516.60282 -0.038611907 0.0075231965 -0.042293064 -0.081065854 -516.60282 0 998700 -516.60282 -516.60282 -0.0041553247 -0.044885828 0.021010333 0.011409521 -516.60282 0 998747 -516.60282 -516.60282 0.015080729 0.029288446 0.0042154609 0.01173828 -516.60282 0 Loop time of 0.166741 on 1 procs for 304 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 = -516.602811581 -516.602823963 -516.602823963 Force two-norm initial, final = 0.056454 2.85852e-05 Force max component initial, final = 0.0433772 2.32779e-05 Final line search alpha, max atom move = 1 2.32779e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13846 | 0.13846 | 0.13846 | 0.0 | 83.04 Neigh | 0.0016401 | 0.0016401 | 0.0016401 | 0.0 | 0.98 Comm | 0.006068 | 0.006068 | 0.006068 | 0.0 | 3.64 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.18 Other | | 0.02023 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998747 -516.59629 -516.59629 -247.27862 -317.57311 34.843166 -459.10592 -516.59629 0 998800 -516.59722 -516.59722 15.337047 16.124553 12.807508 17.079078 -516.59722 0 998900 -516.59725 -516.59725 1.652635 6.9083734 1.3356082 -3.2860765 -516.59725 0 999000 -516.59725 -516.59725 -0.072197688 -0.18275017 0.53350506 -0.56734796 -516.59725 0 999100 -516.59725 -516.59725 0.13708065 -0.20906609 0.083000608 0.53730743 -516.59725 0 999200 -516.59725 -516.59725 -0.054412121 -0.042517246 -0.0013267963 -0.11939232 -516.59725 0 999300 -516.59725 -516.59725 -0.0072599543 -0.010528245 -0.0060646161 -0.005187002 -516.59725 0 999400 -516.59725 -516.59725 -0.0044252184 -0.0013344482 -0.001729252 -0.010211955 -516.59725 0 999500 -516.59725 -516.59725 -0.00011426304 0.0057941367 -0.0037824311 -0.0023544947 -516.59725 0 999545 -516.59725 -516.59725 2.0829077e-05 2.0798979e-05 2.3979262e-05 1.770899e-05 -516.59725 0 Loop time of 0.394484 on 1 procs for 798 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 = -516.59628661 -516.59725078 -516.59725078 Force two-norm initial, final = 0.459959 3.92499e-08 Force max component initial, final = 0.364884 1.90527e-08 Final line search alpha, max atom move = 1 1.90527e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31634 | 0.31634 | 0.31634 | 0.0 | 80.19 Neigh | 0.017196 | 0.017196 | 0.017196 | 0.0 | 4.36 Comm | 0.015182 | 0.015182 | 0.015182 | 0.0 | 3.85 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.16 Other | | 0.04499 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 999545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999545 -516.59608 -516.59608 -284.39645 -307.76879 82.948187 -628.36874 -516.59608 0 999600 -516.59806 -516.59806 -13.780085 16.369455 -56.88244 -0.82727 -516.59806 0 999700 -516.59815 -516.59815 3.3813732 6.7778199 1.5291376 1.8371622 -516.59815 0 999800 -516.59815 -516.59815 -0.43290951 -0.28963989 0.12157711 -1.1306658 -516.59815 0 999900 -516.59815 -516.59815 0.0051889392 0.0042705381 0.0050255622 0.0062707173 -516.59815 0 1000000 -516.59815 -516.59815 0.00074475276 0.00062811019 0.0007240598 0.00088208831 -516.59815 0 1000084 -516.59815 -516.59815 -9.557157e-09 -5.7044252e-09 -1.316969e-07 1.0872986e-07 -516.59815 0 Loop time of 0.253884 on 1 procs for 539 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 = -516.596083143 -516.598151598 -516.598151598 Force two-norm initial, final = 0.585007 8.20865e-10 Force max component initial, final = 0.499299 2.00443e-10 Final line search alpha, max atom move = 1 2.00443e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20068 | 0.20068 | 0.20068 | 0.0 | 79.04 Neigh | 0.01457 | 0.01457 | 0.01457 | 0.0 | 5.74 Comm | 0.0099206 | 0.0099206 | 0.0099206 | 0.0 | 3.91 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.16 Other | | 0.02822 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1000084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000084 -516.61594 -516.61594 -392.28244 -315.85167 44.583003 -905.57865 -516.61594 0 1000100 -516.61975 -516.61975 -45.377901 8.3927843 -35.525009 -109.00148 -516.61975 0 1000200 -516.62032 -516.62032 -18.604739 -9.4069396 -29.971946 -16.435333 -516.62032 0 1000300 -516.62033 -516.62033 -0.71631928 -1.0669544 3.1872998 -4.2693033 -516.62033 0 1000400 -516.62033 -516.62033 0.095014561 -0.012691743 0.020595697 0.27713973 -516.62033 0 1000500 -516.62033 -516.62033 -0.22775549 -0.34775532 -0.11170398 -0.22380717 -516.62033 0 1000600 -516.62033 -516.62033 -0.051167322 0.074418221 -0.054954943 -0.17296524 -516.62033 0 1000700 -516.62033 -516.62033 -0.083031372 -0.0074978909 -0.11022947 -0.13136675 -516.62033 0 1000800 -516.62033 -516.62033 0.056713443 0.051643705 0.079320387 0.039176236 -516.62033 0 1000900 -516.62033 -516.62033 0.00027474507 0.0015437713 0.00069405229 -0.0014135884 -516.62033 0 1001000 -516.62033 -516.62033 -1.7064131e-05 7.0011341e-06 -6.6618567e-05 8.4250398e-06 -516.62033 0 1001005 -516.62033 -516.62033 -9.8594983e-06 -4.528942e-06 -1.7320595e-05 -7.7289581e-06 -516.62033 0 Loop time of 0.437681 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 = -516.615940819 -516.620334834 -516.620334834 Force two-norm initial, final = 0.802191 1.72885e-08 Force max component initial, final = 0.719348 1.37518e-08 Final line search alpha, max atom move = 1 1.37518e-08 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34806 | 0.34806 | 0.34806 | 0.0 | 79.52 Neigh | 0.017881 | 0.017881 | 0.017881 | 0.0 | 4.09 Comm | 0.016855 | 0.016855 | 0.016855 | 0.0 | 3.85 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.04 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.17 Other | | 0.05399 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1001005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001005 -516.6641 -516.6641 -347.74522 -109.35949 -38.785444 -895.09073 -516.6641 0 1001100 -516.66793 -516.66793 -31.432747 -59.483105 -6.2598477 -28.555289 -516.66793 0 1001200 -516.66796 -516.66796 3.4154156 9.6337975 -0.55632983 1.1687792 -516.66796 0 1001300 -516.66796 -516.66796 -0.26289266 0.61605056 -0.92368572 -0.48104281 -516.66796 0 1001400 -516.66796 -516.66796 -0.0090411123 -0.0054376027 -0.02414661 0.002460876 -516.66796 0 1001500 -516.66796 -516.66796 -0.0012663707 -0.00010597615 -8.7288907e-05 -0.0036058471 -516.66796 0 1001600 -516.66796 -516.66796 3.6995472e-07 -4.7332342e-07 -4.8682379e-07 2.0700114e-06 -516.66796 0 1001700 -516.66796 -516.66796 2.7312647e-08 2.4338316e-08 6.9892639e-08 -1.2293015e-08 -516.66796 0 1001713 -516.66796 -516.66796 -4.8977602e-09 -6.7931015e-09 -1.5154754e-08 7.2545748e-09 -516.66796 0 Loop time of 0.324964 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.664099181 -516.667958385 -516.667958385 Force two-norm initial, final = 0.759953 1.74109e-11 Force max component initial, final = 0.710714 1.20288e-11 Final line search alpha, max atom move = 1 1.20288e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25663 | 0.25663 | 0.25663 | 0.0 | 78.97 Neigh | 0.018391 | 0.018391 | 0.018391 | 0.0 | 5.66 Comm | 0.013007 | 0.013007 | 0.013007 | 0.0 | 4.00 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.17 Other | | 0.03629 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1001713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001713 -516.72587 -516.72587 -229.15587 170.56262 -117.58171 -740.4485 -516.72587 0 1001800 -516.72831 -516.72831 -7.9274156 7.2767607 -20.686531 -10.372476 -516.72831 0 1001900 -516.72833 -516.72833 6.9579379 10.173866 9.6326023 1.0673458 -516.72833 0 1002000 -516.72833 -516.72833 0.2469527 0.95568035 -0.42237639 0.20755414 -516.72833 0 1002100 -516.72833 -516.72833 0.00076416904 -0.010855833 0.0061474859 0.0070008537 -516.72833 0 1002200 -516.72833 -516.72833 -0.0048682889 -0.0055723744 -0.0051690094 -0.0038634829 -516.72833 0 1002300 -516.72833 -516.72833 -1.9851903e-06 1.2002158e-05 -2.284147e-05 4.8837404e-06 -516.72833 0 1002400 -516.72833 -516.72833 -8.2005642e-07 -8.0340828e-06 6.0806016e-06 -5.0668803e-07 -516.72833 0 1002500 -516.72833 -516.72833 -8.5082278e-09 -9.0594521e-09 -7.4606567e-09 -9.0045745e-09 -516.72833 0 Loop time of 0.354103 on 1 procs for 787 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 = -516.725866019 -516.728329129 -516.728329129 Force two-norm initial, final = 0.644368 1.6841e-11 Force max component initial, final = 0.587724 7.18859e-12 Final line search alpha, max atom move = 1 7.18859e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28251 | 0.28251 | 0.28251 | 0.0 | 79.78 Neigh | 0.017209 | 0.017209 | 0.017209 | 0.0 | 4.86 Comm | 0.013912 | 0.013912 | 0.013912 | 0.0 | 3.93 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.17 Other | | 0.03977 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1002500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002500 -516.78754 -516.78754 -135.25835 358.34847 -192.12777 -571.99575 -516.78754 0 1002600 -516.78895 -516.78895 4.2593866 -2.1625821 10.827177 4.1135652 -516.78895 0 1002700 -516.78898 -516.78898 1.1496974 3.951292 -0.80534361 0.3031439 -516.78898 0 1002800 -516.78898 -516.78898 0.08465905 0.087009136 -0.018397695 0.18536571 -516.78898 0 1002900 -516.78898 -516.78898 0.010742388 0.01152763 0.0071569954 0.013542539 -516.78898 0 1002924 -516.78898 -516.78898 0.00055675425 -9.5588792e-05 -0.0002247648 0.0019906163 -516.78898 0 Loop time of 0.198352 on 1 procs for 424 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.787541283 -516.788976821 -516.788976821 Force two-norm initial, final = 0.579 4.48261e-06 Force max component initial, final = 0.453911 1.57977e-06 Final line search alpha, max atom move = 1 1.57977e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15369 | 0.15369 | 0.15369 | 0.0 | 77.48 Neigh | 0.015309 | 0.015309 | 0.015309 | 0.0 | 7.72 Comm | 0.0079386 | 0.0079386 | 0.0079386 | 0.0 | 4.00 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.15 Other | | 0.02107 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9463 ave 9463 max 9463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9463 Ave neighs/atom = 81.5776 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 : 1002924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002924 -516.83852 -516.83852 -55.068691 470.29814 -256.02251 -379.48171 -516.83852 0 1003000 -516.83917 -516.83917 2.2204982 2.0654041 2.2854248 2.3106658 -516.83917 0 1003100 -516.83918 -516.83918 0.22373196 0.31967519 -0.38291189 0.73443258 -516.83918 0 1003200 -516.83918 -516.83918 -0.38894485 -0.46493638 -0.19070161 -0.51119655 -516.83918 0 1003300 -516.83918 -516.83918 -0.04451042 -0.080379121 -0.036710665 -0.016441473 -516.83918 0 1003400 -516.83918 -516.83918 6.465075e-06 5.5682385e-05 -1.0856348e-05 -2.5430811e-05 -516.83918 0 Loop time of 0.226497 on 1 procs for 476 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 = -516.838517763 -516.83917619 -516.83917619 Force two-norm initial, final = 0.531156 5.2673e-08 Force max component initial, final = 0.373153 4.41676e-08 Final line search alpha, max atom move = 1 4.41676e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17889 | 0.17889 | 0.17889 | 0.0 | 78.98 Neigh | 0.014476 | 0.014476 | 0.014476 | 0.0 | 6.39 Comm | 0.0086262 | 0.0086262 | 0.0086262 | 0.0 | 3.81 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.15 Other | | 0.0241 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9455 ave 9455 max 9455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9455 Ave neighs/atom = 81.5086 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003400 -516.86772 -516.86772 147.6848 742.33732 -241.87906 -57.403847 -516.86772 0 1003500 -516.86784 -516.86784 -0.080987955 -0.26114965 -0.94150383 0.95968961 -516.86784 0 1003600 -516.86784 -516.86784 -0.022066113 0.040774579 -0.57231326 0.46534034 -516.86784 0 1003700 -516.86784 -516.86784 -0.17910192 -0.066275906 -0.06992492 -0.40110494 -516.86784 0 1003800 -516.86784 -516.86784 -0.0096572239 -0.01201746 -0.0048970498 -0.012057162 -516.86784 0 1003900 -516.86784 -516.86784 -0.0005936868 -0.0029939861 0.00064330361 0.00056962204 -516.86784 0 1004000 -516.86784 -516.86784 -1.1469004e-05 -1.2026628e-05 -7.5516017e-07 -2.1625225e-05 -516.86784 0 1004100 -516.86784 -516.86784 -2.6133095e-06 -2.1693599e-06 -3.9302802e-06 -1.7402886e-06 -516.86784 0 1004200 -516.86784 -516.86784 6.8537301e-09 -5.4301042e-09 1.5846877e-08 1.0144418e-08 -516.86784 0 1004300 -516.86784 -516.86784 2.0012111e-08 2.1784853e-08 2.0614032e-08 1.7637449e-08 -516.86784 0 1004343 -516.86784 -516.86784 -1.9258609e-08 -1.378319e-08 -2.0565264e-08 -2.3427373e-08 -516.86784 0 Loop time of 0.420779 on 1 procs for 943 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.867719013 -516.867839665 -516.867839665 Force two-norm initial, final = 0.621335 3.06237e-11 Force max component initial, final = 0.588956 1.85891e-11 Final line search alpha, max atom move = 1 1.85891e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35378 | 0.35378 | 0.35378 | 0.0 | 84.08 Neigh | 0.0036156 | 0.0036156 | 0.0036156 | 0.0 | 0.86 Comm | 0.014983 | 0.014983 | 0.014983 | 0.0 | 3.56 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.17 Other | | 0.04756 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 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 : 1004343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004343 -516.86551 -516.86551 206.78412 651.61111 -224.20467 192.94592 -516.86551 0 1004400 -516.86573 -516.86573 -1.7691789 -1.5755623 -2.165075 -1.5668994 -516.86573 0 1004500 -516.86573 -516.86573 0.16786777 0.29935303 -0.028426937 0.23267721 -516.86573 0 1004543 -516.86573 -516.86573 -0.12855975 -0.25162325 0.057087375 -0.19114337 -516.86573 0 Loop time of 0.0934741 on 1 procs for 200 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 = -516.865512951 -516.865730858 -516.865730858 Force two-norm initial, final = 0.570145 0.000276761 Force max component initial, final = 0.517012 0.000199624 Final line search alpha, max atom move = 1 0.000199624 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073632 | 0.073632 | 0.073632 | 0.0 | 78.77 Neigh | 0.0060408 | 0.0060408 | 0.0060408 | 0.0 | 6.46 Comm | 0.0036428 | 0.0036428 | 0.0036428 | 0.0 | 3.90 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.03 Modify | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.16 Other | | 0.009982 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 1004543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004543 -516.83423 -516.83423 276.62649 498.85117 -135.40667 466.43495 -516.83423 0 1004600 -516.83514 -516.83514 -16.261672 -7.8342643 9.0509 -50.001652 -516.83514 0 1004700 -516.83517 -516.83517 0.98983735 0.60724579 0.58385227 1.778414 -516.83517 0 1004800 -516.83517 -516.83517 0.48850307 0.91856472 0.077473139 0.46947135 -516.83517 0 1004900 -516.83517 -516.83517 0.022185447 0.031743942 0.015867145 0.018945255 -516.83517 0 1005000 -516.83517 -516.83517 -0.026943468 0.076824786 -0.078578956 -0.079076234 -516.83517 0 1005100 -516.83517 -516.83517 0.015891794 0.01246984 0.023757339 0.011448204 -516.83517 0 1005200 -516.83517 -516.83517 -0.0013191828 -0.00075057472 -0.0024337504 -0.00077322336 -516.83517 0 1005300 -516.83517 -516.83517 -6.4208896e-05 -6.2060888e-05 -6.0371512e-05 -7.0194289e-05 -516.83517 0 1005400 -516.83517 -516.83517 -2.8637673e-09 2.1341971e-08 -2.8138124e-08 -1.7951491e-09 -516.83517 0 1005432 -516.83517 -516.83517 -1.476548e-09 2.3618726e-10 -8.1745446e-09 3.5087132e-09 -516.83517 0 Loop time of 0.386575 on 1 procs for 889 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.834233951 -516.83516669 -516.83516669 Force two-norm initial, final = 0.566968 8.34054e-12 Force max component initial, final = 0.395857 6.48879e-12 Final line search alpha, max atom move = 1 6.48879e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31471 | 0.31471 | 0.31471 | 0.0 | 81.41 Neigh | 0.010354 | 0.010354 | 0.010354 | 0.0 | 2.68 Comm | 0.015229 | 0.015229 | 0.015229 | 0.0 | 3.94 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.18 Other | | 0.04546 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 1005432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005432 -516.78521 -516.78521 524.03053 664.73867 45.293903 862.05902 -516.78521 0 1005500 -516.78837 -516.78837 49.888392 -41.676872 73.416018 117.92603 -516.78837 0 1005600 -516.78845 -516.78845 1.1469443 1.3517395 1.4378065 0.65128705 -516.78845 0 1005700 -516.78845 -516.78845 -0.88976108 -1.5295724 -0.686057 -0.45365386 -516.78845 0 1005800 -516.78845 -516.78845 0.012386243 -0.1116197 0.12921173 0.019566702 -516.78845 0 1005900 -516.78845 -516.78845 6.0057888e-05 0.00037715686 4.1114041e-06 -0.0002010946 -516.78845 0 1006000 -516.78845 -516.78845 5.521272e-08 6.9824638e-08 7.1024788e-08 2.4788734e-08 -516.78845 0 1006054 -516.78845 -516.78845 1.6929913e-08 2.091017e-08 1.9053206e-08 1.0826364e-08 -516.78845 0 Loop time of 0.282995 on 1 procs for 622 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 = -516.785207298 -516.788449307 -516.788449307 Force two-norm initial, final = 0.896406 2.61231e-11 Force max component initial, final = 0.684214 1.65997e-11 Final line search alpha, max atom move = 1 1.65997e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21999 | 0.21999 | 0.21999 | 0.0 | 77.74 Neigh | 0.019061 | 0.019061 | 0.019061 | 0.0 | 6.74 Comm | 0.011567 | 0.011567 | 0.011567 | 0.0 | 4.09 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.04 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.17 Other | | 0.03178 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 1006054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006054 -516.73363 -516.73363 627.78498 634.26887 134.35737 1114.7287 -516.73363 0 1006100 -516.73876 -516.73876 9.3275123 47.776137 -120.10354 100.30994 -516.73876 0 1006200 -516.73909 -516.73909 -39.889222 -93.365322 -34.166445 7.8641023 -516.73909 0 1006300 -516.73909 -516.73909 -0.043012008 0.44524603 -0.086846648 -0.4874354 -516.73909 0 1006400 -516.73909 -516.73909 -0.0082708309 -0.013303833 -0.01614585 0.0046371906 -516.73909 0 1006464 -516.73909 -516.73909 -0.03431791 -0.024498341 -0.046418937 -0.032036452 -516.73909 0 Loop time of 0.192447 on 1 procs for 410 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.733633397 -516.739092123 -516.739092123 Force two-norm initial, final = 1.06932 5.23415e-05 Force max component initial, final = 0.885109 3.68762e-05 Final line search alpha, max atom move = 1 3.68762e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14231 | 0.14231 | 0.14231 | 0.0 | 73.95 Neigh | 0.020737 | 0.020737 | 0.020737 | 0.0 | 10.78 Comm | 0.0083435 | 0.0083435 | 0.0083435 | 0.0 | 4.34 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.16 Other | | 0.02069 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1006464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006464 -516.6881 -516.6881 330.93593 48.950125 37.754468 906.1032 -516.6881 0 1006500 -516.69161 -516.69161 -16.296855 -4.063838 -9.7848043 -35.041922 -516.69161 0 1006600 -516.69182 -516.69182 -5.8458208 5.1827504 -14.241765 -8.4784479 -516.69182 0 1006700 -516.69182 -516.69182 -0.52434081 -1.0289785 0.1088292 -0.65287314 -516.69182 0 1006800 -516.69182 -516.69182 -0.30247803 -0.22221439 0.38420221 -1.0694219 -516.69182 0 1006900 -516.69182 -516.69182 0.0017381706 -0.014680397 0.0083693445 0.011525565 -516.69182 0 1006947 -516.69182 -516.69182 -0.0065813301 -0.0018956627 -0.010672985 -0.0071753424 -516.69182 0 Loop time of 0.222837 on 1 procs for 483 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 = -516.688103366 -516.691818873 -516.691818873 Force two-norm initial, final = 0.76703 1.24721e-05 Force max component initial, final = 0.719807 8.4812e-06 Final line search alpha, max atom move = 1 8.4812e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16919 | 0.16919 | 0.16919 | 0.0 | 75.93 Neigh | 0.019337 | 0.019337 | 0.019337 | 0.0 | 8.68 Comm | 0.0093274 | 0.0093274 | 0.0093274 | 0.0 | 4.19 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.16 Other | | 0.02454 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1006947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006947 -516.64494 -516.64494 56.796282 -493.33175 -79.679415 743.40001 -516.64494 0 1007000 -516.6474 -516.6474 -7.6132375 -0.35222185 -15.449573 -7.0379173 -516.6474 0 1007100 -516.64748 -516.64748 1.8306832 -7.4455415 6.7386604 6.1989308 -516.64748 0 1007200 -516.64748 -516.64748 -0.80484789 -3.8282884 1.3961521 0.017592561 -516.64748 0 1007300 -516.64748 -516.64748 -0.001964458 0.04058814 -0.097782372 0.051300858 -516.64748 0 1007400 -516.64748 -516.64748 -0.00037205468 -0.00061105876 -0.00065836901 0.00015326372 -516.64748 0 1007472 -516.64748 -516.64748 -3.0249064e-05 -3.3368115e-05 -2.4895335e-05 -3.2483742e-05 -516.64748 0 Loop time of 0.237325 on 1 procs for 525 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.644937638 -516.647483065 -516.647483065 Force two-norm initial, final = 0.742541 4.87312e-08 Force max component initial, final = 0.590732 2.65237e-08 Final line search alpha, max atom move = 1 2.65237e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18871 | 0.18871 | 0.18871 | 0.0 | 79.52 Neigh | 0.012416 | 0.012416 | 0.012416 | 0.0 | 5.23 Comm | 0.0091865 | 0.0091865 | 0.0091865 | 0.0 | 3.87 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.16 Other | | 0.02656 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007472 -516.60366 -516.60366 -122.71253 -830.75977 -199.26324 661.88543 -516.60366 0 1007500 -516.6055 -516.6055 7.9229146 -10.571464 30.288344 4.0518636 -516.6055 0 1007600 -516.60567 -516.60567 12.487397 5.6794862 17.564453 14.218252 -516.60567 0 1007668 -516.60568 -516.60568 -0.19184347 3.5320925 -3.739589 -0.3680339 -516.60568 0 Loop time of 0.115549 on 1 procs for 196 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.60365562 -516.605682827 -516.605682827 Force two-norm initial, final = 0.877867 0.0041087 Force max component initial, final = 0.660239 0.00297209 Final line search alpha, max atom move = 0.000488281 1.45122e-06 Iterations, force evaluations = 196 417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078815 | 0.078815 | 0.078815 | 0.0 | 68.21 Neigh | 0.020026 | 0.020026 | 0.020026 | 0.0 | 17.33 Comm | 0.005214 | 0.005214 | 0.005214 | 0.0 | 4.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.15 Other | | 0.01129 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1007668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007668 -516.56317 -516.56317 -237.48122 -1075.0317 -256.15616 618.74422 -516.56317 0 1007700 -516.56478 -516.56478 -30.404008 -12.025808 -58.858781 -20.327434 -516.56478 0 1007800 -516.56493 -516.56493 1.1340795 -5.5296706 7.0706327 1.8612765 -516.56493 0 1007900 -516.56494 -516.56494 -0.86180055 0.64100126 -2.2825285 -0.94387439 -516.56494 0 1008000 -516.56494 -516.56494 0.012405329 0.11672427 -0.14107001 0.06156173 -516.56494 0 1008100 -516.56494 -516.56494 0.0029294866 0.0027369221 -0.0026143453 0.008665883 -516.56494 0 1008200 -516.56494 -516.56494 -0.016534097 -0.011011333 -0.023906259 -0.014684699 -516.56494 0 1008300 -516.56494 -516.56494 -1.1567749e-07 4.6575547e-05 -1.1459165e-06 -4.5776663e-05 -516.56494 0 1008400 -516.56494 -516.56494 -6.0770663e-07 -4.5812016e-06 3.1120598e-06 -3.5397813e-07 -516.56494 0 1008500 -516.56494 -516.56494 -2.6108085e-09 2.0810868e-08 9.3021856e-08 -1.2166515e-07 -516.56494 0 1008506 -516.56494 -516.56494 4.5571343e-08 6.4143857e-08 6.3448953e-09 6.6225276e-08 -516.56494 0 Loop time of 0.409294 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 = -516.563174094 -516.564941233 -516.564941233 Force two-norm initial, final = 1.0196 7.63354e-11 Force max component initial, final = 0.854398 5.26149e-11 Final line search alpha, max atom move = 1 5.26149e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33182 | 0.33182 | 0.33182 | 0.0 | 81.07 Neigh | 0.017252 | 0.017252 | 0.017252 | 0.0 | 4.21 Comm | 0.014929 | 0.014929 | 0.014929 | 0.0 | 3.65 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.16 Other | | 0.04452 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008506 -516.57827 -516.57827 76.408406 -35.69048 466.19139 -201.27569 -516.57827 0 1008600 -516.57847 -516.57847 0.49711978 4.7299679 -4.2408487 1.0022402 -516.57847 0 1008700 -516.57848 -516.57848 0.10387694 -0.066467275 0.63238451 -0.25428641 -516.57848 0 1008784 -516.57848 -516.57848 0.0012929163 0.0002217063 0.0093708821 -0.0057138395 -516.57848 0 Loop time of 0.134306 on 1 procs for 278 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 = -516.578269448 -516.578476226 -516.578476226 Force two-norm initial, final = 0.407945 2.37289e-05 Force max component initial, final = 0.370501 7.44616e-06 Final line search alpha, max atom move = 1 7.44616e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10535 | 0.10535 | 0.10535 | 0.0 | 78.44 Neigh | 0.0096276 | 0.0096276 | 0.0096276 | 0.0 | 7.17 Comm | 0.0051827 | 0.0051827 | 0.0051827 | 0.0 | 3.86 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.15 Other | | 0.01391 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1008784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008784 -516.53571 -516.53571 -232.16758 -832.09781 -410.22023 545.81531 -516.53571 0 1008800 -516.53681 -516.53681 -19.065238 -2.706992 -107.59322 53.104499 -516.53681 0 1008900 -516.53712 -516.53712 -7.4910245 -5.4938835 -9.3510137 -7.6281764 -516.53712 0 1009000 -516.53712 -516.53712 -0.17896629 -0.36628961 1.4470035 -1.6176128 -516.53712 0 1009100 -516.53712 -516.53712 0.047878574 -0.87907285 1.1490519 -0.12634328 -516.53712 0 1009200 -516.53712 -516.53712 -0.88223456 -0.39650584 -1.8714256 -0.37877222 -516.53712 0 1009300 -516.53712 -516.53712 -0.095420692 -0.19743491 0.10942062 -0.19824778 -516.53712 0 1009400 -516.53712 -516.53712 -0.080382594 -0.049579039 -0.17829318 -0.013275559 -516.53712 0 1009500 -516.53712 -516.53712 -0.11740693 -0.10541508 -0.12650236 -0.12030335 -516.53712 0 1009600 -516.53712 -516.53712 -0.00011346679 -0.00010904984 -0.00022854492 -2.8056176e-06 -516.53712 0 1009678 -516.53712 -516.53712 -7.4501514e-05 -5.9757565e-05 -8.808352e-05 -7.5663456e-05 -516.53712 0 Loop time of 0.43072 on 1 procs for 894 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 = -516.535707459 -516.537119266 -516.537119266 Force two-norm initial, final = 0.867334 1.09181e-07 Force max component initial, final = 0.661308 7.00079e-08 Final line search alpha, max atom move = 1 7.00079e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35171 | 0.35171 | 0.35171 | 0.0 | 81.66 Neigh | 0.016229 | 0.016229 | 0.016229 | 0.0 | 3.77 Comm | 0.015666 | 0.015666 | 0.015666 | 0.0 | 3.64 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.16 Other | | 0.04629 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1009678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009678 -516.50719 -516.50719 -51.402572 -593.60968 -324.70784 764.10981 -516.50719 0 1009700 -516.50946 -516.50946 41.775888 14.058957 88.045486 23.22322 -516.50946 0 1009800 -516.50997 -516.50997 -7.4380192 -15.690598 -4.0813 -2.5421595 -516.50997 0 1009900 -516.50999 -516.50999 3.7400165 9.1718425 -11.120383 13.16859 -516.50999 0 1010000 -516.50999 -516.50999 0.064061275 -0.53716862 0.51432716 0.21502529 -516.50999 0 1010100 -516.50999 -516.50999 -0.0058999398 -0.012779438 -0.022699984 0.017779602 -516.50999 0 1010200 -516.50999 -516.50999 -0.00089929292 0.0010142477 -0.004277653 0.00056552654 -516.50999 0 1010300 -516.50999 -516.50999 -8.1703025e-05 -6.251423e-05 -7.1539402e-05 -0.00011105544 -516.50999 0 1010353 -516.50999 -516.50999 8.2846163e-05 0.00010085556 9.703167e-05 5.065126e-05 -516.50999 0 Loop time of 0.327498 on 1 procs for 675 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.50719424 -516.509989267 -516.509989267 Force two-norm initial, final = 0.834753 1.31125e-07 Force max component initial, final = 0.607264 8.01787e-08 Final line search alpha, max atom move = 1 8.01787e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26033 | 0.26033 | 0.26033 | 0.0 | 79.49 Neigh | 0.019236 | 0.019236 | 0.019236 | 0.0 | 5.87 Comm | 0.012437 | 0.012437 | 0.012437 | 0.0 | 3.80 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.16 Other | | 0.03486 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1010353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010353 -516.50279 -516.50279 -4.1758065 -441.51246 -259.2163 688.20133 -516.50279 0 1010400 -516.50467 -516.50467 38.938375 65.305394 38.051419 13.458313 -516.50467 0 1010500 -516.5048 -516.5048 -2.8493937 -12.437016 7.30396 -3.4151249 -516.5048 0 1010600 -516.50481 -516.50481 0.017855367 0.38751356 -0.47590466 0.1419572 -516.50481 0 1010700 -516.50481 -516.50481 0.44536263 0.48378082 0.17093938 0.68136769 -516.50481 0 1010800 -516.50481 -516.50481 -0.19159529 -0.019916486 -0.37175419 -0.18311518 -516.50481 0 1010900 -516.50481 -516.50481 -0.00029992149 -0.0012188691 0.00046648216 -0.00014737749 -516.50481 0 1011000 -516.50481 -516.50481 2.5659983e-06 -1.1398093e-05 -1.1985645e-06 2.0294653e-05 -516.50481 0 1011100 -516.50481 -516.50481 -1.0776376e-07 -2.2083114e-07 -1.4517897e-07 4.271883e-08 -516.50481 0 1011169 -516.50481 -516.50481 1.7782491e-08 2.9809153e-08 3.8015995e-10 2.3158161e-08 -516.50481 0 Loop time of 0.399064 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 = -516.502788792 -516.504811297 -516.504811297 Force two-norm initial, final = 0.704281 3.02509e-11 Force max component initial, final = 0.547029 2.37004e-11 Final line search alpha, max atom move = 1 2.37004e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32103 | 0.32103 | 0.32103 | 0.0 | 80.45 Neigh | 0.01879 | 0.01879 | 0.01879 | 0.0 | 4.71 Comm | 0.014892 | 0.014892 | 0.014892 | 0.0 | 3.73 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.16 Other | | 0.04358 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1011169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011169 -516.51469 -516.51469 -39.386289 -346.74075 -227.8667 456.44858 -516.51469 0 1011200 -516.51544 -516.51544 -8.8643431 2.3312071 -20.284293 -8.6399432 -516.51544 0 1011300 -516.51551 -516.51551 2.7698144 -3.815941 2.9901028 9.1352814 -516.51551 0 1011400 -516.51551 -516.51551 -0.19571857 -1.4296259 0.51729271 0.32517751 -516.51551 0 1011500 -516.51551 -516.51551 -0.018832063 -0.04713686 -0.044540154 0.035180825 -516.51551 0 1011600 -516.51551 -516.51551 -0.022359097 -0.011792113 -0.018550657 -0.036734521 -516.51551 0 1011700 -516.51551 -516.51551 0.0096288772 0.017565863 0.02909611 -0.017775342 -516.51551 0 1011800 -516.51551 -516.51551 0.0023003709 0.0020378058 0.0012506139 0.0036126929 -516.51551 0 1011900 -516.51551 -516.51551 -0.00015277448 0.00094193662 -0.0010900177 -0.00031024239 -516.51551 0 1012000 -516.51551 -516.51551 5.4933922e-06 2.398224e-06 7.3196724e-06 6.76228e-06 -516.51551 0 1012100 -516.51551 -516.51551 2.7478306e-07 3.1505828e-07 5.235344e-07 -1.4243504e-08 -516.51551 0 1012131 -516.51551 -516.51551 -1.6441528e-08 -3.8281147e-07 3.1689487e-07 1.6592021e-08 -516.51551 0 Loop time of 0.442059 on 1 procs for 962 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 = -516.514694224 -516.515514203 -516.515514203 Force two-norm initial, final = 0.504293 4.03977e-10 Force max component initial, final = 0.362867 3.04372e-10 Final line search alpha, max atom move = 1 3.04372e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36361 | 0.36361 | 0.36361 | 0.0 | 82.25 Neigh | 0.011429 | 0.011429 | 0.011429 | 0.0 | 2.59 Comm | 0.016374 | 0.016374 | 0.016374 | 0.0 | 3.70 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.04 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.16 Other | | 0.04979 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1012131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012131 -516.5341 -516.5341 -82.465383 -290.24229 -194.4794 237.32554 -516.5341 0 1012200 -516.53432 -516.53432 -6.1889647 -10.016636 2.7319935 -11.282252 -516.53432 0 1012300 -516.53432 -516.53432 0.04729551 0.063196224 -0.087974978 0.16666528 -516.53432 0 1012400 -516.53432 -516.53432 0.010007642 0.011157552 0.013821422 0.0050439504 -516.53432 0 1012500 -516.53432 -516.53432 0.00044040497 0.0023689515 0.00031747488 -0.0013652115 -516.53432 0 1012600 -516.53432 -516.53432 -1.4958756e-05 -0.00027518991 0.00020927493 2.1038714e-05 -516.53432 0 1012700 -516.53432 -516.53432 -4.1838424e-08 -1.0863846e-07 -1.7271082e-08 3.942744e-10 -516.53432 0 1012715 -516.53432 -516.53432 4.2831662e-08 -1.7065868e-07 3.4783328e-07 -4.8679617e-08 -516.53432 0 Loop time of 0.261351 on 1 procs for 584 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 = -516.534104253 -516.534322466 -516.534322466 Force two-norm initial, final = 0.341568 3.14686e-10 Force max component initial, final = 0.230748 2.76541e-10 Final line search alpha, max atom move = 1 2.76541e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21232 | 0.21232 | 0.21232 | 0.0 | 81.24 Neigh | 0.0088794 | 0.0088794 | 0.0088794 | 0.0 | 3.40 Comm | 0.0099657 | 0.0099657 | 0.0099657 | 0.0 | 3.81 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.16 Other | | 0.02968 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1012715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012715 -516.55389 -516.55389 -135.82327 -275.82919 -157.92912 26.288484 -516.55389 0 1012800 -516.5539 -516.5539 0.095726449 -0.44501258 0.77260289 -0.040410967 -516.5539 0 1012900 -516.5539 -516.5539 0.01016058 0.011774445 0.0056369768 0.013070317 -516.5539 0 1013000 -516.5539 -516.5539 0.0055941893 -0.0009461549 0.011257133 0.0064715897 -516.5539 0 1013100 -516.5539 -516.5539 0.0013013168 0.0015063479 0.0014101574 0.00098744513 -516.5539 0 1013181 -516.5539 -516.5539 -1.2487441e-08 4.0629539e-08 -1.4472088e-08 -6.3619774e-08 -516.5539 0 Loop time of 0.199579 on 1 procs for 466 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.553889468 -516.553903628 -516.553903628 Force two-norm initial, final = 0.253739 1.27881e-10 Force max component initial, final = 0.219287 5.0573e-11 Final line search alpha, max atom move = 1 5.0573e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16704 | 0.16704 | 0.16704 | 0.0 | 83.69 Neigh | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.49 Comm | 0.0074289 | 0.0074289 | 0.0074289 | 0.0 | 3.72 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.18 Other | | 0.02372 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1013181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013181 -516.56717 -516.56717 -176.67095 -275.20514 -113.40357 -141.40413 -516.56717 0 1013200 -516.56722 -516.56722 3.0315001 12.00221 2.6234941 -5.5312042 -516.56722 0 1013300 -516.56723 -516.56723 1.3688012 2.8046029 -0.75078563 2.0525865 -516.56723 0 1013400 -516.56723 -516.56723 -0.025153066 -0.034177433 -0.010314294 -0.030967471 -516.56723 0 1013500 -516.56723 -516.56723 -0.020335697 -0.010787706 -0.029985194 -0.02023419 -516.56723 0 1013600 -516.56723 -516.56723 9.6577477e-05 -0.00032137129 -0.00060092601 0.0012120297 -516.56723 0 1013700 -516.56723 -516.56723 7.8975451e-07 -8.639193e-07 1.9869947e-06 1.2461882e-06 -516.56723 0 1013800 -516.56723 -516.56723 3.0570173e-09 -4.2036171e-09 4.0127738e-09 9.3618951e-09 -516.56723 0 1013805 -516.56723 -516.56723 -1.3385739e-08 -1.6881093e-08 -2.1765971e-09 -2.1099527e-08 -516.56723 0 Loop time of 0.278735 on 1 procs for 624 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 = -516.567167265 -516.5672304 -516.5672304 Force two-norm initial, final = 0.263987 2.56291e-11 Force max component initial, final = 0.218776 1.67717e-11 Final line search alpha, max atom move = 1 1.67717e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23011 | 0.23011 | 0.23011 | 0.0 | 82.56 Neigh | 0.0047808 | 0.0047808 | 0.0047808 | 0.0 | 1.72 Comm | 0.010403 | 0.010403 | 0.010403 | 0.0 | 3.73 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.04 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.16 Other | | 0.03288 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1013805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013805 -516.57094 -516.57094 -65.326745 -98.224919 -35.274337 -62.480979 -516.57094 0 1013900 -516.57095 -516.57095 0.52042761 1.3181822 0.23357435 0.0095262862 -516.57095 0 1014000 -516.57095 -516.57095 0.01631435 -0.5063131 0.23753217 0.31772397 -516.57095 0 1014100 -516.57095 -516.57095 -0.13348114 0.088530753 -0.51598323 0.027009055 -516.57095 0 1014200 -516.57095 -516.57095 9.4757887e-05 -0.0010942039 0.0027481441 -0.0013696665 -516.57095 0 1014300 -516.57095 -516.57095 0.00013963935 3.0067189e-05 0.00032940836 5.9442485e-05 -516.57095 0 1014400 -516.57095 -516.57095 5.8888571e-06 1.14232e-05 2.1744616e-05 -1.5501245e-05 -516.57095 0 1014421 -516.57095 -516.57095 -2.1660193e-05 -3.1602818e-05 -1.9193655e-05 -1.4184106e-05 -516.57095 0 Loop time of 0.282374 on 1 procs for 616 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 = -516.570941623 -516.570953636 -516.570953636 Force two-norm initial, final = 0.0978027 3.28911e-08 Force max component initial, final = 0.0780764 2.512e-08 Final line search alpha, max atom move = 1 2.512e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23724 | 0.23724 | 0.23724 | 0.0 | 84.02 Neigh | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.17 Comm | 0.010158 | 0.010158 | 0.010158 | 0.0 | 3.60 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.17 Other | | 0.03393 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1014421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014421 -516.56517 -516.56517 98.074219 147.70761 53.934225 92.580826 -516.56517 0 1014500 -516.5652 -516.5652 -0.58804093 -1.1219179 -0.23831465 -0.40389019 -516.5652 0 1014600 -516.5652 -516.5652 0.023800362 -0.11841272 -0.028266611 0.21808042 -516.5652 0 1014700 -516.5652 -516.5652 -0.0013241107 -0.0011081552 -0.00082469727 -0.0020394796 -516.5652 0 1014800 -516.5652 -516.5652 -7.1376251e-05 -0.00016105785 1.7963856e-05 -7.1034754e-05 -516.5652 0 1014900 -516.5652 -516.5652 1.1548047e-08 2.5329243e-09 2.1594257e-08 1.051696e-08 -516.5652 0 1014949 -516.5652 -516.5652 -3.5160495e-08 -1.3847442e-08 -6.770103e-08 -2.3933012e-08 -516.5652 0 Loop time of 0.226057 on 1 procs for 528 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 = -516.565171921 -516.565198218 -516.565198218 Force two-norm initial, final = 0.146668 6.145e-11 Force max component initial, final = 0.117404 5.38146e-11 Final line search alpha, max atom move = 1 5.38146e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18846 | 0.18846 | 0.18846 | 0.0 | 83.37 Neigh | 0.0028782 | 0.0028782 | 0.0028782 | 0.0 | 1.27 Comm | 0.0082109 | 0.0082109 | 0.0082109 | 0.0 | 3.63 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.04 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.16 Other | | 0.02606 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014949 -516.54998 -516.54998 174.92461 281.95403 125.05934 117.76047 -516.54998 0 1015000 -516.55002 -516.55002 11.580313 19.523794 2.268496 12.948649 -516.55002 0 1015100 -516.55003 -516.55003 0.1088637 0.08305909 0.1235739 0.11995811 -516.55003 0 1015200 -516.55003 -516.55003 0.044097111 0.056510732 0.00022527614 0.075555325 -516.55003 0 1015300 -516.55003 -516.55003 0.00027414617 1.8310526e-05 0.00021971189 0.00058441608 -516.55003 0 1015400 -516.55003 -516.55003 2.9054446e-08 2.7024401e-08 2.3003726e-08 3.713521e-08 -516.55003 0 1015477 -516.55003 -516.55003 5.6052792e-09 1.1871938e-08 -6.6546757e-09 1.1598575e-08 -516.55003 0 Loop time of 0.234918 on 1 procs for 528 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 = -516.549977026 -516.550025063 -516.550025063 Force two-norm initial, final = 0.26378 1.51861e-11 Force max component initial, final = 0.224122 9.43707e-12 Final line search alpha, max atom move = 1 9.43707e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19439 | 0.19439 | 0.19439 | 0.0 | 82.75 Neigh | 0.0038698 | 0.0038698 | 0.0038698 | 0.0 | 1.65 Comm | 0.008841 | 0.008841 | 0.008841 | 0.0 | 3.76 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.19 Other | | 0.02731 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1015477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015477 -516.52997 -516.52997 126.55444 278.43354 166.2075 -64.977728 -516.52997 0 1015500 -516.53 -516.53 1.8310279 1.3109425 2.2367243 1.9454168 -516.53 0 1015600 -516.53 -516.53 0.29873177 0.5737253 -0.89094807 1.2134181 -516.53 0 1015700 -516.53 -516.53 -0.36402945 -0.66396669 0.085079579 -0.51320123 -516.53 0 1015800 -516.53 -516.53 -0.15626325 0.026288373 -0.30548834 -0.1895898 -516.53 0 1015900 -516.53 -516.53 0.0047976404 0.0030797458 0.0073885237 0.0039246516 -516.53 0 1016000 -516.53 -516.53 -0.0021720698 -0.002941934 -0.003998475 0.00042419966 -516.53 0 1016100 -516.53 -516.53 -0.00068942214 0.00074800576 -0.0009117813 -0.0019044909 -516.53 0 1016200 -516.53 -516.53 -9.4319611e-05 5.3099544e-05 -0.00021980212 -0.00011625625 -516.53 0 1016300 -516.53 -516.53 2.0929513e-05 1.1677233e-07 3.4575374e-05 2.8096394e-05 -516.53 0 1016400 -516.53 -516.53 3.2465587e-06 5.6519293e-06 3.5649123e-06 5.2283435e-07 -516.53 0 1016500 -516.53 -516.53 -9.4162419e-09 -7.2581911e-09 -1.3688176e-08 -7.3023588e-09 -516.53 0 1016517 -516.53 -516.53 7.7012644e-09 -7.4334224e-08 8.8301697e-09 8.8607848e-08 -516.53 0 Loop time of 0.473552 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 = -516.529974213 -516.530003684 -516.530003684 Force two-norm initial, final = 0.263629 9.26878e-11 Force max component initial, final = 0.221346 7.04481e-11 Final line search alpha, max atom move = 1 7.04481e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39871 | 0.39871 | 0.39871 | 0.0 | 84.20 Neigh | 0.0014918 | 0.0014918 | 0.0014918 | 0.0 | 0.32 Comm | 0.017141 | 0.017141 | 0.017141 | 0.0 | 3.62 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.04 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.17 Other | | 0.05524 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1016517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016517 -516.51201 -516.51201 85.955358 312.22329 202.61424 -256.97146 -516.51201 0 1016600 -516.51229 -516.51229 -13.536379 -18.880244 -4.9087139 -16.820179 -516.51229 0 1016700 -516.5123 -516.5123 -0.1962614 -0.17655961 -0.89317549 0.48095089 -516.5123 0 1016800 -516.5123 -516.5123 -0.058669069 -0.039863168 -0.1374789 0.0013348581 -516.5123 0 1016900 -516.5123 -516.5123 -0.0016250838 -0.001435458 8.8440091e-05 -0.0035282334 -516.5123 0 1017000 -516.5123 -516.5123 0.00015743256 0.00063994667 -0.00077868389 0.0006110349 -516.5123 0 1017100 -516.5123 -516.5123 -7.4799704e-06 -1.4596128e-06 4.9823166e-06 -2.5962615e-05 -516.5123 0 1017191 -516.5123 -516.5123 -3.8510842e-08 -1.614376e-08 -1.9866573e-08 -7.9522193e-08 -516.5123 0 Loop time of 0.31249 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.512014829 -516.512297111 -516.512297111 Force two-norm initial, final = 0.365858 1.11013e-10 Force max component initial, final = 0.248222 6.32293e-11 Final line search alpha, max atom move = 1 6.32293e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2581 | 0.2581 | 0.2581 | 0.0 | 82.60 Neigh | 0.0079055 | 0.0079055 | 0.0079055 | 0.0 | 2.53 Comm | 0.01142 | 0.01142 | 0.01142 | 0.0 | 3.65 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.15 Other | | 0.03447 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017191 -516.50339 -516.50339 57.613465 388.04814 235.46673 -450.67448 -516.50339 0 1017200 -516.504 -516.504 -85.05124 -306.25642 102.13591 -51.033206 -516.504 0 1017300 -516.50431 -516.50431 -4.2948603 -1.8927724 -5.1516937 -5.8401146 -516.50431 0 1017400 -516.50431 -516.50431 0.48634616 0.35550392 0.56715051 0.53638403 -516.50431 0 1017500 -516.50431 -516.50431 -0.0014610828 0.0055965379 -0.0077955701 -0.0021842162 -516.50431 0 1017600 -516.50431 -516.50431 0.010750808 0.01366746 0.0092833953 0.0093015697 -516.50431 0 1017700 -516.50431 -516.50431 1.1811124e-05 1.337301e-05 1.2035266e-05 1.0025096e-05 -516.50431 0 1017708 -516.50431 -516.50431 1.4045838e-07 -1.9622646e-06 2.3324105e-06 5.1229243e-08 -516.50431 0 Loop time of 0.244383 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.50339269 -516.504306908 -516.504306908 Force two-norm initial, final = 0.521568 3.79014e-09 Force max component initial, final = 0.358293 1.85409e-09 Final line search alpha, max atom move = 1 1.85409e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1991 | 0.1991 | 0.1991 | 0.0 | 81.47 Neigh | 0.0099025 | 0.0099025 | 0.0099025 | 0.0 | 4.05 Comm | 0.0089631 | 0.0089631 | 0.0089631 | 0.0 | 3.67 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.16 Other | | 0.02594 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1017708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017708 -516.51176 -516.51176 26.223721 482.86027 258.26159 -662.4507 -516.51176 0 1017800 -516.5139 -516.5139 -5.1255783 -2.6276785 -6.7429262 -6.0061301 -516.5139 0 1017900 -516.51391 -516.51391 0.23128805 0.98149127 1.6582567 -1.9458838 -516.51391 0 1018000 -516.51391 -516.51391 -0.29284803 0.16357374 0.4358999 -1.4780177 -516.51391 0 1018100 -516.51391 -516.51391 -0.028731739 0.01586715 -0.11955586 0.017493494 -516.51391 0 1018200 -516.51391 -516.51391 0.0016296994 0.0014465529 0.0010196758 0.0024228694 -516.51391 0 1018300 -516.51391 -516.51391 2.1883328e-06 -2.853083e-05 4.2406721e-05 -7.3108925e-06 -516.51391 0 1018344 -516.51391 -516.51391 5.377664e-07 -1.322769e-05 3.7061698e-05 -2.2220709e-05 -516.51391 0 Loop time of 0.306466 on 1 procs for 636 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 = -516.511758736 -516.513907733 -516.513907733 Force two-norm initial, final = 0.703886 3.67782e-08 Force max component initial, final = 0.526623 2.94562e-08 Final line search alpha, max atom move = 1 2.94562e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24793 | 0.24793 | 0.24793 | 0.0 | 80.90 Neigh | 0.014101 | 0.014101 | 0.014101 | 0.0 | 4.60 Comm | 0.011268 | 0.011268 | 0.011268 | 0.0 | 3.68 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.15 Other | | 0.03263 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1018344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018344 -516.54256 -516.54256 39.628352 584.05316 299.72107 -764.88917 -516.54256 0 1018400 -516.54515 -516.54515 -25.958146 -65.715998 -25.073949 12.915507 -516.54515 0 1018500 -516.54522 -516.54522 -27.992235 -27.832313 -22.517587 -33.626805 -516.54522 0 1018600 -516.54523 -516.54523 -0.19555185 0.54203842 0.90096811 -2.0296621 -516.54523 0 1018700 -516.54523 -516.54523 -0.0083807737 -0.00012698613 0.0036026924 -0.028618027 -516.54523 0 1018800 -516.54523 -516.54523 -0.00050941038 7.4158551e-05 -0.0011189712 -0.00048341845 -516.54523 0 1018900 -516.54523 -516.54523 4.4313484e-07 2.1574137e-06 -4.4796239e-07 -3.8004679e-07 -516.54523 0 1018936 -516.54523 -516.54523 -2.3563883e-08 -1.7460479e-06 1.2249703e-06 4.5038596e-07 -516.54523 0 Loop time of 0.283482 on 1 procs for 592 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.54255927 -516.545228344 -516.545228344 Force two-norm initial, final = 0.824812 1.74022e-09 Force max component initial, final = 0.607959 1.3874e-09 Final line search alpha, max atom move = 1 1.3874e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22521 | 0.22521 | 0.22521 | 0.0 | 79.44 Neigh | 0.017862 | 0.017862 | 0.017862 | 0.0 | 6.30 Comm | 0.010591 | 0.010591 | 0.010591 | 0.0 | 3.74 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.16 Other | | 0.02927 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018936 -516.58658 -516.58658 244.00352 857.83526 394.08163 -519.90634 -516.58658 0 1019000 -516.58781 -516.58781 -20.463918 -27.692552 -0.73613219 -32.963068 -516.58781 0 1019100 -516.58784 -516.58784 -2.2044888 -3.2433035 2.4361987 -5.8063615 -516.58784 0 1019200 -516.58784 -516.58784 -0.016215956 -0.28931182 0.22017104 0.020492914 -516.58784 0 1019300 -516.58784 -516.58784 -0.0079122091 -0.013531301 -0.0091333198 -0.0010720065 -516.58784 0 1019400 -516.58784 -516.58784 -0.0062461636 0.0013958154 -0.0085525955 -0.011581711 -516.58784 0 1019500 -516.58784 -516.58784 -0.00080464461 -0.0010923466 0.00079466114 -0.0021162484 -516.58784 0 1019600 -516.58784 -516.58784 -7.0451556e-05 0.00016750203 -0.00010906568 -0.00026979101 -516.58784 0 1019700 -516.58784 -516.58784 -1.7577534e-08 -2.752392e-07 8.6819503e-09 2.1382465e-07 -516.58784 0 1019800 -516.58784 -516.58784 -8.1588496e-09 -1.13714e-08 -5.8590558e-09 -7.2460924e-09 -516.58784 0 Loop time of 0.404956 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.586577007 -516.587837982 -516.587837982 Force two-norm initial, final = 0.867208 1.18553e-11 Force max component initial, final = 0.681744 9.03514e-12 Final line search alpha, max atom move = 1 9.03514e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33246 | 0.33246 | 0.33246 | 0.0 | 82.10 Neigh | 0.013891 | 0.013891 | 0.013891 | 0.0 | 3.43 Comm | 0.014442 | 0.014442 | 0.014442 | 0.0 | 3.57 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.16 Other | | 0.04342 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019800 -516.62835 -516.62835 323.73484 1055.3127 338.83016 -422.93832 -516.62835 0 1019900 -516.62929 -516.62929 -17.48335 -30.470891 -15.360205 -6.6189549 -516.62929 0 1020000 -516.6293 -516.6293 3.673152 3.1923901 3.554812 4.2722537 -516.6293 0 1020061 -516.6293 -516.6293 0.93244213 0.8836636 1.2328246 0.68083818 -516.6293 0 Loop time of 0.141339 on 1 procs for 261 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.628353904 -516.629297442 -516.629297442 Force two-norm initial, final = 0.949439 0.00135464 Force max component initial, final = 0.838727 0.000979899 Final line search alpha, max atom move = 0.00390625 3.82773e-06 Iterations, force evaluations = 261 541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10455 | 0.10455 | 0.10455 | 0.0 | 73.97 Neigh | 0.016087 | 0.016087 | 0.016087 | 0.0 | 11.38 Comm | 0.0058501 | 0.0058501 | 0.0058501 | 0.0 | 4.14 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.02 Modify | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.15 Other | | 0.0146 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1020061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020061 -516.66593 -516.66593 152.54774 768.51249 209.33143 -520.20071 -516.66593 0 1020100 -516.66712 -516.66712 2.112307 -11.586483 -16.882702 34.806105 -516.66712 0 1020200 -516.66723 -516.66723 2.3181684 3.3912446 1.4103049 2.1529555 -516.66723 0 1020300 -516.66723 -516.66723 -0.11581966 -0.15897884 -0.095680789 -0.09279934 -516.66723 0 1020400 -516.66723 -516.66723 0.041613695 -0.0025199231 0.069927857 0.057433151 -516.66723 0 1020500 -516.66723 -516.66723 -0.00082255268 -0.0016073016 -0.0045294978 0.0036691414 -516.66723 0 1020600 -516.66723 -516.66723 -3.6901553e-05 1.0659172e-05 -0.0002360939 0.00011473007 -516.66723 0 1020700 -516.66723 -516.66723 -1.1864292e-06 -5.106651e-07 -4.3109062e-06 1.2622838e-06 -516.66723 0 1020800 -516.66723 -516.66723 -8.9036213e-07 -1.065216e-06 -6.6418619e-07 -9.416842e-07 -516.66723 0 1020854 -516.66723 -516.66723 5.5565812e-09 -1.6563887e-08 1.2324265e-09 3.2001205e-08 -516.66723 0 Loop time of 0.402166 on 1 procs for 793 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 = -516.665927442 -516.667233567 -516.667233567 Force two-norm initial, final = 0.768362 2.95006e-11 Force max component initial, final = 0.610854 2.54431e-11 Final line search alpha, max atom move = 1 2.54431e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3227 | 0.3227 | 0.3227 | 0.0 | 80.24 Neigh | 0.015401 | 0.015401 | 0.015401 | 0.0 | 3.83 Comm | 0.015581 | 0.015581 | 0.015581 | 0.0 | 3.87 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.04 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.16 Other | | 0.04766 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020854 -516.70223 -516.70223 -58.840265 395.25874 76.059755 -647.83929 -516.70223 0 1020900 -516.70406 -516.70406 -13.324696 -15.725452 -52.671401 28.422764 -516.70406 0 1021000 -516.70416 -516.70416 0.38249175 -3.7706817 0.59990698 4.3182499 -516.70416 0 1021100 -516.70416 -516.70416 -0.74456611 -1.9663671 0.80221092 -1.0695421 -516.70416 0 1021200 -516.70416 -516.70416 -0.31660323 -1.1180517 -0.46211794 0.63035991 -516.70416 0 1021300 -516.70416 -516.70416 -0.047729726 0.01032203 -0.18072399 0.027212784 -516.70416 0 1021400 -516.70416 -516.70416 -0.0071075322 -0.01145814 -0.0058322377 -0.0040322185 -516.70416 0 1021500 -516.70416 -516.70416 -6.3121571e-05 -3.0685179e-05 -0.00010693239 -5.1747149e-05 -516.70416 0 1021600 -516.70416 -516.70416 8.092881e-05 7.7900588e-05 8.2350293e-05 8.253555e-05 -516.70416 0 1021638 -516.70416 -516.70416 -1.2455866e-09 -1.4088742e-08 2.6894131e-09 7.6625691e-09 -516.70416 0 Loop time of 0.381494 on 1 procs for 784 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.702231323 -516.704156814 -516.704156814 Force two-norm initial, final = 0.62925 7.75249e-11 Force max component initial, final = 0.514933 1.97182e-11 Final line search alpha, max atom move = 1 1.97182e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30235 | 0.30235 | 0.30235 | 0.0 | 79.25 Neigh | 0.022285 | 0.022285 | 0.022285 | 0.0 | 5.84 Comm | 0.014663 | 0.014663 | 0.014663 | 0.0 | 3.84 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.16 Other | | 0.04147 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1021638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021638 -516.73723 -516.73723 -369.42561 -194.07948 -54.262409 -859.93494 -516.73723 0 1021700 -516.74044 -516.74044 -22.171883 -148.51164 70.312972 11.683015 -516.74044 0 1021800 -516.74054 -516.74054 -3.2400549 -15.911141 8.3944911 -2.2035152 -516.74054 0 1021900 -516.74054 -516.74054 -0.10408036 -0.23906831 0.025667823 -0.098840596 -516.74054 0 1022000 -516.74054 -516.74054 -0.021750873 -0.089082566 0.038895598 -0.01506565 -516.74054 0 1022100 -516.74054 -516.74054 -0.00041174166 -0.00025287513 -0.00061522751 -0.00036712235 -516.74054 0 1022200 -516.74054 -516.74054 -3.4413661e-06 -6.6732624e-06 -1.3602513e-06 -2.2905847e-06 -516.74054 0 1022206 -516.74054 -516.74054 -5.7288144e-07 -4.813468e-07 -7.591824e-07 -4.7811513e-07 -516.74054 0 Loop time of 0.273795 on 1 procs for 568 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 = -516.737231329 -516.740542535 -516.740542535 Force two-norm initial, final = 0.736105 1.80201e-09 Force max component initial, final = 0.683417 6.03132e-10 Final line search alpha, max atom move = 1 6.03132e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20488 | 0.20488 | 0.20488 | 0.0 | 74.83 Neigh | 0.025416 | 0.025416 | 0.025416 | 0.0 | 9.28 Comm | 0.011949 | 0.011949 | 0.011949 | 0.0 | 4.36 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.04 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.16 Other | | 0.03102 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 1022206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022206 -516.77202 -516.77202 -569.32883 -627.28998 -111.30297 -969.39354 -516.77202 0 1022300 -516.7762 -516.7762 10.044185 19.127044 -0.60691127 11.612423 -516.7762 0 1022400 -516.77627 -516.77627 -0.11060895 -0.55132178 0.85258324 -0.63308831 -516.77627 0 1022500 -516.77627 -516.77627 -0.2681182 -0.46621292 -0.16545112 -0.17269055 -516.77627 0 1022600 -516.77627 -516.77627 -0.22036571 -0.19251234 -0.14147014 -0.32711465 -516.77627 0 1022700 -516.77627 -516.77627 -0.0029098947 -0.0049016153 -0.0057997519 0.0019716832 -516.77627 0 1022800 -516.77627 -516.77627 -0.00052514626 -0.0012195529 -0.00099799804 0.00064211219 -516.77627 0 1022900 -516.77627 -516.77627 -0.002597329 -0.0021086179 -0.0015859693 -0.0040973997 -516.77627 0 1023000 -516.77627 -516.77627 -1.2917627e-07 -2.2146166e-07 -4.6159029e-08 -1.1990812e-07 -516.77627 0 1023077 -516.77627 -516.77627 -6.9662583e-08 -2.6390838e-08 -9.4348858e-08 -8.8248053e-08 -516.77627 0 Loop time of 0.413175 on 1 procs for 871 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 = -516.772015524 -516.776270183 -516.776270183 Force two-norm initial, final = 0.954201 1.07764e-10 Force max component initial, final = 0.77014 7.4918e-11 Final line search alpha, max atom move = 1 7.4918e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32898 | 0.32898 | 0.32898 | 0.0 | 79.62 Neigh | 0.018677 | 0.018677 | 0.018677 | 0.0 | 4.52 Comm | 0.01643 | 0.01643 | 0.01643 | 0.0 | 3.98 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.16 Other | | 0.04827 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023077 -516.80642 -516.80642 -502.5702 -593.19972 -86.193203 -828.31768 -516.80642 0 1023100 -516.80893 -516.80893 58.078859 88.005906 25.072258 61.158413 -516.80893 0 1023200 -516.80918 -516.80918 3.497361 8.2460348 -3.8479132 6.0939613 -516.80918 0 1023300 -516.80919 -516.80919 -4.141383 -0.52123508 -12.314905 0.41199116 -516.80919 0 1023400 -516.80919 -516.80919 -0.021572929 -0.013564907 -0.027086737 -0.024067144 -516.80919 0 1023500 -516.80919 -516.80919 -2.1986302e-05 -2.2777562e-05 -2.3250914e-05 -1.9930431e-05 -516.80919 0 1023600 -516.80919 -516.80919 -8.8619233e-08 -9.457664e-08 -7.0129909e-08 -1.0115115e-07 -516.80919 0 1023640 -516.80919 -516.80919 1.8958846e-08 1.2641577e-08 1.9957914e-08 2.4277047e-08 -516.80919 0 Loop time of 0.27078 on 1 procs for 563 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.806415553 -516.809193641 -516.809193641 Force two-norm initial, final = 0.837794 3.04248e-11 Force max component initial, final = 0.657741 1.92752e-11 Final line search alpha, max atom move = 1 1.92752e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21585 | 0.21585 | 0.21585 | 0.0 | 79.71 Neigh | 0.012468 | 0.012468 | 0.012468 | 0.0 | 4.60 Comm | 0.010695 | 0.010695 | 0.010695 | 0.0 | 3.95 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.17 Other | | 0.03121 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023640 -516.82441 -516.82441 -302.63826 -508.21471 71.676163 -471.37622 -516.82441 0 1023700 -516.82515 -516.82515 -10.887537 -5.8110863 -9.1756876 -17.675837 -516.82515 0 1023800 -516.82518 -516.82518 -0.91573075 -0.60314506 -0.27570251 -1.8683447 -516.82518 0 1023900 -516.82518 -516.82518 -0.066645266 0.13641086 -0.29430928 -0.042037373 -516.82518 0 1023997 -516.82518 -516.82518 0.0030554505 0.012204395 0.0025925041 -0.0056305477 -516.82518 0 Loop time of 0.18235 on 1 procs for 357 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 = -516.824406467 -516.82517591 -516.82517591 Force two-norm initial, final = 0.563759 1.9824e-05 Force max component initial, final = 0.403402 9.68686e-06 Final line search alpha, max atom move = 1 9.68686e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14487 | 0.14487 | 0.14487 | 0.0 | 79.45 Neigh | 0.010158 | 0.010158 | 0.010158 | 0.0 | 5.57 Comm | 0.0068738 | 0.0068738 | 0.0068738 | 0.0 | 3.77 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.16 Other | | 0.02011 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 1023997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023997 -516.81438 -516.81438 -294.00891 -758.57836 117.7463 -241.19467 -516.81438 0 1024000 -516.81448 -516.81448 -8.790234 10.852238 -23.701395 -13.521544 -516.81448 0 1024100 -516.81462 -516.81462 -24.411216 -19.404617 -19.784385 -34.044645 -516.81462 0 1024200 -516.81462 -516.81462 1.2230535 0.66527453 1.1319838 1.8719022 -516.81462 0 1024300 -516.81462 -516.81462 -0.061520144 -0.035480974 -0.056377777 -0.092701681 -516.81462 0 1024400 -516.81462 -516.81462 0.0012313162 0.0012865818 0.0012468711 0.0011604956 -516.81462 0 1024444 -516.81462 -516.81462 -3.3153704e-06 2.9367013e-05 -5.1188196e-05 1.1875072e-05 -516.81462 0 Loop time of 0.229648 on 1 procs for 447 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 = -516.814384121 -516.814619928 -516.814619928 Force two-norm initial, final = 0.640311 7.24648e-08 Force max component initial, final = 0.602006 4.06105e-08 Final line search alpha, max atom move = 1 4.06105e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1884 | 0.1884 | 0.1884 | 0.0 | 82.04 Neigh | 0.0062623 | 0.0062623 | 0.0062623 | 0.0 | 2.73 Comm | 0.0082772 | 0.0082772 | 0.0082772 | 0.0 | 3.60 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.04 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.16 Other | | 0.02625 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 1024444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024444 -516.77723 -516.77723 -200.88455 -769.79538 124.44214 42.699581 -516.77723 0 1024500 -516.77736 -516.77736 -2.5248202 -2.1642332 -0.87714302 -4.5330845 -516.77736 0 1024600 -516.77736 -516.77736 -0.26236305 -0.59885038 0.25022736 -0.43846613 -516.77736 0 1024700 -516.77736 -516.77736 -0.12475314 -0.18404266 -0.28857869 0.098361923 -516.77736 0 1024800 -516.77736 -516.77736 0.013074551 0.014566094 0.17028172 -0.14562416 -516.77736 0 1024900 -516.77736 -516.77736 0.004556653 0.0051095577 0.0042149543 0.004345447 -516.77736 0 1025000 -516.77736 -516.77736 5.7015303e-06 -5.5493724e-05 -3.1228037e-05 0.00010382635 -516.77736 0 1025100 -516.77736 -516.77736 -3.1581731e-07 5.4401937e-07 -1.323532e-08 -1.478236e-06 -516.77736 0 1025136 -516.77736 -516.77736 -1.1728202e-08 1.0497654e-08 -1.9580754e-08 -2.6101505e-08 -516.77736 0 Loop time of 0.31957 on 1 procs for 692 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 = -516.777229616 -516.777355661 -516.777355661 Force two-norm initial, final = 0.620237 3.57326e-11 Force max component initial, final = 0.610801 2.07073e-11 Final line search alpha, max atom move = 1 2.07073e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26964 | 0.26964 | 0.26964 | 0.0 | 84.37 Neigh | 0.0026927 | 0.0026927 | 0.0026927 | 0.0 | 0.84 Comm | 0.011106 | 0.011106 | 0.011106 | 0.0 | 3.48 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.17 Other | | 0.03549 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025136 -516.7224 -516.7224 -24.166618 -531.37299 92.456684 366.41645 -516.7224 0 1025200 -516.72307 -516.72307 -22.25475 -65.117882 -5.3647774 3.7184096 -516.72307 0 1025300 -516.72308 -516.72308 -3.3038869 3.0483551 -4.6694171 -8.2905986 -516.72308 0 1025400 -516.72309 -516.72309 -0.6470981 -0.89211565 -0.97393653 -0.075242104 -516.72309 0 1025500 -516.72309 -516.72309 -0.0019611104 -0.015594131 0.014477356 -0.0047665558 -516.72309 0 1025600 -516.72309 -516.72309 -0.017618717 -0.023139798 -0.014405073 -0.015311281 -516.72309 0 1025700 -516.72309 -516.72309 -8.8284456e-06 -2.9113747e-05 -6.4489948e-06 9.0774053e-06 -516.72309 0 1025743 -516.72309 -516.72309 5.7203828e-06 4.1929979e-06 6.002245e-06 6.9659054e-06 -516.72309 0 Loop time of 0.281042 on 1 procs for 607 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.722403252 -516.723085191 -516.723085191 Force two-norm initial, final = 0.527834 1.36333e-08 Force max component initial, final = 0.421583 5.52598e-09 Final line search alpha, max atom move = 1 5.52598e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22546 | 0.22546 | 0.22546 | 0.0 | 80.22 Neigh | 0.013105 | 0.013105 | 0.013105 | 0.0 | 4.66 Comm | 0.010851 | 0.010851 | 0.010851 | 0.0 | 3.86 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.16 Other | | 0.03109 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1025743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025743 -516.66098 -516.66098 69.501258 -416.33498 37.847507 586.99124 -516.66098 0 1025800 -516.66252 -516.66252 -26.831501 -16.183944 -16.757958 -47.5526 -516.66252 0 1025900 -516.66256 -516.66256 -0.9784644 -2.0416752 0.20214764 -1.0958656 -516.66256 0 1026000 -516.66256 -516.66256 0.17631232 0.034555236 0.12323996 0.37114177 -516.66256 0 1026100 -516.66256 -516.66256 0.34048323 0.21601843 0.50824192 0.29718934 -516.66256 0 1026185 -516.66256 -516.66256 -0.012192401 -0.01395079 -0.010868855 -0.011757557 -516.66256 0 Loop time of 0.221508 on 1 procs for 442 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 = -516.660979502 -516.662560724 -516.662560724 Force two-norm initial, final = 0.593171 1.71811e-05 Force max component initial, final = 0.465734 1.10724e-05 Final line search alpha, max atom move = 1 1.10724e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17051 | 0.17051 | 0.17051 | 0.0 | 76.98 Neigh | 0.017396 | 0.017396 | 0.017396 | 0.0 | 7.85 Comm | 0.0090773 | 0.0090773 | 0.0090773 | 0.0 | 4.10 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.16 Other | | 0.02411 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1026185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026185 -516.6043 -516.6043 175.12332 -218.98599 -25.681275 770.03723 -516.6043 0 1026200 -516.60662 -516.60662 -69.342489 -523.2689 190.06496 125.17648 -516.60662 0 1026300 -516.60715 -516.60715 -35.027614 -22.808981 -44.207744 -38.066118 -516.60715 0 1026400 -516.60715 -516.60715 0.80033863 -0.70540487 0.95871706 2.1477037 -516.60715 0 1026500 -516.60715 -516.60715 0.068610267 -0.11865868 0.081626129 0.24286335 -516.60715 0 1026577 -516.60715 -516.60715 -0.065225992 -0.035679292 -0.099522688 -0.060475995 -516.60715 0 Loop time of 0.192251 on 1 procs for 392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.604303976 -516.607153357 -516.607153357 Force two-norm initial, final = 0.667818 9.67845e-05 Force max component initial, final = 0.61106 7.89976e-05 Final line search alpha, max atom move = 1 7.89976e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14779 | 0.14779 | 0.14779 | 0.0 | 76.87 Neigh | 0.015422 | 0.015422 | 0.015422 | 0.0 | 8.02 Comm | 0.0077856 | 0.0077856 | 0.0077856 | 0.0 | 4.05 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.17 Other | | 0.02087 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1026577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026577 -516.56583 -516.56583 314.42487 78.164291 -90.783135 955.89346 -516.56583 0 1026600 -516.57006 -516.57006 10.970353 -20.436064 119.0946 -65.747478 -516.57006 0 1026700 -516.57068 -516.57068 10.348398 -0.49332194 19.088633 12.449883 -516.57068 0 1026800 -516.57072 -516.57072 0.091237257 1.0877249 0.066838598 -0.88085174 -516.57072 0 1026900 -516.57072 -516.57072 0.0091631781 0.022160601 0.0058473432 -0.00051841043 -516.57072 0 1027000 -516.57072 -516.57072 0.0019852977 0.0031708242 0.0017608036 0.0010242653 -516.57072 0 1027100 -516.57072 -516.57072 5.9467324e-06 9.5463505e-06 8.8503052e-06 -5.5645856e-07 -516.57072 0 1027200 -516.57072 -516.57072 -1.2341647e-08 -1.4121965e-08 -1.4058477e-08 -8.8444983e-09 -516.57072 0 1027248 -516.57072 -516.57072 1.1759957e-09 -2.5025842e-09 -1.5494013e-10 6.1855113e-09 -516.57072 0 Loop time of 0.329049 on 1 procs for 671 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 = -516.565829697 -516.570715372 -516.570715372 Force two-norm initial, final = 0.804876 6.10091e-12 Force max component initial, final = 0.758758 4.90994e-12 Final line search alpha, max atom move = 1 4.90994e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25467 | 0.25467 | 0.25467 | 0.0 | 77.40 Neigh | 0.023651 | 0.023651 | 0.023651 | 0.0 | 7.19 Comm | 0.013505 | 0.013505 | 0.013505 | 0.0 | 4.10 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.04 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.15 Other | | 0.0366 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027248 -516.5579 -516.5579 339.89903 275.05739 -131.8168 876.4565 -516.5579 0 1027300 -516.56142 -516.56142 -26.803306 -35.293891 -35.807236 -9.3087897 -516.56142 0 1027400 -516.56164 -516.56164 0.31761212 0.88306488 -1.1392452 1.2090167 -516.56164 0 1027500 -516.56164 -516.56164 1.5518996 1.8983814 3.2755815 -0.51826415 -516.56164 0 1027600 -516.56164 -516.56164 0.023306705 -0.0071098928 0.045236876 0.031793133 -516.56164 0 1027700 -516.56164 -516.56164 0.0019458953 -0.00204552 0.0036562941 0.0042269119 -516.56164 0 1027800 -516.56164 -516.56164 -5.0841948e-06 -4.1981481e-06 -3.7183989e-06 -7.3360375e-06 -516.56164 0 1027900 -516.56164 -516.56164 8.8889974e-07 1.2370934e-06 5.8237178e-07 8.4723402e-07 -516.56164 0 1027977 -516.56164 -516.56164 1.2114997e-08 6.0287869e-09 1.6077987e-08 1.4238217e-08 -516.56164 0 Loop time of 0.37796 on 1 procs for 729 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 = -516.557896306 -516.561644683 -516.561644683 Force two-norm initial, final = 0.771185 2.80447e-11 Force max component initial, final = 0.696032 1.27746e-11 Final line search alpha, max atom move = 1 1.27746e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29679 | 0.29679 | 0.29679 | 0.0 | 78.52 Neigh | 0.02546 | 0.02546 | 0.02546 | 0.0 | 6.74 Comm | 0.014554 | 0.014554 | 0.014554 | 0.0 | 3.85 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.16 Other | | 0.04046 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 1027977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027977 -516.5664 -516.5664 225.15698 265.03851 -153.08348 563.5159 -516.5664 0 1028000 -516.56758 -516.56758 32.735022 -9.7711894 94.30517 13.671084 -516.56758 0 1028100 -516.56779 -516.56779 2.4872195 1.9639304 2.152917 3.3448112 -516.56779 0 1028200 -516.5678 -516.5678 -2.5585297 -3.343087 -7.0758123 2.7433101 -516.5678 0 1028300 -516.5678 -516.5678 0.013130157 -0.016498404 0.041585541 0.014303334 -516.5678 0 1028400 -516.5678 -516.5678 -0.0030455398 -0.0010540796 -0.0033524921 -0.0047300479 -516.5678 0 1028500 -516.5678 -516.5678 0.0010626799 0.0014801261 0.0013288243 0.00037908935 -516.5678 0 1028600 -516.5678 -516.5678 -0.00023168 -0.0012849872 7.6772257e-05 0.00051317499 -516.5678 0 1028649 -516.5678 -516.5678 -0.00010305453 -0.00028607166 -0.00016632934 0.00014323742 -516.5678 0 Loop time of 0.382196 on 1 procs for 672 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 = -516.56639773 -516.567803258 -516.567803258 Force two-norm initial, final = 0.529598 2.89093e-07 Force max component initial, final = 0.447694 2.27305e-07 Final line search alpha, max atom move = 1 2.27305e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29984 | 0.29984 | 0.29984 | 0.0 | 78.45 Neigh | 0.023874 | 0.023874 | 0.023874 | 0.0 | 6.25 Comm | 0.014795 | 0.014795 | 0.014795 | 0.0 | 3.87 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.18 Other | | 0.0429 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1028649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028649 -516.57471 -516.57471 131.42473 211.77944 -133.45259 315.94732 -516.57471 0 1028700 -516.5751 -516.5751 2.5459724 6.7910708 5.2609273 -4.4140808 -516.5751 0 1028800 -516.57513 -516.57513 1.0458329 2.1101757 0.81367034 0.21365266 -516.57513 0 1028900 -516.57513 -516.57513 0.10253625 0.82440548 -0.19557122 -0.32122552 -516.57513 0 1029000 -516.57513 -516.57513 -0.039335559 -0.24663068 0.14712007 -0.018496067 -516.57513 0 1029100 -516.57513 -516.57513 -0.015408035 -0.00029286177 0.0064163757 -0.05234762 -516.57513 0 1029200 -516.57513 -516.57513 -0.016542488 -0.012181277 0.015340059 -0.052786246 -516.57513 0 1029300 -516.57513 -516.57513 -0.019538115 -0.051297841 0.002305793 -0.0096222981 -516.57513 0 1029388 -516.57513 -516.57513 0.0012392775 0.004827918 -0.00088033807 -0.0002297474 -516.57513 0 Loop time of 0.393736 on 1 procs for 739 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 = -516.574712022 -516.575126399 -516.575126399 Force two-norm initial, final = 0.330278 7.25488e-06 Force max component initial, final = 0.251067 3.83666e-06 Final line search alpha, max atom move = 1 3.83666e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3187 | 0.3187 | 0.3187 | 0.0 | 80.94 Neigh | 0.015181 | 0.015181 | 0.015181 | 0.0 | 3.86 Comm | 0.014587 | 0.014587 | 0.014587 | 0.0 | 3.70 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.16 Other | | 0.04453 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1029388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029388 -516.57405 -516.57405 -19.23543 -34.458556 22.758331 -46.006064 -516.57405 0 1029400 -516.57406 -516.57406 2.1975219 -2.6297647 3.2863648 5.9359655 -516.57406 0 1029500 -516.57406 -516.57406 0.25186351 0.23074592 0.32466725 0.20017736 -516.57406 0 1029600 -516.57406 -516.57406 -0.0038066121 -0.0037230509 -0.0046430066 -0.0030537787 -516.57406 0 1029700 -516.57406 -516.57406 6.3773405e-05 0.00018702265 -0.00031938264 0.00032368021 -516.57406 0 1029800 -516.57406 -516.57406 1.0927719e-06 2.866452e-06 1.5586641e-06 -1.1468004e-06 -516.57406 0 1029900 -516.57406 -516.57406 7.1277698e-08 3.9085356e-08 8.5686214e-08 8.9061523e-08 -516.57406 0 1029940 -516.57406 -516.57406 7.6479448e-09 1.0080072e-08 1.0173033e-08 2.6907294e-09 -516.57406 0 Loop time of 0.276467 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.574050774 -516.574059661 -516.574059661 Force two-norm initial, final = 0.0505006 1.84268e-11 Force max component initial, final = 0.036563 8.0847e-12 Final line search alpha, max atom move = 1 8.0847e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23314 | 0.23314 | 0.23314 | 0.0 | 84.33 Neigh | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.39 Comm | 0.0095761 | 0.0095761 | 0.0095761 | 0.0 | 3.46 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.16 Other | | 0.03215 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029940 -516.56532 -516.56532 -125.71481 -202.48087 157.50916 -332.1727 -516.56532 0 1030000 -516.56582 -516.56582 -9.6070149 -19.792836 0.050273909 -9.0784829 -516.56582 0 1030100 -516.56584 -516.56584 1.7478139 0.85686167 0.62617848 3.7604015 -516.56584 0 1030200 -516.56584 -516.56584 -0.21621328 -0.10952229 -0.30084279 -0.23827475 -516.56584 0 1030300 -516.56584 -516.56584 0.078951834 0.19111107 0.057982272 -0.01223784 -516.56584 0 1030357 -516.56584 -516.56584 -0.017629947 -0.017884952 -0.0034789487 -0.03152594 -516.56584 0 Loop time of 0.211019 on 1 procs for 417 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 = -516.56531623 -516.565837064 -516.565837064 Force two-norm initial, final = 0.344096 2.9384e-05 Force max component initial, final = 0.263987 2.50545e-05 Final line search alpha, max atom move = 1 2.50545e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16869 | 0.16869 | 0.16869 | 0.0 | 79.94 Neigh | 0.011328 | 0.011328 | 0.011328 | 0.0 | 5.37 Comm | 0.0078776 | 0.0078776 | 0.0078776 | 0.0 | 3.73 Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.03 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.16 Other | | 0.02272 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1030357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030357 -516.56027 -516.56027 -185.66083 -206.43751 166.81376 -517.35874 -516.56027 0 1030400 -516.56159 -516.56159 -30.455981 -25.6152 -34.961717 -30.791027 -516.56159 0 1030500 -516.56168 -516.56168 1.4794447 3.9111823 3.0940221 -2.5668702 -516.56168 0 1030600 -516.56168 -516.56168 -1.7526385 -5.193328 -2.6584773 2.5938899 -516.56168 0 1030700 -516.56168 -516.56168 -0.033923348 -0.070803809 -0.02506733 -0.0058989051 -516.56168 0 1030800 -516.56168 -516.56168 0.0016392114 0.0018458681 0.0013517387 0.0017200274 -516.56168 0 1030900 -516.56168 -516.56168 0.00019457099 0.00013378726 0.00024884667 0.00020107904 -516.56168 0 1031000 -516.56168 -516.56168 3.2168376e-09 9.4252802e-08 2.0609029e-07 -2.9069258e-07 -516.56168 0 1031033 -516.56168 -516.56168 -2.1256071e-08 1.5275035e-08 -8.2812198e-09 -7.0762027e-08 -516.56168 0 Loop time of 0.356919 on 1 procs for 676 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 = -516.560269524 -516.561684209 -516.561684209 Force two-norm initial, final = 0.481601 6.09585e-11 Force max component initial, final = 0.411103 5.62279e-11 Final line search alpha, max atom move = 1 5.62279e-11 Iterations, force evaluations = 676 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28219 | 0.28219 | 0.28219 | 0.0 | 79.06 Neigh | 0.021432 | 0.021432 | 0.021432 | 0.0 | 6.00 Comm | 0.013694 | 0.013694 | 0.013694 | 0.0 | 3.84 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.15 Other | | 0.03895 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1031033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031033 -516.57178 -516.57178 -275.09675 -206.87547 148.42811 -766.84288 -516.57178 0 1031100 -516.57504 -516.57504 4.2224645 7.6620212 7.245783 -2.2404105 -516.57504 0 1031200 -516.57515 -516.57515 0.40211445 0.43252175 0.53791596 0.23590565 -516.57515 0 1031300 -516.57515 -516.57515 0.11053861 0.058733343 -0.054664604 0.32754709 -516.57515 0 1031400 -516.57515 -516.57515 -0.085543742 -0.1575869 -0.11326141 0.014217081 -516.57515 0 1031500 -516.57515 -516.57515 -4.3333952e-05 0.00015517228 -7.2187792e-07 -0.00028445226 -516.57515 0 1031600 -516.57515 -516.57515 -9.2707458e-07 1.266024e-05 -7.8710681e-07 -1.4654356e-05 -516.57515 0 1031687 -516.57515 -516.57515 -1.0154321e-09 1.8884698e-08 1.0935893e-09 -2.3024584e-08 -516.57515 0 Loop time of 0.378108 on 1 procs for 654 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 = -516.571777438 -516.575149184 -516.575149184 Force two-norm initial, final = 0.674489 4.46348e-11 Force max component initial, final = 0.609201 1.82905e-11 Final line search alpha, max atom move = 1 1.82905e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29078 | 0.29078 | 0.29078 | 0.0 | 76.90 Neigh | 0.026359 | 0.026359 | 0.026359 | 0.0 | 6.97 Comm | 0.015532 | 0.015532 | 0.015532 | 0.0 | 4.11 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.16 Other | | 0.04472 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1031687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031687 -516.61051 -516.61051 -293.94981 -90.631067 83.901739 -875.12009 -516.61051 0 1031700 -516.61357 -516.61357 -32.09359 -130.04072 4.305106 29.454842 -516.61357 0 1031800 -516.61432 -516.61432 24.8534 13.581833 20.48709 40.491277 -516.61432 0 1031900 -516.61434 -516.61434 0.68216454 -0.60960651 1.2359867 1.4201135 -516.61434 0 1032000 -516.61434 -516.61434 0.094839133 0.12037847 0.091592822 0.072546109 -516.61434 0 1032015 -516.61434 -516.61434 -0.01835706 -0.028346772 -0.0048007812 -0.021923626 -516.61434 0 Loop time of 0.186016 on 1 procs for 328 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 = -516.610506459 -516.614344357 -516.614344357 Force two-norm initial, final = 0.742552 5.08816e-05 Force max component initial, final = 0.694956 2.25047e-05 Final line search alpha, max atom move = 1 2.25047e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13283 | 0.13283 | 0.13283 | 0.0 | 71.41 Neigh | 0.024543 | 0.024543 | 0.024543 | 0.0 | 13.19 Comm | 0.0081375 | 0.0081375 | 0.0081375 | 0.0 | 4.37 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.16 Other | | 0.02015 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1032015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032015 -516.66639 -516.66639 -155.95621 196.96299 19.784949 -684.61657 -516.66639 0 1032100 -516.66856 -516.66856 0.39378368 1.4178449 3.2257086 -3.4622025 -516.66856 0 1032200 -516.66862 -516.66862 -7.1920887 -5.2125486 -7.6789514 -8.6847659 -516.66862 0 1032300 -516.66862 -516.66862 0.39462745 0.89799908 0.0088053593 0.27707792 -516.66862 0 1032400 -516.66862 -516.66862 0.0056818477 0.029393834 -0.0050682378 -0.0072800528 -516.66862 0 1032463 -516.66862 -516.66862 -0.00011033972 -0.00017274442 -0.00021428771 5.6012981e-05 -516.66862 0 Loop time of 0.252814 on 1 procs for 448 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.666388455 -516.668617879 -516.668617879 Force two-norm initial, final = 0.597995 5.68258e-07 Force max component initial, final = 0.543489 1.70084e-07 Final line search alpha, max atom move = 1 1.70084e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18958 | 0.18958 | 0.18958 | 0.0 | 74.99 Neigh | 0.023106 | 0.023106 | 0.023106 | 0.0 | 9.14 Comm | 0.010587 | 0.010587 | 0.010587 | 0.0 | 4.19 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.16 Other | | 0.02906 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1032463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032463 -516.72451 -516.72451 -56.066533 390.70698 -40.769856 -518.13672 -516.72451 0 1032500 -516.72567 -516.72567 8.7315815 8.849261 8.7178741 8.6276092 -516.72567 0 1032600 -516.72575 -516.72575 -1.8862085 -1.6188668 -2.7637095 -1.2760492 -516.72575 0 1032700 -516.72575 -516.72575 0.13007115 0.68218814 0.27085202 -0.5628267 -516.72575 0 1032800 -516.72575 -516.72575 -0.11662317 -0.082451616 0.05174686 -0.31916477 -516.72575 0 1032835 -516.72575 -516.72575 0.0007453419 -0.0020158872 -0.002434784 0.0066866969 -516.72575 0 Loop time of 0.189577 on 1 procs for 372 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 = -516.724506821 -516.725749449 -516.725749449 Force two-norm initial, final = 0.536152 1.58629e-05 Force max component initial, final = 0.411245 5.30773e-06 Final line search alpha, max atom move = 1 5.30773e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14753 | 0.14753 | 0.14753 | 0.0 | 77.82 Neigh | 0.012552 | 0.012552 | 0.012552 | 0.0 | 6.62 Comm | 0.0075209 | 0.0075209 | 0.0075209 | 0.0 | 3.97 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.18 Other | | 0.02157 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9442 ave 9442 max 9442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9442 Ave neighs/atom = 81.3966 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 : 1032835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032835 -516.77488 -516.77488 29.995327 512.47494 -93.965789 -328.52317 -516.77488 0 1032900 -516.77539 -516.77539 -0.017869499 5.2805874 -5.4646061 0.13041025 -516.77539 0 1033000 -516.7754 -516.7754 0.04990686 1.2463068 -1.725877 0.62929073 -516.7754 0 1033100 -516.7754 -516.7754 -0.40037685 0.22197852 -0.70978559 -0.71332347 -516.7754 0 1033200 -516.7754 -516.7754 0.026212899 0.033055518 -0.050409516 0.095992696 -516.7754 0 1033300 -516.7754 -516.7754 0.00039385884 0.00103662 0.00070997759 -0.00056502107 -516.7754 0 1033400 -516.7754 -516.7754 -7.65231e-05 -0.00014114676 -0.0021740583 0.0020856357 -516.7754 0 1033500 -516.7754 -516.7754 -6.9889304e-07 -1.1836845e-06 5.3508189e-06 -6.2638135e-06 -516.7754 0 1033600 -516.7754 -516.7754 1.8967092e-08 -2.5230125e-07 -1.1393649e-07 4.2313901e-07 -516.7754 0 1033692 -516.7754 -516.7754 6.8395087e-09 1.9273873e-08 5.8427809e-09 -4.5981274e-09 -516.7754 0 Loop time of 0.415768 on 1 procs for 857 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.774877748 -516.775404047 -516.775404047 Force two-norm initial, final = 0.497376 1.719e-11 Force max component initial, final = 0.406707 1.52923e-11 Final line search alpha, max atom move = 1 1.52923e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34241 | 0.34241 | 0.34241 | 0.0 | 82.36 Neigh | 0.010055 | 0.010055 | 0.010055 | 0.0 | 2.42 Comm | 0.015094 | 0.015094 | 0.015094 | 0.0 | 3.63 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.17 Other | | 0.04738 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9455 ave 9455 max 9455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9455 Ave neighs/atom = 81.5086 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 : 1033692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033692 -516.80707 -516.80707 207.77752 785.65375 -125.66764 -36.653555 -516.80707 0 1033700 -516.80717 -516.80717 3.1195692 3.8074323 2.9358275 2.6154477 -516.80717 0 1033800 -516.80718 -516.80718 -0.26600773 1.1286932 -2.3209682 0.39425183 -516.80718 0 1033900 -516.80718 -516.80718 0.30243421 0.49062566 0.45142759 -0.03475062 -516.80718 0 1034000 -516.80718 -516.80718 0.030352402 0.1385613 0.094358787 -0.14186288 -516.80718 0 1034100 -516.80718 -516.80718 -0.0031340941 0.0056330066 -0.0079746007 -0.0070606882 -516.80718 0 1034200 -516.80718 -516.80718 -0.0011575509 -0.0010207137 -0.0013861359 -0.0010658031 -516.80718 0 1034300 -516.80718 -516.80718 -2.1072247e-06 -2.1264613e-06 -2.8481986e-06 -1.3470143e-06 -516.80718 0 1034400 -516.80718 -516.80718 -6.0366635e-08 -2.6617085e-08 -9.5347761e-08 -5.9135059e-08 -516.80718 0 1034499 -516.80718 -516.80718 4.1798983e-09 1.2902108e-08 -6.7550305e-09 6.3926173e-09 -516.80718 0 Loop time of 0.387119 on 1 procs for 807 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.807068562 -516.80717683 -516.80717683 Force two-norm initial, final = 0.632192 1.27433e-11 Force max component initial, final = 0.623487 1.0237e-11 Final line search alpha, max atom move = 1 1.0237e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32558 | 0.32558 | 0.32558 | 0.0 | 84.10 Neigh | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.12 Comm | 0.013885 | 0.013885 | 0.013885 | 0.0 | 3.59 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.04 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.17 Other | | 0.04641 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 1034499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034499 -516.81267 -516.81267 257.28805 690.88855 -117.58852 198.56411 -516.81267 0 1034500 -516.81273 -516.81273 -180.53872 -29.828878 -318.95826 -192.82902 -516.81273 0 1034600 -516.8129 -516.8129 -1.5266673 1.6892953 -2.0709567 -4.1983405 -516.8129 0 1034700 -516.8129 -516.8129 -0.40995189 0.41908982 -0.81842007 -0.83052543 -516.8129 0 1034800 -516.8129 -516.8129 -0.31372842 0.0060897313 -0.017545974 -0.92972903 -516.8129 0 1034900 -516.8129 -516.8129 -0.01658263 -0.0070755842 0.064688786 -0.10736109 -516.8129 0 1035000 -516.8129 -516.8129 -0.018340951 -0.013052837 -0.020402308 -0.021567707 -516.8129 0 1035100 -516.8129 -516.8129 1.3529254e-05 -4.2224873e-05 6.546165e-06 7.6266469e-05 -516.8129 0 1035200 -516.8129 -516.8129 1.582368e-05 1.4949082e-05 2.1968175e-05 1.0553784e-05 -516.8129 0 1035208 -516.8129 -516.8129 3.3967063e-08 5.6108513e-07 1.3136037e-06 -1.7727876e-06 -516.8129 0 Loop time of 0.312049 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.812666761 -516.812897397 -516.812897397 Force two-norm initial, final = 0.580581 8.57129e-09 Force max component initial, final = 0.548338 2.47251e-09 Final line search alpha, max atom move = 1 2.47251e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25648 | 0.25648 | 0.25648 | 0.0 | 82.19 Neigh | 0.0082841 | 0.0082841 | 0.0082841 | 0.0 | 2.65 Comm | 0.011578 | 0.011578 | 0.011578 | 0.0 | 3.71 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.04 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.16 Other | | 0.03508 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 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 : 1035208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035208 -516.79354 -516.79354 293.75817 489.57094 -48.122988 439.82656 -516.79354 0 1035300 -516.79441 -516.79441 1.3974626 -2.1398073 3.2552877 3.0769073 -516.79441 0 1035400 -516.79442 -516.79442 -3.1019035 -4.6869761 -0.78311694 -3.8356175 -516.79442 0 1035500 -516.79442 -516.79442 0.22733349 0.551135 0.83789789 -0.70703244 -516.79442 0 1035600 -516.79442 -516.79442 -0.38156098 -0.96397397 0.068573906 -0.24928286 -516.79442 0 1035700 -516.79442 -516.79442 -0.035592934 -0.049276178 -0.023739988 -0.033762637 -516.79442 0 1035747 -516.79442 -516.79442 -0.020570797 -0.025185275 -0.01935398 -0.017173138 -516.79442 0 Loop time of 0.266553 on 1 procs for 539 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 = -516.793541826 -516.7944198 -516.7944198 Force two-norm initial, final = 0.537563 2.92543e-05 Force max component initial, final = 0.38862 1.99933e-05 Final line search alpha, max atom move = 1 1.99933e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21166 | 0.21166 | 0.21166 | 0.0 | 79.41 Neigh | 0.014438 | 0.014438 | 0.014438 | 0.0 | 5.42 Comm | 0.010538 | 0.010538 | 0.010538 | 0.0 | 3.95 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.17 Other | | 0.02938 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 61 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035747 -516.76073 -516.76073 507.68336 606.61471 118.82347 797.61192 -516.76073 0 1035800 -516.76347 -516.76347 9.6039098 50.045134 -2.9934894 -18.239915 -516.76347 0 1035900 -516.76359 -516.76359 -2.2661499 -1.4603028 -3.1945639 -2.143583 -516.76359 0 1036000 -516.7636 -516.7636 -0.12608686 -0.15058129 -0.27454411 0.046864802 -516.7636 0 1036100 -516.7636 -516.7636 0.0020666857 0.11839185 -0.031511343 -0.08068045 -516.7636 0 1036200 -516.7636 -516.7636 7.848169e-05 0.00051352823 0.00085654028 -0.0011346234 -516.7636 0 1036294 -516.7636 -516.7636 6.6914742e-07 -9.8743316e-07 2.3128668e-06 6.8200866e-07 -516.7636 0 Loop time of 0.250465 on 1 procs for 547 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 = -516.760731266 -516.763596118 -516.763596118 Force two-norm initial, final = 0.830817 4.63216e-09 Force max component initial, final = 0.633282 1.8371e-09 Final line search alpha, max atom move = 1 1.8371e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19286 | 0.19286 | 0.19286 | 0.0 | 77.00 Neigh | 0.018208 | 0.018208 | 0.018208 | 0.0 | 7.27 Comm | 0.010711 | 0.010711 | 0.010711 | 0.0 | 4.28 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.17 Other | | 0.02819 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 1036294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036294 -516.72715 -516.72715 537.48959 578.9936 137.09484 896.38032 -516.72715 0 1036300 -516.7296 -516.7296 0.41456844 200.24469 -303.60059 104.59961 -516.7296 0 1036400 -516.73069 -516.73069 7.6398701 -0.84631627 15.177438 8.5884888 -516.73069 0 1036500 -516.73069 -516.73069 -0.065912403 0.45245744 -0.28876835 -0.36142629 -516.73069 0 1036600 -516.73069 -516.73069 0.78107482 1.3912799 0.18962861 0.76231599 -516.73069 0 1036700 -516.73069 -516.73069 -0.00062798882 0.00052095995 -0.0035023976 0.0010974712 -516.73069 0 1036770 -516.73069 -516.73069 -0.00011282236 -7.4860891e-05 -0.00018327308 -8.0333111e-05 -516.73069 0 Loop time of 0.208855 on 1 procs for 476 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.727152773 -516.730690802 -516.730690802 Force two-norm initial, final = 0.891052 3.5436e-07 Force max component initial, final = 0.711981 1.45631e-07 Final line search alpha, max atom move = 1 1.45631e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16191 | 0.16191 | 0.16191 | 0.0 | 77.52 Neigh | 0.013714 | 0.013714 | 0.013714 | 0.0 | 6.57 Comm | 0.0087645 | 0.0087645 | 0.0087645 | 0.0 | 4.20 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.03 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.16 Other | | 0.02407 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1036770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036770 -516.69292 -516.69292 265.84456 32.42673 34.614453 730.49251 -516.69292 0 1036800 -516.69515 -516.69515 -60.281139 -2.700414 -44.886273 -133.25673 -516.69515 0 1036900 -516.69538 -516.69538 6.8462535 8.4440817 3.7279923 8.3666865 -516.69538 0 1037000 -516.69539 -516.69539 0.0076131021 0.98133538 0.71899654 -1.6774926 -516.69539 0 1037100 -516.69539 -516.69539 -0.14556272 -0.14094366 -0.18451459 -0.1112299 -516.69539 0 1037200 -516.69539 -516.69539 0.024701063 0.045075083 0.0080755785 0.020952528 -516.69539 0 1037300 -516.69539 -516.69539 0.025057107 0.035381499 0.037377117 0.002412704 -516.69539 0 1037400 -516.69539 -516.69539 0.00018281141 -0.00010132042 0.00034216789 0.00030758675 -516.69539 0 1037500 -516.69539 -516.69539 1.8491738e-05 0.00014453519 -0.00036170195 0.00027264198 -516.69539 0 1037600 -516.69539 -516.69539 1.7384307e-09 -2.5075687e-09 1.4295344e-10 7.5799075e-09 -516.69539 0 1037615 -516.69539 -516.69539 1.5389683e-08 8.1179211e-08 -7.0459961e-08 3.5449798e-08 -516.69539 0 Loop time of 0.362721 on 1 procs for 845 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 = -516.692915157 -516.695385925 -516.695385925 Force two-norm initial, final = 0.618135 9.26017e-11 Force max component initial, final = 0.580451 6.45217e-11 Final line search alpha, max atom move = 1 6.45217e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28401 | 0.28401 | 0.28401 | 0.0 | 78.30 Neigh | 0.020268 | 0.020268 | 0.020268 | 0.0 | 5.59 Comm | 0.015167 | 0.015167 | 0.015167 | 0.0 | 4.18 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.18 Other | | 0.04253 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1037615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037615 -516.65727 -516.65727 -14.064961 -502.48627 -103.99422 564.28561 -516.65727 0 1037700 -516.65879 -516.65879 -62.872606 -23.327989 -102.91927 -62.370564 -516.65879 0 1037800 -516.65879 -516.65879 -0.26800693 -0.20738445 -0.084571453 -0.51206489 -516.65879 0 1037900 -516.65879 -516.65879 -0.23670449 -0.12623427 -0.22528112 -0.35859809 -516.65879 0 1038000 -516.65879 -516.65879 -0.21846942 -0.11823688 -0.37513198 -0.16203939 -516.65879 0 1038100 -516.65879 -516.65879 -0.00047222336 0.0022729554 -0.0017753104 -0.0019143151 -516.65879 0 1038139 -516.65879 -516.65879 0.0091638672 0.0084605743 0.013997581 0.0050334466 -516.65879 0 Loop time of 0.232702 on 1 procs for 524 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.657265305 -516.658794337 -516.658794337 Force two-norm initial, final = 0.627114 1.36424e-05 Force max component initial, final = 0.448494 1.1126e-05 Final line search alpha, max atom move = 1 1.1126e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18622 | 0.18622 | 0.18622 | 0.0 | 80.02 Neigh | 0.010928 | 0.010928 | 0.010928 | 0.0 | 4.70 Comm | 0.0090501 | 0.0090501 | 0.0090501 | 0.0 | 3.89 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.03 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.16 Other | | 0.02606 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1038139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038139 -516.61912 -516.61912 -190.0207 -831.78397 -233.50171 495.22359 -516.61912 0 1038200 -516.62028 -516.62028 -4.9858411 -6.1216015 -1.6201819 -7.2157398 -516.62028 0 1038300 -516.62032 -516.62032 -0.011465366 -0.15201423 0.97359455 -0.85597642 -516.62032 0 1038400 -516.62032 -516.62032 -0.024762288 -0.050614956 -0.022364966 -0.0013069422 -516.62032 0 1038500 -516.62032 -516.62032 0.013693572 0.0054845254 0.0078552155 0.027740976 -516.62032 0 1038578 -516.62032 -516.62032 0.0033995723 0.006901388 0.0013738629 0.001923466 -516.62032 0 Loop time of 0.210468 on 1 procs for 439 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 = -516.619123481 -516.620320542 -516.620320542 Force two-norm initial, final = 0.80301 5.94609e-06 Force max component initial, final = 0.661154 5.48709e-06 Final line search alpha, max atom move = 1 5.48709e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16551 | 0.16551 | 0.16551 | 0.0 | 78.64 Neigh | 0.014218 | 0.014218 | 0.014218 | 0.0 | 6.76 Comm | 0.0080974 | 0.0080974 | 0.0080974 | 0.0 | 3.85 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.03 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.16 Other | | 0.02226 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1038578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038578 -516.57701 -516.57701 -338.63211 -1082.493 -363.85504 430.45174 -516.57701 0 1038600 -516.57786 -516.57786 -31.311889 -67.485087 -13.322084 -13.128496 -516.57786 0 1038700 -516.57796 -516.57796 2.093204 3.4303599 1.1041728 1.7450792 -516.57796 0 1038800 -516.57796 -516.57796 0.94658386 0.49939759 1.3966552 0.94369884 -516.57796 0 1038900 -516.57796 -516.57796 -1.1386468 -1.5491067 -0.72846463 -1.1383691 -516.57796 0 1039000 -516.57796 -516.57796 -0.034819556 -0.033454912 -0.042639051 -0.028364707 -516.57796 0 1039100 -516.57796 -516.57796 -0.00013101108 -0.00011359578 -0.00010399373 -0.00017544372 -516.57796 0 1039126 -516.57796 -516.57796 -2.3431867e-05 6.4476312e-07 3.8632873e-06 -7.4803651e-05 -516.57796 0 Loop time of 0.257631 on 1 procs for 548 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.577010539 -516.57796052 -516.57796052 Force two-norm initial, final = 0.976737 6.23719e-08 Force max component initial, final = 0.860409 5.94344e-08 Final line search alpha, max atom move = 1 5.94344e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20783 | 0.20783 | 0.20783 | 0.0 | 80.67 Neigh | 0.012428 | 0.012428 | 0.012428 | 0.0 | 4.82 Comm | 0.0095115 | 0.0095115 | 0.0095115 | 0.0 | 3.69 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.15 Other | | 0.02739 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1039126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039126 -516.58941 -516.58941 35.139843 -46.349842 445.62801 -293.85864 -516.58941 0 1039200 -516.58981 -516.58981 5.4870445 -0.73777105 2.5859177 14.612987 -516.58981 0 1039300 -516.58981 -516.58981 -0.64547072 -0.60299932 -0.14066682 -1.192746 -516.58981 0 1039400 -516.58981 -516.58981 -0.39159469 -0.51948716 -0.6825177 0.027220786 -516.58981 0 1039500 -516.58981 -516.58981 -0.23768146 -0.33464399 -0.053586126 -0.32481425 -516.58981 0 1039600 -516.58981 -516.58981 0.018512483 -0.058346572 0.082318863 0.031565158 -516.58981 0 1039700 -516.58981 -516.58981 0.0054119419 0.021008479 0.03545798 -0.040230633 -516.58981 0 1039800 -516.58981 -516.58981 -0.005143972 -0.009117355 -0.0012492452 -0.0050653158 -516.58981 0 1039900 -516.58981 -516.58981 4.2832949e-06 2.7570928e-05 3.2748189e-05 -4.7469232e-05 -516.58981 0 1040000 -516.58981 -516.58981 -1.8915536e-08 5.0027596e-08 -3.8201229e-08 -6.8572974e-08 -516.58981 0 1040044 -516.58981 -516.58981 -5.627269e-09 -4.4283237e-09 -6.7258875e-09 -5.7275957e-09 -516.58981 0 Loop time of 0.428599 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.589414152 -516.589814842 -516.589814842 Force two-norm initial, final = 0.432565 1.05349e-11 Force max component initial, final = 0.354161 5.3443e-12 Final line search alpha, max atom move = 1 5.3443e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35486 | 0.35486 | 0.35486 | 0.0 | 82.79 Neigh | 0.010729 | 0.010729 | 0.010729 | 0.0 | 2.50 Comm | 0.015337 | 0.015337 | 0.015337 | 0.0 | 3.58 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.17 Other | | 0.04684 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1040044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040044 -516.54264 -516.54264 -277.00818 -811.68824 -468.40919 449.07288 -516.54264 0 1040100 -516.54361 -516.54361 -7.3132517 -14.81558 -6.1557269 -0.96844848 -516.54361 0 1040200 -516.54366 -516.54366 0.23805852 1.1381602 -0.55031301 0.12632832 -516.54366 0 1040300 -516.54366 -516.54366 0.097883469 0.08226526 -0.094926494 0.30631164 -516.54366 0 1040400 -516.54366 -516.54366 -0.0013346214 -0.0017851184 -0.001512692 -0.00070605396 -516.54366 0 1040500 -516.54366 -516.54366 -0.0013755623 0.00070013195 -0.002132916 -0.0026939028 -516.54366 0 1040600 -516.54366 -516.54366 -0.00012154714 0.00011419727 -0.0010441913 0.0005653526 -516.54366 0 1040665 -516.54366 -516.54366 1.9214823e-05 1.34964e-06 2.9939358e-05 2.6355471e-05 -516.54366 0 Loop time of 0.287559 on 1 procs for 621 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.542635122 -516.543656757 -516.543656757 Force two-norm initial, final = 0.834347 4.1282e-08 Force max component initial, final = 0.645068 2.37943e-08 Final line search alpha, max atom move = 1 2.37943e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23405 | 0.23405 | 0.23405 | 0.0 | 81.39 Neigh | 0.011758 | 0.011758 | 0.011758 | 0.0 | 4.09 Comm | 0.010549 | 0.010549 | 0.010549 | 0.0 | 3.67 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.17 Other | | 0.03065 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1040665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040665 -516.50587 -516.50587 -114.99205 -593.73492 -422.86977 671.62854 -516.50587 0 1040700 -516.50793 -516.50793 73.136705 -94.617252 143.60008 170.42729 -516.50793 0 1040800 -516.50818 -516.50818 1.1607665 1.7634224 1.2165917 0.50228546 -516.50818 0 1040900 -516.50818 -516.50818 -0.093105401 0.87946677 -1.5728231 0.41404008 -516.50818 0 1041000 -516.50818 -516.50818 0.17597479 0.80810884 1.5784628 -1.8586472 -516.50818 0 1041100 -516.50818 -516.50818 -0.50883808 -0.44351869 -0.24557249 -0.83742307 -516.50818 0 1041200 -516.50818 -516.50818 -0.051023982 -0.031404034 -0.078389367 -0.043278546 -516.50818 0 1041300 -516.50818 -516.50818 0.00085491305 0.0042084521 -0.0066197013 0.0049759884 -516.50818 0 1041400 -516.50818 -516.50818 -7.761703e-06 6.3121465e-05 -7.681082e-05 -9.5957534e-06 -516.50818 0 1041500 -516.50818 -516.50818 8.9734759e-08 -1.4193255e-07 4.5552933e-07 -4.4392497e-08 -516.50818 0 1041528 -516.50818 -516.50818 1.1004598e-08 1.0317394e-08 1.2325941e-08 1.0370459e-08 -516.50818 0 Loop time of 0.405857 on 1 procs for 863 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 = -516.505867994 -516.508178692 -516.508178692 Force two-norm initial, final = 0.806712 1.60169e-11 Force max component initial, final = 0.53373 9.79739e-12 Final line search alpha, max atom move = 1 9.79739e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33142 | 0.33142 | 0.33142 | 0.0 | 81.66 Neigh | 0.015205 | 0.015205 | 0.015205 | 0.0 | 3.75 Comm | 0.014891 | 0.014891 | 0.014891 | 0.0 | 3.67 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.03 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.17 Other | | 0.04355 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1041528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041528 -516.49203 -516.49203 14.921774 -389.5903 -313.85702 748.21264 -516.49203 0 1041600 -516.49459 -516.49459 34.624818 56.501528 19.874805 27.498121 -516.49459 0 1041700 -516.49465 -516.49465 0.21498224 6.5019603 -4.485687 -1.3713266 -516.49465 0 1041800 -516.49466 -516.49466 0.88351937 -0.95340163 0.94246893 2.6614908 -516.49466 0 1041900 -516.49466 -516.49466 0.18390269 0.16714354 0.23837367 0.14619086 -516.49466 0 1042000 -516.49466 -516.49466 -0.049055032 -0.019209602 -0.065265621 -0.062689873 -516.49466 0 1042100 -516.49466 -516.49466 2.0658893e-05 4.1551147e-05 3.7424986e-05 -1.6999453e-05 -516.49466 0 1042200 -516.49466 -516.49466 3.8233416e-08 -5.6036357e-07 -1.2784642e-06 1.953528e-06 -516.49466 0 1042274 -516.49466 -516.49466 1.2920825e-08 1.5210471e-08 8.5566003e-09 1.4995402e-08 -516.49466 0 Loop time of 0.369436 on 1 procs for 746 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.492032188 -516.494658097 -516.494658097 Force two-norm initial, final = 0.740627 1.94971e-11 Force max component initial, final = 0.594668 1.20925e-11 Final line search alpha, max atom move = 1 1.20925e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28968 | 0.28968 | 0.28968 | 0.0 | 78.41 Neigh | 0.025967 | 0.025967 | 0.025967 | 0.0 | 7.03 Comm | 0.01441 | 0.01441 | 0.01441 | 0.0 | 3.90 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.15 Other | | 0.0387 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 107 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042274 -516.49871 -516.49871 -15.995125 -301.27209 -252.35342 505.64013 -516.49871 0 1042300 -516.49965 -516.49965 57.605416 -21.701168 153.4152 41.102216 -516.49965 0 1042400 -516.49979 -516.49979 13.389997 16.143967 18.358502 5.6675215 -516.49979 0 1042500 -516.49979 -516.49979 -0.20422256 -0.21230404 -0.71533422 0.31497056 -516.49979 0 1042600 -516.49979 -516.49979 -0.0031205719 0.028811601 -0.038635082 0.00046176504 -516.49979 0 1042700 -516.49979 -516.49979 0.00080045046 0.00013148203 0.0017617552 0.00050811412 -516.49979 0 1042800 -516.49979 -516.49979 -7.1954829e-07 -3.1148379e-06 -3.9298082e-06 4.8860012e-06 -516.49979 0 1042827 -516.49979 -516.49979 8.2829295e-07 6.7371978e-07 9.9683531e-07 8.1432375e-07 -516.49979 0 Loop time of 0.272951 on 1 procs for 553 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 = -516.498705593 -516.499793383 -516.499793383 Force two-norm initial, final = 0.525375 2.761e-09 Force max component initial, final = 0.401956 7.92546e-10 Final line search alpha, max atom move = 1 7.92546e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2138 | 0.2138 | 0.2138 | 0.0 | 78.33 Neigh | 0.019313 | 0.019313 | 0.019313 | 0.0 | 7.08 Comm | 0.010669 | 0.010669 | 0.010669 | 0.0 | 3.91 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.15 Other | | 0.02868 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1042827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042827 -516.51503 -516.51503 -56.844563 -242.67761 -209.83902 281.98294 -516.51503 0 1042900 -516.51534 -516.51534 0.74732519 6.8795393 -6.3436657 1.706102 -516.51534 0 1043000 -516.51535 -516.51535 -1.1537707 -1.1871616 -1.2935807 -0.98056974 -516.51535 0 1043100 -516.51535 -516.51535 0.24535069 0.41128624 0.47761582 -0.15285 -516.51535 0 1043200 -516.51535 -516.51535 -0.4759305 -0.59657437 -0.030572652 -0.80064448 -516.51535 0 1043300 -516.51535 -516.51535 0.00059007531 0.0022520928 -0.0034827785 0.0030009117 -516.51535 0 1043400 -516.51535 -516.51535 0.00025397451 0.00012348427 0.00024627362 0.00039216564 -516.51535 0 1043443 -516.51535 -516.51535 -5.8063955e-05 -0.00015979361 -0.00028568386 0.00027128561 -516.51535 0 Loop time of 0.285606 on 1 procs for 616 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 = -516.515028543 -516.515348999 -516.515348999 Force two-norm initial, final = 0.347425 3.43252e-07 Force max component initial, final = 0.224182 2.27138e-07 Final line search alpha, max atom move = 1 2.27138e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23211 | 0.23211 | 0.23211 | 0.0 | 81.27 Neigh | 0.01078 | 0.01078 | 0.01078 | 0.0 | 3.77 Comm | 0.010795 | 0.010795 | 0.010795 | 0.0 | 3.78 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.18 Other | | 0.03132 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1043443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043443 -516.5336 -516.5336 -106.2389 -225.57713 -164.38984 71.25029 -516.5336 0 1043500 -516.53363 -516.53363 0.44110635 -0.29989888 0.67165441 0.95156352 -516.53363 0 1043600 -516.53363 -516.53363 -0.29300068 -0.5563679 -0.18393152 -0.13870262 -516.53363 0 1043700 -516.53363 -516.53363 0.00011836659 -0.0015204456 -0.00017923133 0.0020547767 -516.53363 0 1043751 -516.53363 -516.53363 -3.3244888e-05 -6.2360089e-05 -8.8328459e-06 -2.8541731e-05 -516.53363 0 Loop time of 0.134944 on 1 procs for 308 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 = -516.533604811 -516.53363372 -516.53363372 Force two-norm initial, final = 0.229951 7.05738e-08 Force max component initial, final = 0.179341 4.9579e-08 Final line search alpha, max atom move = 1 4.9579e-08 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11345 | 0.11345 | 0.11345 | 0.0 | 84.07 Neigh | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.72 Comm | 0.0048876 | 0.0048876 | 0.0048876 | 0.0 | 3.62 Output | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.03 Modify | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.15 Other | | 0.0154 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1043751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043751 -516.54721 -516.54721 -160.58905 -245.39353 -114.85273 -121.5209 -516.54721 0 1043800 -516.54725 -516.54725 8.5027677 18.116242 5.0799287 2.3121321 -516.54725 0 1043900 -516.54726 -516.54726 -0.38094544 -0.48921029 -0.53827762 -0.11534842 -516.54726 0 1044000 -516.54726 -516.54726 0.019260047 -0.0051846896 0.015785668 0.047179163 -516.54726 0 1044100 -516.54726 -516.54726 -0.00045756886 0.00021430499 -0.00075963591 -0.00082737565 -516.54726 0 1044200 -516.54726 -516.54726 -9.7830772e-06 1.310981e-06 -7.6785111e-08 -3.0583427e-05 -516.54726 0 1044256 -516.54726 -516.54726 -1.8801821e-06 -8.010749e-07 -1.8793492e-06 -2.9601222e-06 -516.54726 0 Loop time of 0.222043 on 1 procs for 505 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 = -516.547207901 -516.54725736 -516.54725736 Force two-norm initial, final = 0.237714 2.93357e-09 Force max component initial, final = 0.195086 2.35309e-09 Final line search alpha, max atom move = 1 2.35309e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18166 | 0.18166 | 0.18166 | 0.0 | 81.81 Neigh | 0.0063794 | 0.0063794 | 0.0063794 | 0.0 | 2.87 Comm | 0.0083475 | 0.0083475 | 0.0083475 | 0.0 | 3.76 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.03 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.17 Other | | 0.02521 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1044256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044256 -516.55118 -516.55118 -68.043598 -98.208794 -36.067119 -69.854881 -516.55118 0 1044300 -516.55119 -516.55119 1.4922171 0.22055393 0.82429957 3.4317978 -516.55119 0 1044400 -516.55119 -516.55119 0.15147411 0.39175305 -0.08213739 0.14480668 -516.55119 0 1044500 -516.55119 -516.55119 0.037077552 0.014366666 0.037180107 0.059685882 -516.55119 0 1044600 -516.55119 -516.55119 0.0076354523 0.011179727 0.0016524836 0.010074146 -516.55119 0 1044700 -516.55119 -516.55119 0.00076152622 0.00090757294 0.00033551825 0.0010414875 -516.55119 0 1044783 -516.55119 -516.55119 -4.4988355e-06 -7.053939e-07 -6.8208436e-06 -5.970269e-06 -516.55119 0 Loop time of 0.226664 on 1 procs for 527 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 = -516.551176882 -516.551192574 -516.551192574 Force two-norm initial, final = 0.10137 9.57525e-09 Force max component initial, final = 0.078068 5.4218e-09 Final line search alpha, max atom move = 1 5.4218e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18958 | 0.18958 | 0.18958 | 0.0 | 83.64 Neigh | 0.002234 | 0.002234 | 0.002234 | 0.0 | 0.99 Comm | 0.0083611 | 0.0083611 | 0.0083611 | 0.0 | 3.69 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.03 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.17 Other | | 0.02604 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044783 -516.54479 -516.54479 107.65184 155.50097 58.073466 109.38108 -516.54479 0 1044800 -516.54483 -516.54483 3.1080592 3.6311956 -1.5241221 7.217104 -516.54483 0 1044900 -516.54483 -516.54483 -0.2546174 -0.055454586 -0.21104133 -0.49735629 -516.54483 0 1045000 -516.54483 -516.54483 -0.14161815 -0.15475899 -0.26618812 -0.0039073331 -516.54483 0 1045100 -516.54483 -516.54483 0.0050970369 0.0067212972 0.01514897 -0.0065791564 -516.54483 0 1045200 -516.54483 -516.54483 -0.0068437837 -0.0048717249 -0.0041448041 -0.011514822 -516.54483 0 1045300 -516.54483 -516.54483 -4.2305129e-07 -2.2388942e-06 9.2147862e-07 4.8261761e-08 -516.54483 0 1045400 -516.54483 -516.54483 -1.8433062e-08 2.151134e-07 6.8408377e-07 -9.5449635e-07 -516.54483 0 1045469 -516.54483 -516.54483 1.5022186e-10 -2.5368042e-09 6.3021581e-09 -3.3146884e-09 -516.54483 0 Loop time of 0.296063 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.54479371 -516.544832224 -516.544832224 Force two-norm initial, final = 0.160139 1.12993e-11 Force max component initial, final = 0.123605 5.0098e-12 Final line search alpha, max atom move = 1 5.0098e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24871 | 0.24871 | 0.24871 | 0.0 | 84.00 Neigh | 0.0019369 | 0.0019369 | 0.0019369 | 0.0 | 0.65 Comm | 0.010724 | 0.010724 | 0.010724 | 0.0 | 3.62 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.17 Other | | 0.03411 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045469 -516.52943 -516.52943 147.91457 238.34146 127.30087 78.101371 -516.52943 0 1045500 -516.52945 -516.52945 -5.0974119 -9.5415854 -0.98322262 -4.7674276 -516.52945 0 1045600 -516.52945 -516.52945 -0.0036696807 0.84831634 -0.4525575 -0.40676789 -516.52945 0 1045700 -516.52945 -516.52945 0.17341193 0.29958344 0.07015423 0.15049812 -516.52945 0 1045800 -516.52945 -516.52945 0.089961265 0.091447693 0.12939424 0.049041858 -516.52945 0 1045900 -516.52945 -516.52945 0.0014066759 -0.0024022647 -0.0020968006 0.008719093 -516.52945 0 1046000 -516.52945 -516.52945 -9.4271807e-06 -1.6790249e-05 -3.1100912e-05 1.9609619e-05 -516.52945 0 1046100 -516.52945 -516.52945 6.3617452e-07 1.2333122e-06 -3.4690153e-06 4.1442266e-06 -516.52945 0 1046104 -516.52945 -516.52945 2.8734457e-07 -4.8432868e-07 1.4974856e-06 -1.5112321e-07 -516.52945 0 Loop time of 0.28119 on 1 procs for 635 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.529428094 -516.529452881 -516.529452881 Force two-norm initial, final = 0.224235 1.31413e-09 Force max component initial, final = 0.189467 1.19049e-09 Final line search alpha, max atom move = 1 1.19049e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23633 | 0.23633 | 0.23633 | 0.0 | 84.05 Neigh | 0.0024481 | 0.0024481 | 0.0024481 | 0.0 | 0.87 Comm | 0.01017 | 0.01017 | 0.01017 | 0.0 | 3.62 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.16 Other | | 0.0317 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046104 -516.51108 -516.51108 99.327448 231.91475 175.80882 -109.74123 -516.51108 0 1046200 -516.51114 -516.51114 0.95058067 1.237067 0.48519543 1.1294796 -516.51114 0 1046300 -516.51114 -516.51114 -0.10620616 -0.023193658 -0.028166419 -0.26725839 -516.51114 0 1046400 -516.51114 -516.51114 -0.074389043 -0.087718592 0.0019326525 -0.13738119 -516.51114 0 1046500 -516.51114 -516.51114 0.0069991277 -0.039087768 -0.15358155 0.21366671 -516.51114 0 1046600 -516.51114 -516.51114 0.0084422676 0.010337282 0.0082941759 0.0066953451 -516.51114 0 1046700 -516.51114 -516.51114 -0.0078611919 -0.0073973014 -0.012740472 -0.0034458026 -516.51114 0 1046800 -516.51114 -516.51114 -0.0009996437 0.00010336598 -0.0015095063 -0.0015927908 -516.51114 0 1046810 -516.51114 -516.51114 -0.00098644701 -0.0014685663 -0.00095323224 -0.00053754247 -516.51114 0 Loop time of 0.315853 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 = -516.511077649 -516.511138065 -516.511138065 Force two-norm initial, final = 0.249112 1.49359e-06 Force max component initial, final = 0.184374 1.16749e-06 Final line search alpha, max atom move = 1 1.16749e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26473 | 0.26473 | 0.26473 | 0.0 | 83.81 Neigh | 0.0038736 | 0.0038736 | 0.0038736 | 0.0 | 1.23 Comm | 0.01143 | 0.01143 | 0.01143 | 0.0 | 3.62 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.16 Other | | 0.03522 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046810 -516.49693 -516.49693 63.885476 270.55325 220.94578 -299.8426 -516.49693 0 1046900 -516.49733 -516.49733 8.2045672 -2.2823926 5.6354107 21.260683 -516.49733 0 1047000 -516.49734 -516.49734 0.51162502 0.30732869 1.2991364 -0.071590052 -516.49734 0 1047100 -516.49734 -516.49734 0.012116298 0.014447887 0.015721229 0.0061797793 -516.49734 0 1047200 -516.49734 -516.49734 -1.6338318e-05 -0.00032143431 6.6213353e-05 0.000206206 -516.49734 0 1047300 -516.49734 -516.49734 -1.1808113e-06 2.9191618e-06 2.9629751e-06 -9.4245707e-06 -516.49734 0 1047339 -516.49734 -516.49734 1.3088243e-08 -1.3664581e-08 -9.780164e-09 6.2709475e-08 -516.49734 0 Loop time of 0.264484 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.496929014 -516.49733764 -516.49733764 Force two-norm initial, final = 0.37418 9.03145e-11 Force max component initial, final = 0.238385 4.98619e-11 Final line search alpha, max atom move = 1 4.98619e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21069 | 0.21069 | 0.21069 | 0.0 | 79.66 Neigh | 0.015146 | 0.015146 | 0.015146 | 0.0 | 5.73 Comm | 0.0099964 | 0.0099964 | 0.0099964 | 0.0 | 3.78 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.15 Other | | 0.02818 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1047339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047339 -516.49465 -516.49465 39.467263 351.0346 262.72261 -495.35542 -516.49465 0 1047400 -516.49581 -516.49581 -17.485182 -10.387216 -37.845666 -4.222663 -516.49581 0 1047500 -516.49586 -516.49586 1.8053239 0.71011567 2.0371093 2.6687469 -516.49586 0 1047600 -516.49586 -516.49586 0.52405632 0.59061141 0.42236593 0.55919162 -516.49586 0 1047700 -516.49586 -516.49586 -0.21547917 -0.45681126 0.10315504 -0.29278129 -516.49586 0 1047800 -516.49586 -516.49586 -0.0062974115 -0.0061677991 -0.0015698718 -0.011154564 -516.49586 0 1047900 -516.49586 -516.49586 -2.6920733e-05 -0.00021457705 -2.596738e-05 0.00015978223 -516.49586 0 1048000 -516.49586 -516.49586 -3.0423959e-06 -2.8761267e-06 -2.0161919e-05 1.3910859e-05 -516.49586 0 1048100 -516.49586 -516.49586 8.3872195e-08 -3.5695422e-07 3.0182034e-07 3.0675046e-07 -516.49586 0 1048200 -516.49586 -516.49586 2.5557003e-08 3.6621801e-08 1.4826096e-08 2.5223112e-08 -516.49586 0 1048236 -516.49586 -516.49586 -2.8047215e-09 -1.1465104e-08 -4.54252e-09 7.5934589e-09 -516.49586 0 Loop time of 0.425387 on 1 procs for 897 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.494647705 -516.495862409 -516.495862409 Force two-norm initial, final = 0.541008 1.33182e-11 Force max component initial, final = 0.393811 9.11304e-12 Final line search alpha, max atom move = 1 9.11304e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34905 | 0.34905 | 0.34905 | 0.0 | 82.06 Neigh | 0.013897 | 0.013897 | 0.013897 | 0.0 | 3.27 Comm | 0.015601 | 0.015601 | 0.015601 | 0.0 | 3.67 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.16 Other | | 0.04601 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1048236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048236 -516.51211 -516.51211 -1.2881104 419.80326 305.5395 -729.2071 -516.51211 0 1048300 -516.51477 -516.51477 75.750082 78.750101 90.825785 57.67436 -516.51477 0 1048400 -516.51489 -516.51489 1.4229164 0.38958033 2.8050796 1.0740892 -516.51489 0 1048500 -516.51489 -516.51489 0.53266606 0.22096507 0.022448903 1.3545842 -516.51489 0 1048600 -516.51489 -516.51489 -0.12702273 -0.28517327 -0.1076076 0.011712667 -516.51489 0 1048700 -516.51489 -516.51489 -3.6095094e-05 -0.00018384165 -2.839437e-05 0.00010395074 -516.51489 0 1048763 -516.51489 -516.51489 6.6351476e-05 0.00011767414 -6.4203771e-05 0.00014558406 -516.51489 0 Loop time of 0.259363 on 1 procs for 527 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.512105481 -516.514894436 -516.514894436 Force two-norm initial, final = 0.735465 1.60432e-07 Force max component initial, final = 0.579657 1.15746e-07 Final line search alpha, max atom move = 1 1.15746e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20268 | 0.20268 | 0.20268 | 0.0 | 78.15 Neigh | 0.019444 | 0.019444 | 0.019444 | 0.0 | 7.50 Comm | 0.010083 | 0.010083 | 0.010083 | 0.0 | 3.89 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.15 Other | | 0.0267 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 1048763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048763 -516.55205 -516.55205 112.28757 593.66137 404.54229 -661.34096 -516.55205 0 1048800 -516.55397 -516.55397 5.3678978 -23.249783 -19.810308 59.163785 -516.55397 0 1048900 -516.55411 -516.55411 2.6419411 3.8107189 0.95173418 3.1633702 -516.55411 0 1049000 -516.55412 -516.55412 -0.49461128 -0.24141492 -0.20381108 -1.0386078 -516.55412 0 1049100 -516.55412 -516.55412 0.24128792 0.17623727 1.0748844 -0.52725791 -516.55412 0 1049200 -516.55412 -516.55412 0.015750611 0.013976863 0.017488205 0.015786766 -516.55412 0 1049300 -516.55412 -516.55412 -0.001373524 -0.016084979 0.021607888 -0.0096434808 -516.55412 0 1049306 -516.55412 -516.55412 -0.0024796314 0.0028585289 0.0063836334 -0.016681056 -516.55412 0 Loop time of 0.270811 on 1 procs for 543 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 = -516.552049198 -516.554119053 -516.554119053 Force two-norm initial, final = 0.79457 1.47704e-05 Force max component initial, final = 0.525595 1.32606e-05 Final line search alpha, max atom move = 1 1.32606e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20982 | 0.20982 | 0.20982 | 0.0 | 77.48 Neigh | 0.022321 | 0.022321 | 0.022321 | 0.0 | 8.24 Comm | 0.010501 | 0.010501 | 0.010501 | 0.0 | 3.88 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.15 Other | | 0.02768 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1049306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049306 -516.60001 -516.60001 297.43783 850.97248 451.78352 -410.4425 -516.60001 0 1049400 -516.60085 -516.60085 20.223263 30.406303 -2.4461657 32.70965 -516.60085 0 1049500 -516.60085 -516.60085 -1.8275787 -1.8571894 -1.3023107 -2.323236 -516.60085 0 1049600 -516.60085 -516.60085 0.14233571 0.0051475555 0.4028478 0.019011771 -516.60085 0 1049700 -516.60085 -516.60085 0.021315555 0.029248219 0.014738428 0.019960019 -516.60085 0 1049800 -516.60085 -516.60085 0.00022876956 0.002234333 -3.4073878e-05 -0.0015139504 -516.60085 0 1049900 -516.60085 -516.60085 8.051163e-05 0.00010790423 5.5236416e-05 7.8394243e-05 -516.60085 0 1050000 -516.60085 -516.60085 8.990556e-08 3.4619281e-07 -4.9718675e-07 4.2071063e-07 -516.60085 0 1050100 -516.60085 -516.60085 2.5761633e-09 6.5474497e-10 -1.229423e-11 7.0860393e-09 -516.60085 0 1050158 -516.60085 -516.60085 -3.8455421e-09 -4.3451067e-09 -7.2595853e-09 6.8065818e-11 -516.60085 0 Loop time of 0.394659 on 1 procs for 852 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 = -516.600011698 -516.600854009 -516.600854009 Force two-norm initial, final = 0.839255 7.11191e-12 Force max component initial, final = 0.67625 5.76915e-12 Final line search alpha, max atom move = 1 5.76915e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32413 | 0.32413 | 0.32413 | 0.0 | 82.13 Neigh | 0.013677 | 0.013677 | 0.013677 | 0.0 | 3.47 Comm | 0.014203 | 0.014203 | 0.014203 | 0.0 | 3.60 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.16 Other | | 0.0419 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1050158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050158 -516.64212 -516.64212 380.51289 1048.3909 365.27627 -272.1285 -516.64212 0 1050200 -516.64259 -516.64259 9.9061209 33.441801 -29.044869 25.321431 -516.64259 0 1050300 -516.64261 -516.64261 0.052400526 -2.0414753 1.4697232 0.72895368 -516.64261 0 1050400 -516.64261 -516.64261 -0.142371 -1.1018408 0.0067881211 0.66793971 -516.64261 0 1050500 -516.64261 -516.64261 0.028267191 -0.30302213 0.76650368 -0.37867998 -516.64261 0 1050600 -516.64261 -516.64261 0.0053467511 0.097517755 0.015387701 -0.096865203 -516.64261 0 1050700 -516.64261 -516.64261 0.00070131801 0.00041677284 0.0011360334 0.00055114781 -516.64261 0 1050707 -516.64261 -516.64261 -0.00074107758 -0.00088058495 -0.00061575049 -0.00072689731 -516.64261 0 Loop time of 0.250964 on 1 procs for 549 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 = -516.642115939 -516.642605991 -516.642605991 Force two-norm initial, final = 0.911415 1.12304e-06 Force max component initial, final = 0.833213 6.99717e-07 Final line search alpha, max atom move = 1 6.99717e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20478 | 0.20478 | 0.20478 | 0.0 | 81.60 Neigh | 0.0094724 | 0.0094724 | 0.0094724 | 0.0 | 3.77 Comm | 0.0091534 | 0.0091534 | 0.0091534 | 0.0 | 3.65 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.15 Other | | 0.0271 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1050707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050707 -516.67621 -516.67621 213.94585 758.12363 234.40737 -350.69345 -516.67621 0 1050800 -516.67685 -516.67685 -6.8062165 -14.320474 -13.695246 7.5970703 -516.67685 0 1050900 -516.67685 -516.67685 0.7805113 -0.30294748 0.83698271 1.8074987 -516.67685 0 1051000 -516.67685 -516.67685 -0.20553542 -0.4111657 0.18370151 -0.38914206 -516.67685 0 1051100 -516.67685 -516.67685 -0.034316252 -0.034926973 -0.043599282 -0.024422499 -516.67685 0 1051136 -516.67685 -516.67685 0.011685792 0.01517001 0.0026778916 0.017209474 -516.67685 0 Loop time of 0.199656 on 1 procs for 429 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.676208461 -516.676853913 -516.676853913 Force two-norm initial, final = 0.69582 2.018e-05 Force max component initial, final = 0.602619 1.36831e-05 Final line search alpha, max atom move = 1 1.36831e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15372 | 0.15372 | 0.15372 | 0.0 | 76.99 Neigh | 0.01495 | 0.01495 | 0.01495 | 0.0 | 7.49 Comm | 0.008213 | 0.008213 | 0.008213 | 0.0 | 4.11 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.16 Other | | 0.0224 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1051136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051136 -516.70514 -516.70514 19.9976 406.72007 104.56208 -451.28935 -516.70514 0 1051200 -516.70607 -516.70607 -10.839723 -14.92241 13.470979 -31.067738 -516.70607 0 1051300 -516.70609 -516.70609 -0.9617877 -0.77389514 -0.48267701 -1.628791 -516.70609 0 1051400 -516.70609 -516.70609 -0.50561073 -0.74111544 -0.6236717 -0.15204506 -516.70609 0 1051500 -516.70609 -516.70609 -0.082364807 -0.024010179 -0.54595184 0.3228676 -516.70609 0 1051600 -516.70609 -516.70609 -0.018554642 -0.0068167266 -0.050195919 0.0013487182 -516.70609 0 1051700 -516.70609 -516.70609 -7.9942225e-05 -9.0355081e-05 -2.8450715e-05 -0.00012102088 -516.70609 0 1051800 -516.70609 -516.70609 -1.3280165e-05 -3.0479365e-05 5.8937853e-06 -1.5254915e-05 -516.70609 0 1051880 -516.70609 -516.70609 9.7284841e-09 8.1656494e-09 2.0103739e-09 1.9009429e-08 -516.70609 0 Loop time of 0.32691 on 1 procs for 744 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 = -516.70514155 -516.70608643 -516.70608643 Force two-norm initial, final = 0.503829 4.07921e-10 Force max component initial, final = 0.358742 1.00859e-10 Final line search alpha, max atom move = 1 1.00859e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26184 | 0.26184 | 0.26184 | 0.0 | 80.10 Neigh | 0.011713 | 0.011713 | 0.011713 | 0.0 | 3.58 Comm | 0.013158 | 0.013158 | 0.013158 | 0.0 | 4.02 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.19 Other | | 0.03948 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1051880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051880 -516.72913 -516.72913 -263.1827 -134.15987 -20.620762 -634.76745 -516.72913 0 1051900 -516.73058 -516.73058 7.7203413 -39.119681 30.816746 31.463959 -516.73058 0 1052000 -516.73091 -516.73091 -4.2429386 -33.682469 15.457876 5.495777 -516.73091 0 1052100 -516.73092 -516.73092 -0.041565892 -0.2705447 0.33140265 -0.18555563 -516.73092 0 1052200 -516.73092 -516.73092 -0.11990678 -0.0094403981 -0.36607385 0.015793903 -516.73092 0 1052300 -516.73092 -516.73092 0.010776589 0.0018968233 0.0067548242 0.023678119 -516.73092 0 1052313 -516.73092 -516.73092 6.1436873e-05 0.0011586646 -0.0008587183 -0.00011563573 -516.73092 0 Loop time of 0.196376 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 = -516.729128857 -516.730916444 -516.730916444 Force two-norm initial, final = 0.54089 1.26441e-06 Force max component initial, final = 0.504559 9.2077e-07 Final line search alpha, max atom move = 1 9.2077e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14835 | 0.14835 | 0.14835 | 0.0 | 75.54 Neigh | 0.0168 | 0.0168 | 0.0168 | 0.0 | 8.55 Comm | 0.008286 | 0.008286 | 0.008286 | 0.0 | 4.22 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.18 Other | | 0.02254 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 1052313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052313 -516.75004 -516.75004 -424.45573 -482.04179 -71.589737 -719.73565 -516.75004 0 1052400 -516.75232 -516.75232 -27.490273 -29.806969 -53.865769 1.2019187 -516.75232 0 1052500 -516.75235 -516.75235 1.1101374 1.2758863 1.4032903 0.65123544 -516.75235 0 1052600 -516.75235 -516.75235 -0.70941976 -0.52029797 0.064448306 -1.6724096 -516.75235 0 1052700 -516.75235 -516.75235 -0.025260488 -0.071943418 0.095571524 -0.099409571 -516.75235 0 1052800 -516.75235 -516.75235 -0.0082225733 -0.0052934038 -0.012880227 -0.0064940896 -516.75235 0 1052813 -516.75235 -516.75235 0.0019899859 -0.002636222 0.0033748882 0.0052312914 -516.75235 0 Loop time of 0.226959 on 1 procs for 500 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 = -516.750041402 -516.752353743 -516.752353743 Force two-norm initial, final = 0.714225 5.50607e-06 Force max component initial, final = 0.57195 4.15664e-06 Final line search alpha, max atom move = 1 4.15664e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1738 | 0.1738 | 0.1738 | 0.0 | 76.58 Neigh | 0.018095 | 0.018095 | 0.018095 | 0.0 | 7.97 Comm | 0.0095153 | 0.0095153 | 0.0095153 | 0.0 | 4.19 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.03 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.16 Other | | 0.02512 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 1052813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052813 -516.76858 -516.76858 -420.59446 -551.28056 -71.214848 -639.28796 -516.76858 0 1052900 -516.77029 -516.77029 -29.292178 -14.999656 -54.012358 -18.86452 -516.77029 0 1053000 -516.77031 -516.77031 0.93470221 0.3153892 3.0415211 -0.55280368 -516.77031 0 1053100 -516.77031 -516.77031 1.1472954 3.9858392 -0.68357212 0.13961918 -516.77031 0 1053200 -516.77031 -516.77031 0.52191683 0.30015778 0.95503614 0.31055657 -516.77031 0 1053300 -516.77031 -516.77031 0.038995509 0.080377431 0.050109901 -0.013500804 -516.77031 0 1053400 -516.77031 -516.77031 0.020660351 0.010976868 -0.022461809 0.073465995 -516.77031 0 1053500 -516.77031 -516.77031 0.00065759992 0.00059315132 0.0012190653 0.00016058311 -516.77031 0 1053600 -516.77031 -516.77031 -2.7652471e-08 1.1094358e-06 -1.2227928e-06 3.0399568e-08 -516.77031 0 1053700 -516.77031 -516.77031 -1.1995153e-07 -3.60307e-07 -9.2875983e-08 9.3328392e-08 -516.77031 0 1053753 -516.77031 -516.77031 -8.1032948e-09 -9.1315968e-09 -9.1925344e-09 -5.9857533e-09 -516.77031 0 Loop time of 0.429163 on 1 procs for 940 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.768575062 -516.77031193 -516.77031193 Force two-norm initial, final = 0.691185 1.22185e-11 Force max component initial, final = 0.507834 7.29976e-12 Final line search alpha, max atom move = 1 7.29976e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34823 | 0.34823 | 0.34823 | 0.0 | 81.14 Neigh | 0.013859 | 0.013859 | 0.013859 | 0.0 | 3.23 Comm | 0.016596 | 0.016596 | 0.016596 | 0.0 | 3.87 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.16 Other | | 0.04967 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 1053753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053753 -516.77291 -516.77291 -345.58583 -549.26715 -38.680328 -448.81 -516.77291 0 1053800 -516.77366 -516.77366 -17.317438 -24.672364 -10.413684 -16.866266 -516.77366 0 1053900 -516.77371 -516.77371 -0.38095007 0.223875 -4.3106758 2.9439506 -516.77371 0 1054000 -516.77371 -516.77371 0.70968296 1.3905796 1.4950088 -0.75653951 -516.77371 0 1054100 -516.77371 -516.77371 0.15332562 0.21067817 0.43857669 -0.18927801 -516.77371 0 1054200 -516.77371 -516.77371 -0.051516038 -0.054540689 -0.026433697 -0.073573727 -516.77371 0 1054227 -516.77371 -516.77371 0.018950072 0.043217439 0.018620865 -0.0049880889 -516.77371 0 Loop time of 0.230507 on 1 procs for 474 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 = -516.772913956 -516.773707731 -516.773707731 Force two-norm initial, final = 0.573837 3.81298e-05 Force max component initial, final = 0.436178 3.4316e-05 Final line search alpha, max atom move = 1 3.4316e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1847 | 0.1847 | 0.1847 | 0.0 | 80.13 Neigh | 0.011531 | 0.011531 | 0.011531 | 0.0 | 5.00 Comm | 0.0086336 | 0.0086336 | 0.0086336 | 0.0 | 3.75 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.03 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.16 Other | | 0.02519 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054227 -516.75518 -516.75518 -378.14859 -818.99718 -49.897905 -265.5507 -516.75518 0 1054300 -516.75548 -516.75548 -11.378696 -4.0601161 -5.7803942 -24.295577 -516.75548 0 1054400 -516.75548 -516.75548 -0.040998934 0.41875185 -0.89870804 0.3569594 -516.75548 0 1054500 -516.75548 -516.75548 0.24581305 0.27221975 0.11271104 0.35250835 -516.75548 0 1054600 -516.75548 -516.75548 0.2465565 0.30575235 0.26325919 0.17065796 -516.75548 0 1054700 -516.75548 -516.75548 0.0022073068 0.0025355736 0.0022283093 0.0018580376 -516.75548 0 1054800 -516.75548 -516.75548 4.0523471e-06 9.5614427e-05 -4.0350964e-05 -4.3106422e-05 -516.75548 0 1054847 -516.75548 -516.75548 2.4415304e-07 1.9818052e-07 2.7070499e-08 5.0720809e-07 -516.75548 0 Loop time of 0.294421 on 1 procs for 620 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 = -516.755176295 -516.755483362 -516.755483362 Force two-norm initial, final = 0.687006 8.42997e-10 Force max component initial, final = 0.650208 4.02598e-10 Final line search alpha, max atom move = 1 4.02598e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24183 | 0.24183 | 0.24183 | 0.0 | 82.14 Neigh | 0.0091124 | 0.0091124 | 0.0091124 | 0.0 | 3.10 Comm | 0.010705 | 0.010705 | 0.010705 | 0.0 | 3.64 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.03 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.17 Other | | 0.0322 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 1054847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054847 -516.71479 -516.71479 -281.43182 -810.059 -52.739895 18.503425 -516.71479 0 1054900 -516.71489 -516.71489 0.352698 -0.86776588 -0.62351264 2.5493725 -516.71489 0 1055000 -516.71489 -516.71489 0.080807859 -0.23100229 0.34707396 0.1263519 -516.71489 0 1055100 -516.71489 -516.71489 0.030640184 0.074389038 0.041568414 -0.024036899 -516.71489 0 1055200 -516.71489 -516.71489 -0.00019443066 -0.020815014 0.0014781518 0.01875357 -516.71489 0 1055300 -516.71489 -516.71489 2.8583005e-06 6.682075e-06 6.9781153e-06 -5.0852887e-06 -516.71489 0 1055315 -516.71489 -516.71489 -3.5929436e-05 -9.868327e-05 -8.259509e-05 7.3490051e-05 -516.71489 0 Loop time of 0.213205 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 = -516.714785322 -516.714886872 -516.714886872 Force two-norm initial, final = 0.644701 1.18911e-07 Force max component initial, final = 0.642961 7.83384e-08 Final line search alpha, max atom move = 1 7.83384e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17906 | 0.17906 | 0.17906 | 0.0 | 83.99 Neigh | 0.0032413 | 0.0032413 | 0.0032413 | 0.0 | 1.52 Comm | 0.0073807 | 0.0073807 | 0.0073807 | 0.0 | 3.46 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.17 Other | | 0.02308 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1055315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055315 -516.66071 -516.66071 -95.379481 -560.62044 -71.063083 345.54508 -516.66071 0 1055400 -516.66131 -516.66131 7.0977777 -10.943122 -15.486892 47.723347 -516.66131 0 1055500 -516.66133 -516.66133 1.1609308 0.9696461 -2.0471147 4.5602609 -516.66133 0 1055600 -516.66133 -516.66133 0.1254158 0.15651361 0.023795474 0.19593832 -516.66133 0 1055700 -516.66133 -516.66133 0.00082147971 0.00016347231 -0.00011319175 0.0024141586 -516.66133 0 1055779 -516.66133 -516.66133 2.962827e-06 1.0142973e-06 5.1929462e-06 2.6812373e-06 -516.66133 0 Loop time of 0.216642 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 = -516.660708623 -516.661333485 -516.661333485 Force two-norm initial, final = 0.534244 1.10568e-08 Force max component initial, final = 0.444914 4.12108e-09 Final line search alpha, max atom move = 1 4.12108e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17137 | 0.17137 | 0.17137 | 0.0 | 79.10 Neigh | 0.012987 | 0.012987 | 0.012987 | 0.0 | 5.99 Comm | 0.0083897 | 0.0083897 | 0.0083897 | 0.0 | 3.87 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.03 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.16 Other | | 0.02349 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 1055779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055779 -516.60372 -516.60372 1.1404078 -434.56622 -112.87345 550.86089 -516.60372 0 1055800 -516.60502 -516.60502 -30.975298 296.02528 -286.03485 -102.91632 -516.60502 0 1055900 -516.60522 -516.60522 10.893557 21.969079 2.8150553 7.8965366 -516.60522 0 1056000 -516.60523 -516.60523 0.95792188 1.5775657 0.74046263 0.55573733 -516.60523 0 1056100 -516.60523 -516.60523 0.38731482 -0.53168056 1.2298423 0.46378278 -516.60523 0 1056200 -516.60523 -516.60523 -0.011726888 -0.01150152 -0.017151106 -0.0065280376 -516.60523 0 1056300 -516.60523 -516.60523 -0.00068662132 -0.00085280834 -0.00065852613 -0.00054852948 -516.60523 0 1056400 -516.60523 -516.60523 -8.1812514e-06 -3.6557779e-06 -8.2655447e-06 -1.2622432e-05 -516.60523 0 1056498 -516.60523 -516.60523 6.2795768e-08 3.8610726e-07 -1.8288808e-07 -1.4831878e-08 -516.60523 0 Loop time of 0.326825 on 1 procs for 719 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 = -516.603722861 -516.605227995 -516.605227995 Force two-norm initial, final = 0.582956 3.9828e-10 Force max component initial, final = 0.437179 3.06514e-10 Final line search alpha, max atom move = 1 3.06514e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26324 | 0.26324 | 0.26324 | 0.0 | 80.55 Neigh | 0.014025 | 0.014025 | 0.014025 | 0.0 | 4.29 Comm | 0.012617 | 0.012617 | 0.012617 | 0.0 | 3.86 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.17 Other | | 0.03629 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1056498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056498 -516.55496 -516.55496 116.70335 -225.79548 -161.65403 737.55956 -516.55496 0 1056500 -516.55509 -516.55509 118.87874 184.4285 169.27371 2.934001 -516.55509 0 1056600 -516.5578 -516.5578 4.4276038 4.2123571 4.4873436 4.5831108 -516.5578 0 1056700 -516.55782 -516.55782 -3.5048025 -6.4536887 -3.5821332 -0.47858547 -516.55782 0 1056800 -516.55782 -516.55782 -0.2263945 -0.6483553 1.2557871 -1.2866154 -516.55782 0 1056900 -516.55782 -516.55782 -0.0013728697 0.0063644122 -0.0088494023 -0.0016336191 -516.55782 0 1057000 -516.55782 -516.55782 -0.001741798 -0.0029081355 -0.00084936233 -0.0014678961 -516.55782 0 1057100 -516.55782 -516.55782 -1.7118505e-05 4.2417471e-05 1.0878228e-05 -0.00010465121 -516.55782 0 1057177 -516.55782 -516.55782 1.3932912e-07 5.9982313e-07 -6.3103648e-07 4.492007e-07 -516.55782 0 Loop time of 0.313588 on 1 procs for 679 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 = -516.554962514 -516.557822803 -516.557822803 Force two-norm initial, final = 0.655241 9.31322e-10 Force max component initial, final = 0.585428 5.01034e-10 Final line search alpha, max atom move = 1 5.01034e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2477 | 0.2477 | 0.2477 | 0.0 | 78.99 Neigh | 0.018709 | 0.018709 | 0.018709 | 0.0 | 5.97 Comm | 0.012354 | 0.012354 | 0.012354 | 0.0 | 3.94 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.17 Other | | 0.0342 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057177 -516.52794 -516.52794 272.18477 89.759633 -201.56003 928.35472 -516.52794 0 1057200 -516.53196 -516.53196 -26.366194 -7.8843745 -43.288138 -27.92607 -516.53196 0 1057300 -516.53269 -516.53269 -13.291867 33.96498 -44.768361 -29.072219 -516.53269 0 1057400 -516.53271 -516.53271 -0.32182945 -2.4991591 0.92435295 0.60931783 -516.53271 0 1057500 -516.53271 -516.53271 0.30112765 0.69347316 -0.99474041 1.2046502 -516.53271 0 1057600 -516.53271 -516.53271 -0.094643383 -0.11351635 0.014034672 -0.18444847 -516.53271 0 1057700 -516.53271 -516.53271 -0.042018149 -0.063529098 -0.016779902 -0.045745448 -516.53271 0 1057800 -516.53271 -516.53271 0.0039311241 0.008039361 0.0013303152 0.002423696 -516.53271 0 1057900 -516.53271 -516.53271 -0.0013563717 -0.0022754046 -0.0010414604 -0.00075224999 -516.53271 0 1058000 -516.53271 -516.53271 8.5681824e-05 0.00017807464 2.8135595e-05 5.0835235e-05 -516.53271 0 1058065 -516.53271 -516.53271 1.7005736e-07 -3.3592178e-06 8.4117338e-07 3.0282165e-06 -516.53271 0 Loop time of 0.429767 on 1 procs for 888 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 = -516.527935706 -516.532710607 -516.532710607 Force two-norm initial, final = 0.79535 3.69288e-09 Force max component initial, final = 0.737081 2.66813e-09 Final line search alpha, max atom move = 1 2.66813e-09 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34632 | 0.34632 | 0.34632 | 0.0 | 80.58 Neigh | 0.020271 | 0.020271 | 0.020271 | 0.0 | 4.72 Comm | 0.016221 | 0.016221 | 0.016221 | 0.0 | 3.77 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.16 Other | | 0.04612 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1058065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058065 -516.52899 -516.52899 208.47651 164.07531 -224.5317 685.88592 -516.52899 0 1058100 -516.53114 -516.53114 -67.634304 68.026945 -39.397198 -231.53266 -516.53114 0 1058200 -516.53135 -516.53135 1.935663 5.2434865 6.3446479 -5.7811454 -516.53135 0 1058300 -516.53135 -516.53135 0.27236216 0.1176112 0.2583267 0.44114858 -516.53135 0 1058400 -516.53135 -516.53135 0.036225472 0.040609666 0.22124012 -0.15317337 -516.53135 0 1058492 -516.53135 -516.53135 0.00013954286 0.00010645229 8.171719e-05 0.00023045911 -516.53135 0 Loop time of 0.228604 on 1 procs for 427 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.528994019 -516.531353353 -516.531353353 Force two-norm initial, final = 0.613921 5.75902e-07 Force max component initial, final = 0.544823 1.83059e-07 Final line search alpha, max atom move = 1 1.83059e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17652 | 0.17652 | 0.17652 | 0.0 | 77.22 Neigh | 0.017797 | 0.017797 | 0.017797 | 0.0 | 7.78 Comm | 0.0092041 | 0.0092041 | 0.0092041 | 0.0 | 4.03 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.14 Other | | 0.0247 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1058492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058492 -516.53998 -516.53998 102.5645 143.55689 -233.23825 397.37485 -516.53998 0 1058500 -516.54046 -516.54046 230.33841 128.88452 350.74014 211.39058 -516.54046 0 1058600 -516.5407 -516.5407 -25.228039 6.6608836 -39.108437 -43.236565 -516.5407 0 1058700 -516.5407 -516.5407 -0.11578971 -0.10706404 0.099784046 -0.34008913 -516.5407 0 1058773 -516.5407 -516.5407 -0.061669824 -0.048881424 0.037943216 -0.17407126 -516.5407 0 Loop time of 0.143127 on 1 procs for 281 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 = -516.539984577 -516.540701728 -516.540701728 Force two-norm initial, final = 0.396758 0.000212882 Force max component initial, final = 0.315743 0.000138308 Final line search alpha, max atom move = 1 0.000138308 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10652 | 0.10652 | 0.10652 | 0.0 | 74.43 Neigh | 0.016381 | 0.016381 | 0.016381 | 0.0 | 11.45 Comm | 0.0057859 | 0.0057859 | 0.0057859 | 0.0 | 4.04 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.04 Modify | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.16 Other | | 0.01415 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1058773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058773 -516.54854 -516.54854 73.672065 140.44782 -148.59417 229.16254 -516.54854 0 1058800 -516.54874 -516.54874 2.2327516 -7.7196333 9.2533223 5.1645659 -516.54874 0 1058900 -516.54876 -516.54876 -0.20612208 -0.27043531 -0.1184737 -0.22945723 -516.54876 0 1059000 -516.54876 -516.54876 -0.016502808 0.12112835 -0.0055477669 -0.16508901 -516.54876 0 1059100 -516.54876 -516.54876 0.0035192641 -0.0025520929 0.0036035913 0.0095062941 -516.54876 0 1059200 -516.54876 -516.54876 -0.0031752196 -0.0029921308 -0.0025305987 -0.0040029293 -516.54876 0 1059224 -516.54876 -516.54876 -1.374899e-05 -2.2967762e-05 -1.9822105e-06 -1.6296998e-05 -516.54876 0 Loop time of 0.212676 on 1 procs for 451 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 = -516.548539524 -516.548762452 -516.548762452 Force two-norm initial, final = 0.250936 9.28154e-08 Force max component initial, final = 0.182111 2.24494e-08 Final line search alpha, max atom move = 1 2.24494e-08 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17328 | 0.17328 | 0.17328 | 0.0 | 81.48 Neigh | 0.0087438 | 0.0087438 | 0.0087438 | 0.0 | 4.11 Comm | 0.0076306 | 0.0076306 | 0.0076306 | 0.0 | 3.59 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.15 Other | | 0.02262 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1059224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059224 -516.54742 -516.54742 -17.95035 -32.543097 22.66215 -43.970103 -516.54742 0 1059300 -516.54742 -516.54742 1.1337776 1.1059612 2.0384755 0.25689613 -516.54742 0 1059400 -516.54743 -516.54743 0.07261259 0.12976788 0.076436352 0.011633537 -516.54743 0 1059500 -516.54743 -516.54743 0.0053766725 0.01678826 0.0049292613 -0.0055875037 -516.54743 0 1059600 -516.54743 -516.54743 -3.0111122e-06 2.9881352e-05 -2.4462704e-05 -1.4451985e-05 -516.54743 0 1059700 -516.54743 -516.54743 3.2204585e-08 -7.9001517e-08 1.3278303e-07 4.2832241e-08 -516.54743 0 1059722 -516.54743 -516.54743 9.809485e-10 2.5173577e-09 4.0774726e-09 -3.6519848e-09 -516.54743 0 Loop time of 0.223693 on 1 procs for 498 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.547416702 -516.547425056 -516.547425056 Force two-norm initial, final = 0.0483564 9.11553e-12 Force max component initial, final = 0.034945 3.24046e-12 Final line search alpha, max atom move = 1 3.24046e-12 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18924 | 0.18924 | 0.18924 | 0.0 | 84.60 Neigh | 0.001858 | 0.001858 | 0.001858 | 0.0 | 0.83 Comm | 0.0077467 | 0.0077467 | 0.0077467 | 0.0 | 3.46 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.03 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.17 Other | | 0.0244 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1059722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059722 -516.5378 -516.5378 -57.252294 -119.41513 181.67892 -234.02067 -516.5378 0 1059800 -516.53806 -516.53806 -0.13117146 -1.2935408 -1.1437399 2.0437663 -516.53806 0 1059900 -516.53806 -516.53806 -0.9943232 -1.5876446 -1.6140072 0.21868223 -516.53806 0 1060000 -516.53806 -516.53806 -0.28965945 -0.67875686 0.16012087 -0.35034237 -516.53806 0 1060100 -516.53806 -516.53806 0.0029328372 -0.043538598 0.014458527 0.037878583 -516.53806 0 1060200 -516.53806 -516.53806 -0.00075251995 -0.00091874165 0.00032857855 -0.0016673967 -516.53806 0 1060300 -516.53806 -516.53806 -5.6987312e-06 3.9248158e-05 8.3479724e-06 -6.4692325e-05 -516.53806 0 1060400 -516.53806 -516.53806 -2.5560502e-07 7.7113812e-07 1.2834998e-06 -2.821453e-06 -516.53806 0 1060500 -516.53806 -516.53806 -1.7854563e-07 -9.9932993e-08 -2.7426336e-07 -1.6144054e-07 -516.53806 0 1060529 -516.53806 -516.53806 -5.1211095e-09 -1.0079074e-07 3.3512256e-09 8.2076187e-08 -516.53806 0 Loop time of 0.371582 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 = -516.537795338 -516.538060649 -516.538060649 Force two-norm initial, final = 0.260766 1.06053e-10 Force max component initial, final = 0.185983 8.00991e-11 Final line search alpha, max atom move = 1 8.00991e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30773 | 0.30773 | 0.30773 | 0.0 | 82.82 Neigh | 0.0096664 | 0.0096664 | 0.0096664 | 0.0 | 2.60 Comm | 0.013352 | 0.013352 | 0.013352 | 0.0 | 3.59 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.16 Other | | 0.04012 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 1060529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060529 -516.52934 -516.52934 -84.587194 -104.53992 244.91067 -394.13233 -516.52934 0 1060600 -516.53015 -516.53015 -47.940359 -40.978832 -17.99031 -84.851935 -516.53015 0 1060700 -516.53019 -516.53019 -0.0078364023 -1.7431708 2.7576462 -1.0379845 -516.53019 0 1060800 -516.53019 -516.53019 0.1353831 0.096005921 -0.064763504 0.37490688 -516.53019 0 1060900 -516.53019 -516.53019 1.3855479 0.67048733 1.7126817 1.7734746 -516.53019 0 1061000 -516.53019 -516.53019 -0.00040436472 0.0014783542 -0.0016669322 -0.0010245162 -516.53019 0 1061035 -516.53019 -516.53019 -3.3695756e-05 -0.00013452649 9.9961794e-05 -6.6522573e-05 -516.53019 0 Loop time of 0.251497 on 1 procs for 506 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.529339526 -516.53018573 -516.53018573 Force two-norm initial, final = 0.391216 3.92945e-07 Force max component initial, final = 0.313203 1.06892e-07 Final line search alpha, max atom move = 1 1.06892e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19663 | 0.19663 | 0.19663 | 0.0 | 78.18 Neigh | 0.018203 | 0.018203 | 0.018203 | 0.0 | 7.24 Comm | 0.0098395 | 0.0098395 | 0.0098395 | 0.0 | 3.91 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.03 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.15 Other | | 0.02638 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1061035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061035 -516.53358 -516.53358 -163.24384 -104.96971 245.2547 -630.01651 -516.53358 0 1061100 -516.53593 -516.53593 10.10922 -63.032983 34.425321 58.935323 -516.53593 0 1061200 -516.53597 -516.53597 1.3901691 1.7698869 0.95861756 1.442003 -516.53597 0 1061300 -516.53598 -516.53598 -0.71896039 -0.63487245 -0.51479964 -1.0072091 -516.53598 0 1061400 -516.53598 -516.53598 -0.40906548 -0.74900255 0.007740498 -0.4859344 -516.53598 0 1061500 -516.53598 -516.53598 -0.012881944 -0.026858784 -0.01160387 -0.00018317881 -516.53598 0 1061600 -516.53598 -516.53598 -0.02950038 -0.053486843 -0.015148138 -0.019866157 -516.53598 0 1061700 -516.53598 -516.53598 -0.0017067031 -0.0015978012 -0.0020168631 -0.0015054448 -516.53598 0 1061800 -516.53598 -516.53598 -3.2761048e-05 -6.6234473e-05 3.5182201e-05 -6.7230872e-05 -516.53598 0 1061900 -516.53598 -516.53598 -1.3369397e-08 1.1985251e-08 2.1764773e-08 -7.3858216e-08 -516.53598 0 1061946 -516.53598 -516.53598 -1.1564979e-09 -3.3350799e-09 5.1899728e-09 -5.3243865e-09 -516.53598 0 Loop time of 0.428823 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.533581941 -516.535975316 -516.535975316 Force two-norm initial, final = 0.568292 9.9592e-12 Force max component initial, final = 0.500568 4.23039e-12 Final line search alpha, max atom move = 1 4.23039e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35133 | 0.35133 | 0.35133 | 0.0 | 81.93 Neigh | 0.014462 | 0.014462 | 0.014462 | 0.0 | 3.37 Comm | 0.015779 | 0.015779 | 0.015779 | 0.0 | 3.68 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.16 Other | | 0.04646 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1061946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061946 -516.56232 -516.56232 -235.13421 -65.134345 204.90113 -845.16943 -516.56232 0 1062000 -516.56608 -516.56608 6.9278827 11.163379 8.5981912 1.0220776 -516.56608 0 1062100 -516.56627 -516.56627 0.056544684 2.2904432 -5.0575607 2.9367515 -516.56627 0 1062200 -516.56627 -516.56627 0.010932813 -0.036454476 -0.37150394 0.44075686 -516.56627 0 1062300 -516.56627 -516.56627 -0.21227271 -0.34153026 0.06074576 -0.35603361 -516.56627 0 1062400 -516.56627 -516.56627 0.0029101677 0.0015243176 0.0030607618 0.0041454236 -516.56627 0 1062488 -516.56627 -516.56627 -1.1296081e-05 -2.3491863e-05 -1.5945324e-05 5.5489441e-06 -516.56627 0 Loop time of 0.252474 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.562322618 -516.566273921 -516.566273921 Force two-norm initial, final = 0.729246 2.95158e-08 Force max component initial, final = 0.671302 1.86536e-08 Final line search alpha, max atom move = 1 1.86536e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19978 | 0.19978 | 0.19978 | 0.0 | 79.13 Neigh | 0.014288 | 0.014288 | 0.014288 | 0.0 | 5.66 Comm | 0.0099125 | 0.0099125 | 0.0099125 | 0.0 | 3.93 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.16 Other | | 0.02803 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1062488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062488 -516.6126 -516.6126 -90.908584 219.30416 155.11021 -647.14013 -516.6126 0 1062500 -516.61429 -516.61429 34.665553 61.091868 17.104382 25.800408 -516.61429 0 1062600 -516.6147 -516.6147 0.53556841 -6.9167786 5.4129942 3.1104896 -516.6147 0 1062700 -516.6147 -516.6147 -1.8459852 -2.2248836 -1.2716254 -2.0414466 -516.6147 0 1062800 -516.6147 -516.6147 -0.010211143 0.042019062 -0.017797558 -0.054854932 -516.6147 0 1062900 -516.6147 -516.6147 1.1035169e-05 -1.302539e-05 -1.30901e-05 5.9220997e-05 -516.6147 0 1063000 -516.6147 -516.6147 1.0337661e-08 8.9947845e-08 1.2963798e-07 -1.8857284e-07 -516.6147 0 1063062 -516.6147 -516.6147 9.4577676e-09 8.5590459e-09 8.2300955e-09 1.1584161e-08 -516.6147 0 Loop time of 0.280995 on 1 procs for 574 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.612602637 -516.61470438 -516.61470438 Force two-norm initial, final = 0.585457 1.74976e-11 Force max component initial, final = 0.513826 9.19845e-12 Final line search alpha, max atom move = 1 9.19845e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21836 | 0.21836 | 0.21836 | 0.0 | 77.71 Neigh | 0.0193 | 0.0193 | 0.0193 | 0.0 | 6.87 Comm | 0.011315 | 0.011315 | 0.011315 | 0.0 | 4.03 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.15 Other | | 0.03149 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1063062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063062 -516.66781 -516.66781 21.668999 421.11824 109.10711 -465.21836 -516.66781 0 1063100 -516.66883 -516.66883 -10.342879 -34.061573 -10.083198 13.116135 -516.66883 0 1063200 -516.66888 -516.66888 -0.067498484 -5.303087 2.1143969 2.9861947 -516.66888 0 1063245 -516.66888 -516.66888 0.43936301 -0.096453269 -0.15140509 1.5659474 -516.66888 0 Loop time of 0.109217 on 1 procs for 183 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.667807105 -516.6688831 -516.6688831 Force two-norm initial, final = 0.522763 0.00129893 Force max component initial, final = 0.369315 0.00124329 Final line search alpha, max atom move = 0.00390625 4.8566e-06 Iterations, force evaluations = 183 381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075155 | 0.075155 | 0.075155 | 0.0 | 68.81 Neigh | 0.018109 | 0.018109 | 0.018109 | 0.0 | 16.58 Comm | 0.0048759 | 0.0048759 | 0.0048759 | 0.0 | 4.46 Output | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.03 Modify | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.14 Other | | 0.01089 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 1063245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063245 -516.71841 -516.71841 115.80213 553.5625 69.372981 -275.52909 -516.71841 0 1063300 -516.71881 -516.71881 12.107116 22.006119 16.185169 -1.8699392 -516.71881 0 1063400 -516.71882 -516.71882 0.19953431 0.83273112 -1.7274786 1.4933504 -516.71882 0 1063500 -516.71882 -516.71882 -0.15495728 -0.063817643 -0.2120003 -0.1890539 -516.71882 0 1063600 -516.71882 -516.71882 0.00036176051 0.00038439832 0.00043197809 0.00026890513 -516.71882 0 1063697 -516.71882 -516.71882 -3.7367885e-06 2.7115494e-05 4.2232981e-05 -8.055884e-05 -516.71882 0 Loop time of 0.213439 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 = -516.7184097 -516.718821861 -516.718821861 Force two-norm initial, final = 0.500223 7.67551e-08 Force max component initial, final = 0.439416 6.39572e-08 Final line search alpha, max atom move = 1 6.39572e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17175 | 0.17175 | 0.17175 | 0.0 | 80.47 Neigh | 0.0102 | 0.0102 | 0.0102 | 0.0 | 4.78 Comm | 0.0079997 | 0.0079997 | 0.0079997 | 0.0 | 3.75 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.17 Other | | 0.02307 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9439 ave 9439 max 9439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9439 Ave neighs/atom = 81.3707 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 : 1063697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063697 -516.75437 -516.75437 304.41031 841.08883 53.076503 19.0656 -516.75437 0 1063700 -516.75446 -516.75446 0.15478794 6.3062638 -19.514332 13.672432 -516.75446 0 1063800 -516.75446 -516.75446 -0.12894494 -0.01763601 -0.23221862 -0.13698019 -516.75446 0 1063900 -516.75446 -516.75446 -0.013644486 -0.016498275 -0.0097027391 -0.014732445 -516.75446 0 1064000 -516.75446 -516.75446 -0.0082950475 0.0060224587 -0.022971596 -0.0079360058 -516.75446 0 1064100 -516.75446 -516.75446 -0.0032397201 -0.0011730676 -0.0056341486 -0.0029119441 -516.75446 0 1064200 -516.75446 -516.75446 -2.7649947e-06 -7.2446627e-06 -1.0334496e-05 9.2841745e-06 -516.75446 0 1064214 -516.75446 -516.75446 -2.3697708e-06 5.3238526e-07 -3.9482075e-06 -3.69349e-06 -516.75446 0 Loop time of 0.22767 on 1 procs for 517 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 = -516.75436842 -516.754464896 -516.754464896 Force two-norm initial, final = 0.669168 5.04738e-09 Force max component initial, final = 0.667664 3.13487e-09 Final line search alpha, max atom move = 1 3.13487e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19263 | 0.19263 | 0.19263 | 0.0 | 84.61 Neigh | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.40 Comm | 0.0079865 | 0.0079865 | 0.0079865 | 0.0 | 3.51 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.18 Other | | 0.02565 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 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 : 1064214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064214 -516.76794 -516.76794 344.08435 746.66432 46.462471 239.12627 -516.76794 0 1064300 -516.76825 -516.76825 -2.1468651 1.3984671 -5.7983418 -2.0407205 -516.76825 0 1064400 -516.76825 -516.76825 0.10994555 -0.64054415 0.22946857 0.74091222 -516.76825 0 1064448 -516.76825 -516.76825 0.068800757 0.13796013 0.0079702075 0.060471936 -516.76825 0 Loop time of 0.112312 on 1 procs for 234 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.767939109 -516.76825452 -516.76825452 Force two-norm initial, final = 0.626856 0.000129812 Force max component initial, final = 0.592805 0.000109529 Final line search alpha, max atom move = 1 0.000109529 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086372 | 0.086372 | 0.086372 | 0.0 | 76.90 Neigh | 0.0093243 | 0.0093243 | 0.0093243 | 0.0 | 8.30 Comm | 0.0044816 | 0.0044816 | 0.0044816 | 0.0 | 3.99 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.03 Modify | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.17 Other | | 0.01192 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064448 -516.76151 -516.76151 314.66891 507.59859 37.736769 398.67138 -516.76151 0 1064500 -516.76223 -516.76223 13.090743 -26.694087 29.543323 36.422993 -516.76223 0 1064600 -516.76225 -516.76225 -8.107794 -8.4630477 -3.2924454 -12.567889 -516.76225 0 1064700 -516.76225 -516.76225 -0.56060988 -0.68972706 -0.39418102 -0.59792155 -516.76225 0 1064800 -516.76225 -516.76225 -0.073426593 0.37628398 -0.21809823 -0.37846553 -516.76225 0 1064900 -516.76225 -516.76225 0.00036996337 0.078776891 -0.035986562 -0.041680439 -516.76225 0 1065000 -516.76225 -516.76225 -0.0017209934 -0.0014643977 0.006302208 -0.010000791 -516.76225 0 1065100 -516.76225 -516.76225 -0.00034533779 -0.00028703896 -0.00055186154 -0.00019711285 -516.76225 0 1065200 -516.76225 -516.76225 0.0001371996 0.00013459144 0.00013356768 0.00014343969 -516.76225 0 1065300 -516.76225 -516.76225 -2.6711273e-08 -8.0812186e-08 3.7090634e-08 -3.6412267e-08 -516.76225 0 1065346 -516.76225 -516.76225 -5.263368e-10 7.4583951e-10 9.6856408e-10 -3.293414e-09 -516.76225 0 Loop time of 0.382912 on 1 procs for 898 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 = -516.761511232 -516.762254826 -516.762254826 Force two-norm initial, final = 0.525233 6.21237e-12 Force max component initial, final = 0.40309 2.61567e-12 Final line search alpha, max atom move = 1 2.61567e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31477 | 0.31477 | 0.31477 | 0.0 | 82.20 Neigh | 0.0075603 | 0.0075603 | 0.0075603 | 0.0 | 1.97 Comm | 0.014769 | 0.014769 | 0.014769 | 0.0 | 3.86 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.18 Other | | 0.04499 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065346 -516.7432 -516.7432 407.26503 548.32855 88.836611 584.62994 -516.7432 0 1065400 -516.74474 -516.74474 44.16445 27.67144 137.90952 -33.08761 -516.74474 0 1065500 -516.7448 -516.7448 -3.9210487 1.4150452 -9.1996175 -3.9785737 -516.7448 0 1065600 -516.7448 -516.7448 0.064569824 0.51968834 -0.62117095 0.29519208 -516.7448 0 1065700 -516.7448 -516.7448 -0.0014074253 0.0002326077 -0.0020035479 -0.0024513356 -516.7448 0 1065800 -516.7448 -516.7448 0.00014978316 -0.003123987 -0.0020228672 0.0055962036 -516.7448 0 1065900 -516.7448 -516.7448 5.0175638e-05 2.559775e-05 5.3532106e-05 7.1397059e-05 -516.7448 0 1066000 -516.7448 -516.7448 1.7976211e-05 9.8103965e-06 1.1463247e-05 3.2654988e-05 -516.7448 0 1066100 -516.7448 -516.7448 3.7280086e-09 5.8679811e-08 2.9445051e-08 -7.6940836e-08 -516.7448 0 1066111 -516.7448 -516.7448 -6.7792271e-08 -1.6847924e-07 1.7740798e-08 -5.2638367e-08 -516.7448 0 Loop time of 0.335954 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.743203103 -516.744798403 -516.744798403 Force two-norm initial, final = 0.66153 1.41288e-10 Force max component initial, final = 0.464367 1.3384e-10 Final line search alpha, max atom move = 1 1.3384e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26733 | 0.26733 | 0.26733 | 0.0 | 79.57 Neigh | 0.01315 | 0.01315 | 0.01315 | 0.0 | 3.91 Comm | 0.013803 | 0.013803 | 0.013803 | 0.0 | 4.11 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.04 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.17 Other | | 0.04099 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066111 -516.7225 -516.7225 375.08828 428.28289 75.250323 621.73163 -516.7225 0 1066200 -516.72429 -516.72429 5.223689 6.6126 3.8987241 5.1597428 -516.72429 0 1066300 -516.72432 -516.72432 1.6357197 2.6960288 1.1159342 1.0951961 -516.72432 0 1066400 -516.72432 -516.72432 -0.38495593 -0.72218951 -0.041658511 -0.39101975 -516.72432 0 1066500 -516.72432 -516.72432 -0.016523472 0.069779559 -0.067292896 -0.052057078 -516.72432 0 1066600 -516.72432 -516.72432 -0.01172058 0.00054159628 -0.066267336 0.030563999 -516.72432 0 1066700 -516.72432 -516.72432 -0.0013089878 -0.0018557567 -0.00056906193 -0.0015021448 -516.72432 0 1066800 -516.72432 -516.72432 -5.3611979e-05 -0.00015685765 0.00014568288 -0.00014966117 -516.72432 0 1066806 -516.72432 -516.72432 -3.2171235e-05 -2.351899e-05 -4.5527068e-05 -2.7467645e-05 -516.72432 0 Loop time of 0.301359 on 1 procs for 695 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 = -516.722499311 -516.724317176 -516.724317176 Force two-norm initial, final = 0.628653 5.98124e-08 Force max component initial, final = 0.49399 3.61842e-08 Final line search alpha, max atom move = 1 3.61842e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23791 | 0.23791 | 0.23791 | 0.0 | 78.94 Neigh | 0.014413 | 0.014413 | 0.014413 | 0.0 | 4.78 Comm | 0.012488 | 0.012488 | 0.012488 | 0.0 | 4.14 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.17 Other | | 0.03593 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066806 -516.69762 -516.69762 171.66094 -3.6801542 -1.234037 519.89702 -516.69762 0 1066900 -516.69891 -516.69891 -1.7115624 -3.395933 1.5971341 -3.3358883 -516.69891 0 1067000 -516.69892 -516.69892 0.075360518 0.23071812 0.40350343 -0.40813999 -516.69892 0 1067100 -516.69892 -516.69892 -0.0044538743 0.15360984 -0.085060137 -0.081911324 -516.69892 0 1067200 -516.69892 -516.69892 -0.0033380361 -0.012556901 -0.019140294 0.021683087 -516.69892 0 1067300 -516.69892 -516.69892 5.7274584e-05 7.0320763e-05 5.0269446e-05 5.1233542e-05 -516.69892 0 1067315 -516.69892 -516.69892 -7.5651679e-07 -2.7601794e-06 -2.1588907e-07 7.0651812e-07 -516.69892 0 Loop time of 0.233852 on 1 procs for 509 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 = -516.697615155 -516.69892414 -516.69892414 Force two-norm initial, final = 0.439544 2.89884e-08 Force max component initial, final = 0.4132 6.23871e-09 Final line search alpha, max atom move = 1 6.23871e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17954 | 0.17954 | 0.17954 | 0.0 | 76.77 Neigh | 0.016595 | 0.016595 | 0.016595 | 0.0 | 7.10 Comm | 0.0098667 | 0.0098667 | 0.0098667 | 0.0 | 4.22 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.16 Other | | 0.02739 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1067315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067315 -516.66808 -516.66808 -89.248575 -511.71297 -135.13273 379.09997 -516.66808 0 1067400 -516.66881 -516.66881 0.43039346 32.424031 -12.757893 -18.374957 -516.66881 0 1067500 -516.66882 -516.66882 -0.15350636 0.046078045 -0.26867939 -0.23791773 -516.66882 0 1067600 -516.66882 -516.66882 0.31294916 0.27189085 0.32216594 0.3447907 -516.66882 0 1067700 -516.66882 -516.66882 -0.10746372 -0.122284 -0.071586967 -0.1285202 -516.66882 0 1067800 -516.66882 -516.66882 -0.0020239891 -0.001153682 -0.0022512948 -0.0026669904 -516.66882 0 1067900 -516.66882 -516.66882 -0.00037009329 -0.00024546249 -0.00054291989 -0.00032189751 -516.66882 0 1068000 -516.66882 -516.66882 -1.2811193e-07 -3.9609209e-08 -1.2025818e-07 -2.2446841e-07 -516.66882 0 1068100 -516.66882 -516.66882 -3.5603655e-08 3.0779106e-08 -1.1178554e-07 -2.5804526e-08 -516.66882 0 1068158 -516.66882 -516.66882 -2.3865645e-09 -4.7918646e-09 4.5065613e-10 -2.8184851e-09 -516.66882 0 Loop time of 0.366745 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 = -516.668075878 -516.668819458 -516.668819458 Force two-norm initial, final = 0.528919 7.16857e-12 Force max component initial, final = 0.406768 3.80988e-12 Final line search alpha, max atom move = 1 3.80988e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30067 | 0.30067 | 0.30067 | 0.0 | 81.98 Neigh | 0.0087163 | 0.0087163 | 0.0087163 | 0.0 | 2.38 Comm | 0.013956 | 0.013956 | 0.013956 | 0.0 | 3.81 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.17 Other | | 0.04269 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068158 -516.63233 -516.63233 -255.79418 -832.99862 -263.78181 329.39789 -516.63233 0 1068200 -516.6329 -516.6329 -32.625274 -69.46677 -15.455749 -12.953304 -516.6329 0 1068300 -516.63292 -516.63292 -0.75831199 -1.198309 -0.066160932 -1.010466 -516.63292 0 1068400 -516.63293 -516.63293 0.33205392 1.0821511 0.28064282 -0.36663215 -516.63293 0 1068500 -516.63293 -516.63293 0.053923822 0.074923032 0.042567525 0.04428091 -516.63293 0 1068600 -516.63293 -516.63293 -0.0039518556 0.0025904388 -0.026956273 0.012510267 -516.63293 0 1068700 -516.63293 -516.63293 -0.0002284539 0.0047808798 0.0016618615 -0.007128103 -516.63293 0 1068800 -516.63293 -516.63293 3.7923493e-05 0.00034161052 -7.59644e-05 -0.00015187564 -516.63293 0 1068900 -516.63293 -516.63293 -1.5222507e-06 1.3941706e-06 -5.0036418e-06 -9.5728104e-07 -516.63293 0 1069000 -516.63293 -516.63293 1.4872723e-09 4.3870073e-09 -3.268226e-09 3.3430355e-09 -516.63293 0 1069067 -516.63293 -516.63293 5.3357599e-09 8.4831398e-09 1.1347486e-08 -3.8233456e-09 -516.63293 0 Loop time of 0.415191 on 1 procs for 909 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.632327975 -516.632925088 -516.632925088 Force two-norm initial, final = 0.747783 1.18501e-11 Force max component initial, final = 0.662172 9.01967e-12 Final line search alpha, max atom move = 1 9.01967e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34371 | 0.34371 | 0.34371 | 0.0 | 82.78 Neigh | 0.010548 | 0.010548 | 0.010548 | 0.0 | 2.54 Comm | 0.014929 | 0.014929 | 0.014929 | 0.0 | 3.60 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.16 Other | | 0.04521 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1069067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069067 -516.5887 -516.5887 -396.0441 -1072.1575 -395.12496 279.15014 -516.5887 0 1069100 -516.58917 -516.58917 63.43648 32.137641 9.9259454 148.24585 -516.58917 0 1069200 -516.5892 -516.5892 -2.7831082 -4.6969725 -6.0552442 2.4028921 -516.5892 0 1069300 -516.5892 -516.5892 0.56995885 -0.014540614 0.78855499 0.93586216 -516.5892 0 1069400 -516.5892 -516.5892 -0.015383819 -0.046578492 0.022644131 -0.022217097 -516.5892 0 1069500 -516.5892 -516.5892 -0.010972099 -0.043748682 -0.01074579 0.021578176 -516.5892 0 1069600 -516.5892 -516.5892 0.0015510881 0.0011704631 0.0022582719 0.0012245293 -516.5892 0 1069700 -516.5892 -516.5892 -1.3909531e-05 -1.4225384e-05 3.7447271e-05 -6.4950481e-05 -516.5892 0 1069738 -516.5892 -516.5892 -5.8938992e-06 -4.6853397e-06 -1.1947503e-05 -1.0488551e-06 -516.5892 0 Loop time of 0.309564 on 1 procs for 671 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 = -516.588700845 -516.589203077 -516.589203077 Force two-norm initial, final = 0.937992 1.0527e-08 Force max component initial, final = 0.852212 9.4952e-09 Final line search alpha, max atom move = 1 9.4952e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25295 | 0.25295 | 0.25295 | 0.0 | 81.71 Neigh | 0.011473 | 0.011473 | 0.011473 | 0.0 | 3.71 Comm | 0.011268 | 0.011268 | 0.011268 | 0.0 | 3.64 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.17 Other | | 0.03324 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 49 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 : 1069738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069738 -516.60027 -516.60027 -37.700739 -61.887726 348.1317 -399.34619 -516.60027 0 1069800 -516.60096 -516.60096 -8.0011209 6.5410723 -39.410931 8.8664958 -516.60096 0 1069900 -516.601 -516.601 2.3366094 4.9788625 -0.67377193 2.7047375 -516.601 0 1070000 -516.601 -516.601 0.072115006 0.20033715 -0.019032601 0.035040468 -516.601 0 1070100 -516.601 -516.601 0.01765729 0.2341791 -0.13133389 -0.049873341 -516.601 0 1070200 -516.601 -516.601 0.002357053 -0.00089265823 0.0040786267 0.0038851907 -516.601 0 1070300 -516.601 -516.601 1.7502247e-05 2.408379e-05 5.1632116e-05 -2.3209165e-05 -516.601 0 1070400 -516.601 -516.601 1.2243468e-06 7.8953896e-07 4.7025468e-06 -1.8190454e-06 -516.601 0 1070500 -516.601 -516.601 -7.2909731e-08 -4.6680774e-07 2.1331452e-07 3.4764023e-08 -516.601 0 1070559 -516.601 -516.601 1.1192507e-08 1.152126e-08 -5.3666336e-09 2.7422894e-08 -516.601 0 Loop time of 0.376602 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.600271249 -516.601002984 -516.601002984 Force two-norm initial, final = 0.436235 2.72951e-11 Force max component initial, final = 0.317369 2.17955e-11 Final line search alpha, max atom move = 1 2.17955e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31268 | 0.31268 | 0.31268 | 0.0 | 83.03 Neigh | 0.0089178 | 0.0089178 | 0.0089178 | 0.0 | 2.37 Comm | 0.013364 | 0.013364 | 0.013364 | 0.0 | 3.55 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.17 Other | | 0.04091 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 1070559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070559 -516.55071 -516.55071 -271.00637 -771.12617 -438.749 396.85605 -516.55071 0 1070600 -516.5515 -516.5515 31.847167 -8.3641353 -41.577075 145.48271 -516.5515 0 1070700 -516.55156 -516.55156 -17.10128 -7.1653665 -28.130655 -16.00782 -516.55156 0 1070800 -516.55156 -516.55156 0.14173866 -0.34547377 0.27717861 0.49351115 -516.55156 0 1070900 -516.55156 -516.55156 0.056195186 0.029520104 0.066209008 0.072856446 -516.55156 0 1071000 -516.55156 -516.55156 0.00014617757 -0.00062386946 -0.0013131438 0.002375546 -516.55156 0 1071048 -516.55156 -516.55156 0.00015242888 0.0006932613 0.00050307481 -0.00073904946 -516.55156 0 Loop time of 0.236277 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.550707957 -516.551558837 -516.551558837 Force two-norm initial, final = 0.779501 9.01591e-07 Force max component initial, final = 0.612774 5.87107e-07 Final line search alpha, max atom move = 1 5.87107e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18597 | 0.18597 | 0.18597 | 0.0 | 78.71 Neigh | 0.016358 | 0.016358 | 0.016358 | 0.0 | 6.92 Comm | 0.0090132 | 0.0090132 | 0.0090132 | 0.0 | 3.81 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.03 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.15 Other | | 0.02452 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 1071048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071048 -516.50843 -516.50843 -143.32733 -577.38561 -451.41876 598.82237 -516.50843 0 1071100 -516.51023 -516.51023 30.786281 29.988518 29.120784 33.249541 -516.51023 0 1071200 -516.51034 -516.51034 -4.7656642 -2.6227919 -3.4503964 -8.2238045 -516.51034 0 1071300 -516.51034 -516.51034 0.4692616 -0.052319844 2.0819237 -0.62181904 -516.51034 0 1071400 -516.51034 -516.51034 0.043035335 0.044247137 -0.0080118956 0.092870764 -516.51034 0 1071500 -516.51034 -516.51034 0.040634917 0.0042766809 0.036326809 0.08130126 -516.51034 0 1071600 -516.51034 -516.51034 0.0091399481 0.013594248 0.044093678 -0.030268082 -516.51034 0 1071700 -516.51034 -516.51034 0.0033525524 0.014708304 -0.012535819 0.0078851723 -516.51034 0 1071800 -516.51034 -516.51034 1.8363667e-05 -5.3102512e-05 9.4828877e-05 1.3364636e-05 -516.51034 0 1071835 -516.51034 -516.51034 -2.6094318e-06 1.2140474e-06 -5.6845299e-06 -3.3578129e-06 -516.51034 0 Loop time of 0.38184 on 1 procs for 787 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 = -516.508432944 -516.510340577 -516.510340577 Force two-norm initial, final = 0.768097 2.72886e-08 Force max component initial, final = 0.475828 5.3763e-09 Final line search alpha, max atom move = 1 5.3763e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3052 | 0.3052 | 0.3052 | 0.0 | 79.93 Neigh | 0.020756 | 0.020756 | 0.020756 | 0.0 | 5.44 Comm | 0.014437 | 0.014437 | 0.014437 | 0.0 | 3.78 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.04 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.16 Other | | 0.04071 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1071835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071835 -516.48586 -516.48586 -8.1114486 -359.0464 -414.2292 748.94126 -516.48586 0 1071900 -516.48868 -516.48868 13.402252 32.548662 41.526424 -33.868329 -516.48868 0 1072000 -516.48877 -516.48877 0.84744912 -0.93527764 -3.9438433 7.4214683 -516.48877 0 1072100 -516.48877 -516.48877 -0.028704864 -0.17780546 0.036593972 0.05509689 -516.48877 0 1072200 -516.48877 -516.48877 -0.16187081 -0.22262048 -0.51214318 0.24915122 -516.48877 0 1072300 -516.48877 -516.48877 -0.061523278 -0.064701543 -0.073092345 -0.046775945 -516.48877 0 1072400 -516.48877 -516.48877 3.9192587e-05 -0.00081416297 6.6222996e-05 0.00086551773 -516.48877 0 1072500 -516.48877 -516.48877 -9.9500637e-07 -1.7342461e-06 2.364509e-06 -3.615282e-06 -516.48877 0 1072600 -516.48877 -516.48877 9.1108719e-08 1.7575289e-07 1.184592e-07 -2.088593e-08 -516.48877 0 1072700 -516.48877 -516.48877 2.3154883e-09 1.7260122e-09 4.7777376e-09 4.4271508e-10 -516.48877 0 1072702 -516.48877 -516.48877 1.1739025e-08 -5.3648898e-09 5.1672432e-09 3.5414721e-08 -516.48877 0 Loop time of 0.40783 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.485861731 -516.488774222 -516.488774222 Force two-norm initial, final = 0.762296 2.92458e-11 Force max component initial, final = 0.595173 2.81389e-11 Final line search alpha, max atom move = 1 2.81389e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3342 | 0.3342 | 0.3342 | 0.0 | 81.95 Neigh | 0.013486 | 0.013486 | 0.013486 | 0.0 | 3.31 Comm | 0.014979 | 0.014979 | 0.014979 | 0.0 | 3.67 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.16 Other | | 0.04437 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1072702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072702 -516.48647 -516.48647 -1.7102884 -255.89022 -301.91301 552.67237 -516.48647 0 1072800 -516.48789 -516.48789 -1.9438669 12.683578 -19.733588 1.2184093 -516.48789 0 1072900 -516.4879 -516.4879 -0.35582732 -0.66995853 0.17320625 -0.57072968 -516.4879 0 1073000 -516.4879 -516.4879 0.021147854 0.12823489 -0.031951177 -0.032840156 -516.4879 0 1073100 -516.4879 -516.4879 0.0002836651 0.00032768162 0.00016687944 0.00035643423 -516.4879 0 1073200 -516.4879 -516.4879 2.9223929e-06 1.4278162e-06 1.4523114e-07 7.1941314e-06 -516.4879 0 1073300 -516.4879 -516.4879 1.4035383e-08 1.9449622e-07 -2.3538414e-07 8.2994067e-08 -516.4879 0 1073400 -516.4879 -516.4879 -1.1750527e-08 -1.2101331e-08 -3.0511681e-09 -2.0099083e-08 -516.4879 0 1073433 -516.4879 -516.4879 -1.3965649e-09 -1.7293396e-09 -2.5929337e-09 1.3257876e-10 -516.4879 0 Loop time of 0.352056 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.48646955 -516.487898392 -516.487898392 Force two-norm initial, final = 0.55859 5.57461e-12 Force max component initial, final = 0.439301 2.06147e-12 Final line search alpha, max atom move = 1 2.06147e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29075 | 0.29075 | 0.29075 | 0.0 | 82.59 Neigh | 0.0088215 | 0.0088215 | 0.0088215 | 0.0 | 2.51 Comm | 0.012904 | 0.012904 | 0.012904 | 0.0 | 3.67 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.17 Other | | 0.03888 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1073433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073433 -516.49938 -516.49938 -26.795301 -189.13979 -225.99924 334.75312 -516.49938 0 1073500 -516.49985 -516.49985 -1.3584342 14.451518 -17.702669 -0.82415142 -516.49985 0 1073600 -516.49986 -516.49986 -0.44568324 0.94985002 1.110567 -3.3974667 -516.49986 0 1073700 -516.49986 -516.49986 -0.099944236 -0.11626547 0.056079102 -0.23964634 -516.49986 0 1073766 -516.49986 -516.49986 -0.044311823 -0.030902144 -0.072299134 -0.029734191 -516.49986 0 Loop time of 0.162322 on 1 procs for 333 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 = -516.499380219 -516.499862497 -516.499862497 Force two-norm initial, final = 0.364932 8.64764e-05 Force max component initial, final = 0.266122 5.74824e-05 Final line search alpha, max atom move = 1 5.74824e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12712 | 0.12712 | 0.12712 | 0.0 | 78.31 Neigh | 0.011703 | 0.011703 | 0.011703 | 0.0 | 7.21 Comm | 0.0063314 | 0.0063314 | 0.0063314 | 0.0 | 3.90 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.16 Other | | 0.01686 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1073766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073766 -516.51652 -516.51652 -73.411992 -170.68481 -171.8558 122.30463 -516.51652 0 1073800 -516.51658 -516.51658 -8.6590704 -13.619124 -4.5407273 -7.8173593 -516.51658 0 1073900 -516.51658 -516.51658 -0.96536542 -2.1723857 2.7263131 -3.4500236 -516.51658 0 1074000 -516.51658 -516.51658 0.38250722 -0.1423728 0.79128503 0.49860944 -516.51658 0 1074100 -516.51658 -516.51658 0.10045117 0.05437213 0.29855163 -0.051570241 -516.51658 0 1074200 -516.51658 -516.51658 -0.0084891103 0.043671446 -0.07224596 0.0031071823 -516.51658 0 1074300 -516.51658 -516.51658 -0.013434414 -0.049167552 -0.0036358709 0.012500182 -516.51658 0 1074400 -516.51658 -516.51658 0.00034097218 0.0046198958 0.00015117995 -0.0037481592 -516.51658 0 1074500 -516.51658 -516.51658 -0.0005222627 -0.0008862006 0.0003505318 -0.0010311193 -516.51658 0 1074600 -516.51658 -516.51658 1.9828161e-07 6.105684e-06 -5.5405213e-06 2.9682069e-08 -516.51658 0 1074700 -516.51658 -516.51658 5.4851983e-08 -5.3379417e-08 7.9455973e-08 1.3847939e-07 -516.51658 0 1074761 -516.51658 -516.51658 -2.1616968e-09 -5.716053e-10 -2.085154e-09 -3.828331e-09 -516.51658 0 Loop time of 0.44945 on 1 procs for 995 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 = -516.516517192 -516.516584419 -516.516584419 Force two-norm initial, final = 0.21823 5.5811e-12 Force max component initial, final = 0.136629 3.04335e-12 Final line search alpha, max atom move = 1 3.04335e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37423 | 0.37423 | 0.37423 | 0.0 | 83.26 Neigh | 0.0063295 | 0.0063295 | 0.0063295 | 0.0 | 1.41 Comm | 0.016463 | 0.016463 | 0.016463 | 0.0 | 3.66 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.16 Other | | 0.05156 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1074761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074761 -516.53034 -516.53034 -129.88593 -196.73782 -114.78845 -78.131528 -516.53034 0 1074800 -516.53036 -516.53036 -4.5549026 -0.64119334 -16.814086 3.7905714 -516.53036 0 1074900 -516.53036 -516.53036 -0.53121854 -0.55798097 0.25866679 -1.2943414 -516.53036 0 1075000 -516.53036 -516.53036 -0.13692185 -0.22189083 -0.1299745 -0.058900224 -516.53036 0 1075100 -516.53036 -516.53036 -0.080692382 -0.083581005 -0.088130945 -0.070365197 -516.53036 0 1075200 -516.53036 -516.53036 0.058083983 0.1518232 0.078466021 -0.056037274 -516.53036 0 1075300 -516.53036 -516.53036 -0.00028015283 -0.00026135799 -0.00026189784 -0.00031720268 -516.53036 0 1075400 -516.53036 -516.53036 -6.065191e-05 -6.1185897e-05 -4.9043395e-05 -7.1726439e-05 -516.53036 0 1075500 -516.53036 -516.53036 -1.4368983e-07 -1.1043055e-06 6.2095462e-07 5.2281395e-08 -516.53036 0 1075511 -516.53036 -516.53036 2.4085345e-09 -3.494077e-09 3.5369819e-09 7.1826987e-09 -516.53036 0 Loop time of 0.335707 on 1 procs for 750 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.530335132 -516.53035805 -516.53035805 Force two-norm initial, final = 0.192236 3.74196e-11 Force max component initial, final = 0.156408 8.56928e-12 Final line search alpha, max atom move = 1 8.56928e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28257 | 0.28257 | 0.28257 | 0.0 | 84.17 Neigh | 0.0021598 | 0.0021598 | 0.0021598 | 0.0 | 0.64 Comm | 0.011978 | 0.011978 | 0.011978 | 0.0 | 3.57 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.17 Other | | 0.03833 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1075511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075511 -516.53453 -516.53453 -67.920675 -94.425652 -36.182538 -73.153836 -516.53453 0 1075600 -516.53454 -516.53454 0.045802014 -1.5218244 0.61165306 1.0475773 -516.53454 0 1075700 -516.53454 -516.53454 -0.093772893 -0.060591183 -0.060697491 -0.16003001 -516.53454 0 1075750 -516.53454 -516.53454 -0.046800192 -0.026567014 -0.060635797 -0.053197764 -516.53454 0 Loop time of 0.118325 on 1 procs for 239 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 = -516.534525995 -516.534544163 -516.534544163 Force two-norm initial, final = 0.100749 7.4799e-05 Force max component initial, final = 0.0750633 4.82003e-05 Final line search alpha, max atom move = 1 4.82003e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097008 | 0.097008 | 0.097008 | 0.0 | 81.98 Neigh | 0.0029657 | 0.0029657 | 0.0029657 | 0.0 | 2.51 Comm | 0.0044067 | 0.0044067 | 0.0044067 | 0.0 | 3.72 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.17 Other | | 0.01371 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075750 -516.52741 -516.52741 105.95962 148.43887 60.414726 109.02527 -516.52741 0 1075800 -516.52745 -516.52745 -1.0770627 0.30275526 -2.6100461 -0.92389743 -516.52745 0 1075900 -516.52745 -516.52745 -0.10924791 -0.71089955 0.22629188 0.15686395 -516.52745 0 1076000 -516.52745 -516.52745 0.022547429 -0.017964129 0.15662543 -0.071019013 -516.52745 0 1076100 -516.52745 -516.52745 0.01131815 0.09649624 0.00082087136 -0.063362662 -516.52745 0 1076200 -516.52745 -516.52745 -7.9652379e-05 -0.00015726521 8.0923786e-05 -0.00016261572 -516.52745 0 1076225 -516.52745 -516.52745 0.00024160964 0.0031291815 -0.0018842798 -0.00052007278 -516.52745 0 Loop time of 0.226591 on 1 procs for 475 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 = -516.527406653 -516.527448155 -516.527448155 Force two-norm initial, final = 0.156263 3.05827e-06 Force max component initial, final = 0.117996 2.48749e-06 Final line search alpha, max atom move = 1 2.48749e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1889 | 0.1889 | 0.1889 | 0.0 | 83.37 Neigh | 0.0034072 | 0.0034072 | 0.0034072 | 0.0 | 1.50 Comm | 0.0080702 | 0.0080702 | 0.0080702 | 0.0 | 3.56 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.04 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.17 Other | | 0.02576 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1076225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076225 -516.51216 -516.51216 112.76762 183.91527 129.91796 24.469634 -516.51216 0 1076300 -516.51216 -516.51216 -0.0016369 0.25484409 -0.37801186 0.11825707 -516.51216 0 1076400 -516.51216 -516.51216 0.028055974 0.03824469 0.015124914 0.030798317 -516.51216 0 1076500 -516.51216 -516.51216 0.0021016299 -0.0015346417 0.0027132019 0.0051263294 -516.51216 0 1076600 -516.51216 -516.51216 9.2852546e-05 -0.00012447549 0.00029396603 0.0001090671 -516.51216 0 1076653 -516.51216 -516.51216 1.7032075e-08 -1.5417463e-08 2.3011729e-08 4.3501959e-08 -516.51216 0 Loop time of 0.227217 on 1 procs for 428 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 = -516.512158207 -516.512164445 -516.512164445 Force two-norm initial, final = 0.180105 5.00325e-11 Force max component initial, final = 0.146206 3.45852e-11 Final line search alpha, max atom move = 1 3.45852e-11 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18995 | 0.18995 | 0.18995 | 0.0 | 83.60 Neigh | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.21 Comm | 0.0083635 | 0.0083635 | 0.0083635 | 0.0 | 3.68 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.18 Other | | 0.02793 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1076653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076653 -516.49581 -516.49581 69.516069 181.63931 186.8409 -159.932 -516.49581 0 1076700 -516.49593 -516.49593 2.6426271 3.1504775 1.6649679 3.112436 -516.49593 0 1076800 -516.49593 -516.49593 0.20919211 0.23098163 0.42249106 -0.025896352 -516.49593 0 1076900 -516.49593 -516.49593 0.133388 0.054214769 0.33938359 0.0065656451 -516.49593 0 1077000 -516.49593 -516.49593 0.030766398 -0.063813827 0.013350644 0.14276238 -516.49593 0 1077100 -516.49593 -516.49593 0.0021626473 0.0015437186 0.0020126586 0.0029315646 -516.49593 0 1077200 -516.49593 -516.49593 0.010146211 0.0049125315 0.022022938 0.0035031647 -516.49593 0 1077300 -516.49593 -516.49593 0.00035858614 0.00089916251 -0.0002664068 0.00044300271 -516.49593 0 1077390 -516.49593 -516.49593 -5.0410168e-05 -5.996599e-05 -4.1343707e-05 -4.9920806e-05 -516.49593 0 Loop time of 0.384061 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 = -516.495811762 -516.495934236 -516.495934236 Force two-norm initial, final = 0.246752 1.07409e-07 Force max component initial, final = 0.148541 4.76718e-08 Final line search alpha, max atom move = 1 4.76718e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31835 | 0.31835 | 0.31835 | 0.0 | 82.89 Neigh | 0.0071867 | 0.0071867 | 0.0071867 | 0.0 | 1.87 Comm | 0.013831 | 0.013831 | 0.013831 | 0.0 | 3.60 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.16 Other | | 0.04398 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077390 -516.48594 -516.48594 38.373936 224.26448 240.57492 -349.71759 -516.48594 0 1077400 -516.48639 -516.48639 28.157029 79.216662 -30.056381 35.310805 -516.48639 0 1077500 -516.48655 -516.48655 6.0906094 10.778056 1.4091058 6.0846663 -516.48655 0 1077600 -516.48655 -516.48655 -0.10050668 -0.56218637 0.048901256 0.21176508 -516.48655 0 1077700 -516.48655 -516.48655 -0.12680017 -0.10583308 -0.24477925 -0.029788186 -516.48655 0 1077800 -516.48655 -516.48655 -0.0022125239 -0.017924114 0.013817771 -0.0025312289 -516.48655 0 1077900 -516.48655 -516.48655 -9.3121009e-06 -3.1471035e-05 1.5044749e-05 -1.1510017e-05 -516.48655 0 1077992 -516.48655 -516.48655 -1.4883178e-08 -4.092981e-08 -3.7041647e-07 3.6669675e-07 -516.48655 0 Loop time of 0.329729 on 1 procs for 602 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 = -516.485941829 -516.486547723 -516.486547723 Force two-norm initial, final = 0.392148 4.17341e-10 Force max component initial, final = 0.278031 2.94449e-10 Final line search alpha, max atom move = 1 2.94449e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26683 | 0.26683 | 0.26683 | 0.0 | 80.92 Neigh | 0.011777 | 0.011777 | 0.011777 | 0.0 | 3.57 Comm | 0.012376 | 0.012376 | 0.012376 | 0.0 | 3.75 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.16 Other | | 0.03813 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1077992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077992 -516.49058 -516.49058 30.734484 311.78293 318.81496 -538.39443 -516.49058 0 1078000 -516.49153 -516.49153 -173.31276 -440.05991 -122.44974 42.571371 -516.49153 0 1078100 -516.49213 -516.49213 -13.086981 -21.056396 -9.5112611 -8.6932861 -516.49213 0 1078200 -516.49216 -516.49216 -1.7472717 -1.9121021 -1.4374735 -1.8922396 -516.49216 0 1078300 -516.49216 -516.49216 0.77490579 0.53563242 0.44705356 1.3420314 -516.49216 0 1078400 -516.49216 -516.49216 0.00097548171 -0.016598185 -0.0034586089 0.022983239 -516.49216 0 1078500 -516.49216 -516.49216 -0.00013414768 -3.2065918e-06 -0.00065079223 0.00025155577 -516.49216 0 1078590 -516.49216 -516.49216 -0.00014957806 -0.00020835087 1.6214357e-05 -0.00025659768 -516.49216 0 Loop time of 0.341763 on 1 procs for 598 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.490577942 -516.492157144 -516.492157144 Force two-norm initial, final = 0.572525 2.64504e-07 Force max component initial, final = 0.428 2.04011e-07 Final line search alpha, max atom move = 1 2.04011e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25922 | 0.25922 | 0.25922 | 0.0 | 75.85 Neigh | 0.025804 | 0.025804 | 0.025804 | 0.0 | 7.55 Comm | 0.013243 | 0.013243 | 0.013243 | 0.0 | 3.87 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.15 Other | | 0.04291 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 1078590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078590 -516.51678 -516.51678 10.259604 374.88024 397.77452 -741.87595 -516.51678 0 1078600 -516.51888 -516.51888 62.655996 106.25974 -4.953777 86.662023 -516.51888 0 1078700 -516.51971 -516.51971 8.7864923 11.136892 5.2249528 9.997632 -516.51971 0 1078800 -516.51973 -516.51973 0.39582496 2.8845365 -0.070663512 -1.6263981 -516.51973 0 1078900 -516.51974 -516.51974 -2.1518392 1.0806785 -0.54517613 -6.99102 -516.51974 0 1079000 -516.51974 -516.51974 -0.0056429966 -0.028761844 0.067854261 -0.056021407 -516.51974 0 1079100 -516.51974 -516.51974 -0.05346432 -0.044644905 -0.079168528 -0.036579529 -516.51974 0 1079200 -516.51974 -516.51974 0.001107852 0.0017609763 0.00054638744 0.0010161922 -516.51974 0 1079274 -516.51974 -516.51974 2.4152833e-05 4.4763968e-05 2.1006909e-05 6.6876213e-06 -516.51974 0 Loop time of 0.402205 on 1 procs for 684 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 = -516.516783363 -516.519735826 -516.519735826 Force two-norm initial, final = 0.756546 4.94847e-08 Force max component initial, final = 0.589662 3.55692e-08 Final line search alpha, max atom move = 1 3.55692e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31584 | 0.31584 | 0.31584 | 0.0 | 78.53 Neigh | 0.02523 | 0.02523 | 0.02523 | 0.0 | 6.27 Comm | 0.015158 | 0.015158 | 0.015158 | 0.0 | 3.77 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.16 Other | | 0.04519 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 1079274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079274 -516.56255 -516.56255 144.86795 583.86452 431.71757 -580.97824 -516.56255 0 1079300 -516.56402 -516.56402 0.78237258 38.399767 -36.748937 0.69628843 -516.56402 0 1079400 -516.56424 -516.56424 11.037459 -10.397407 24.232904 19.276882 -516.56424 0 1079500 -516.56424 -516.56424 2.9052104 1.4226149 6.0957256 1.1972905 -516.56424 0 1079600 -516.56424 -516.56424 0.084516376 0.12849661 0.0059439971 0.11910852 -516.56424 0 1079700 -516.56424 -516.56424 -0.010446585 -0.010535641 -0.01125285 -0.0095512637 -516.56424 0 1079800 -516.56424 -516.56424 -7.4353514e-05 -3.5410588e-05 0.00022903531 -0.00041668527 -516.56424 0 1079900 -516.56424 -516.56424 -3.4247606e-06 2.6004307e-05 -1.8782837e-05 -1.7495753e-05 -516.56424 0 1080000 -516.56424 -516.56424 7.2498503e-07 4.104476e-07 6.3470298e-07 1.1298045e-06 -516.56424 0 1080063 -516.56424 -516.56424 -1.7719782e-09 2.7407465e-09 1.0348138e-08 -1.840482e-08 -516.56424 0 Loop time of 0.427231 on 1 procs for 789 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 = -516.562550547 -516.564241989 -516.564241989 Force two-norm initial, final = 0.754237 3.54229e-11 Force max component initial, final = 0.463969 1.46292e-11 Final line search alpha, max atom move = 1 1.46292e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34403 | 0.34403 | 0.34403 | 0.0 | 80.52 Neigh | 0.021962 | 0.021962 | 0.021962 | 0.0 | 5.14 Comm | 0.015476 | 0.015476 | 0.015476 | 0.0 | 3.62 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.16 Other | | 0.04497 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1080063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080063 -516.61315 -516.61315 299.47221 821.03952 424.22721 -346.8501 -516.61315 0 1080100 -516.61374 -516.61374 -114.15192 -177.70953 -78.646958 -86.099267 -516.61374 0 1080200 -516.61379 -516.61379 0.30019503 -3.1103464 3.8221686 0.18876287 -516.61379 0 1080300 -516.61379 -516.61379 -0.046820936 -0.018474942 -0.087467249 -0.034520617 -516.61379 0 1080388 -516.61379 -516.61379 -0.0200532 0.0065422317 0.0034729499 -0.070174781 -516.61379 0 Loop time of 0.159738 on 1 procs for 325 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.613150196 -516.613789611 -516.613789611 Force two-norm initial, final = 0.789801 5.78552e-05 Force max component initial, final = 0.652403 5.57792e-05 Final line search alpha, max atom move = 1 5.57792e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12919 | 0.12919 | 0.12919 | 0.0 | 80.87 Neigh | 0.006995 | 0.006995 | 0.006995 | 0.0 | 4.38 Comm | 0.0058999 | 0.0058999 | 0.0058999 | 0.0 | 3.69 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.17 Other | | 0.01735 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 1080388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080388 -516.65539 -516.65539 430.75595 1038.5772 384.07631 -130.38568 -516.65539 0 1080400 -516.6556 -516.6556 -46.920976 -83.659649 -66.594314 9.491034 -516.6556 0 1080500 -516.65562 -516.65562 -0.010478316 0.53292136 -0.68354656 0.11919025 -516.65562 0 1080600 -516.65562 -516.65562 -0.10072715 -0.13103816 -0.30392169 0.13277839 -516.65562 0 1080700 -516.65562 -516.65562 -0.00061027424 -0.00010591064 -0.0017746388 4.972671e-05 -516.65562 0 1080800 -516.65562 -516.65562 1.7469676e-07 7.447259e-06 7.7209956e-06 -1.4644164e-05 -516.65562 0 1080900 -516.65562 -516.65562 -1.9743162e-09 -6.3518364e-09 -6.1257158e-10 1.0414593e-09 -516.65562 0 1080971 -516.65562 -516.65562 2.2439537e-09 7.5342637e-09 2.4799139e-09 -3.2823164e-09 -516.65562 0 Loop time of 0.268557 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.655392803 -516.655618623 -516.655618623 Force two-norm initial, final = 0.886816 7.75075e-12 Force max component initial, final = 0.825344 5.98663e-12 Final line search alpha, max atom move = 1 5.98663e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22141 | 0.22141 | 0.22141 | 0.0 | 82.44 Neigh | 0.0076027 | 0.0076027 | 0.0076027 | 0.0 | 2.83 Comm | 0.0097022 | 0.0097022 | 0.0097022 | 0.0 | 3.61 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.18 Other | | 0.02928 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1080971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080971 -516.6862 -516.6862 272.2545 746.82286 257.80427 -187.86364 -516.6862 0 1081000 -516.68642 -516.68642 -17.528471 -17.478426 -44.000517 8.8935293 -516.68642 0 1081100 -516.68644 -516.68644 0.25508452 -0.75815002 0.38302167 1.1403819 -516.68644 0 1081200 -516.68644 -516.68644 0.096970729 0.26533698 -0.17398052 0.19955572 -516.68644 0 1081215 -516.68644 -516.68644 -0.022162743 0.020736177 -0.060654572 -0.026569833 -516.68644 0 Loop time of 0.106382 on 1 procs for 244 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 = -516.686203887 -516.686440989 -516.686440989 Force two-norm initial, final = 0.647421 7.80776e-05 Force max component initial, final = 0.593617 4.8217e-05 Final line search alpha, max atom move = 1 4.8217e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081319 | 0.081319 | 0.081319 | 0.0 | 76.44 Neigh | 0.0076954 | 0.0076954 | 0.0076954 | 0.0 | 7.23 Comm | 0.0045559 | 0.0045559 | 0.0045559 | 0.0 | 4.28 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.04 Modify | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.19 Other | | 0.01257 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1081215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081215 -516.70854 -516.70854 93.722192 413.64337 130.03222 -262.50901 -516.70854 0 1081300 -516.70886 -516.70886 -3.0834461 -1.9799135 -11.348441 4.078016 -516.70886 0 1081400 -516.70887 -516.70887 1.2772801 0.69047202 1.1227927 2.0185755 -516.70887 0 1081459 -516.70887 -516.70887 -0.013950867 0.010008195 -0.028016337 -0.023844461 -516.70887 0 Loop time of 0.108778 on 1 procs for 244 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 = -516.708541332 -516.708870451 -516.708870451 Force two-norm initial, final = 0.408492 5.45149e-05 Force max component initial, final = 0.328825 2.22717e-05 Final line search alpha, max atom move = 1 2.22717e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081152 | 0.081152 | 0.081152 | 0.0 | 74.60 Neigh | 0.010142 | 0.010142 | 0.010142 | 0.0 | 9.32 Comm | 0.004776 | 0.004776 | 0.004776 | 0.0 | 4.39 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.02 Modify | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.17 Other | | 0.01249 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1081459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081459 -516.72377 -516.72377 -125.19029 -22.216768 30.997283 -384.35137 -516.72377 0 1081500 -516.72437 -516.72437 -5.3790792 -6.6640811 -13.575378 4.1022217 -516.72437 0 1081600 -516.72442 -516.72442 -1.8684537 -4.7610056 -0.818812 -0.025543533 -516.72442 0 1081700 -516.72442 -516.72442 0.017414215 -0.1189628 0.043367586 0.12783786 -516.72442 0 1081800 -516.72442 -516.72442 0.060364622 -0.16755751 0.058920963 0.28973041 -516.72442 0 1081900 -516.72442 -516.72442 -0.0062232318 0.012828292 -0.014698376 -0.016799611 -516.72442 0 1081963 -516.72442 -516.72442 0.00021283717 0.000558327 0.0002756087 -0.00019542419 -516.72442 0 Loop time of 0.225133 on 1 procs for 504 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 = -516.723771795 -516.724416859 -516.724416859 Force two-norm initial, final = 0.321819 1.26685e-06 Force max component initial, final = 0.305541 4.43779e-07 Final line search alpha, max atom move = 1 4.43779e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17047 | 0.17047 | 0.17047 | 0.0 | 75.72 Neigh | 0.016581 | 0.016581 | 0.016581 | 0.0 | 7.37 Comm | 0.0098901 | 0.0098901 | 0.0098901 | 0.0 | 4.39 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.03 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.18 Other | | 0.02772 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 1081963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081963 -516.73469 -516.73469 -282.48678 -349.46845 -34.252712 -463.73917 -516.73469 0 1082000 -516.73553 -516.73553 17.199585 13.200344 16.364137 22.034275 -516.73553 0 1082100 -516.73562 -516.73562 0.53228807 0.8523866 2.2844037 -1.5399261 -516.73562 0 1082200 -516.73562 -516.73562 0.22952278 0.39420574 0.34443486 -0.050072257 -516.73562 0 1082300 -516.73562 -516.73562 0.50151221 1.0476894 -0.068016022 0.52486322 -516.73562 0 1082400 -516.73562 -516.73562 -0.0013979227 0.0005951071 -0.00059938021 -0.0041894951 -516.73562 0 1082500 -516.73562 -516.73562 -0.0010116106 -0.0011372173 -0.00097463184 -0.00092298251 -516.73562 0 1082600 -516.73562 -516.73562 -9.9129419e-09 4.7762204e-09 -5.4863441e-08 2.0348395e-08 -516.73562 0 1082686 -516.73562 -516.73562 -6.9981541e-09 -9.853941e-09 -9.5819905e-09 -1.5585308e-09 -516.73562 0 Loop time of 0.298459 on 1 procs for 723 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 = -516.734685697 -516.735624693 -516.735624693 Force two-norm initial, final = 0.476359 1.49136e-11 Force max component initial, final = 0.368599 7.83123e-12 Final line search alpha, max atom move = 1 7.83123e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23123 | 0.23123 | 0.23123 | 0.0 | 77.48 Neigh | 0.016741 | 0.016741 | 0.016741 | 0.0 | 5.61 Comm | 0.013047 | 0.013047 | 0.013047 | 0.0 | 4.37 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.03 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.18 Other | | 0.03682 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082686 -516.74128 -516.74128 -350.50185 -509.62745 -88.649285 -453.22883 -516.74128 0 1082700 -516.74192 -516.74192 -36.434561 -46.366771 -71.342564 8.4056514 -516.74192 0 1082800 -516.74212 -516.74212 -0.32418385 -0.0060812621 -1.0814267 0.11495639 -516.74212 0 1082900 -516.74212 -516.74212 0.13121546 0.35221877 -0.59519226 0.63661987 -516.74212 0 1083000 -516.74212 -516.74212 -0.28555816 -0.76314369 -0.17451451 0.080983708 -516.74212 0 1083100 -516.74212 -516.74212 0.0073018112 0.0084171756 0.0088628997 0.0046253584 -516.74212 0 1083200 -516.74212 -516.74212 0.0022983913 0.0017572075 0.0043193411 0.00081862535 -516.74212 0 1083300 -516.74212 -516.74212 0.0020612278 0.0021577779 0.0034755661 0.00055033928 -516.74212 0 1083400 -516.74212 -516.74212 0.0014626801 0.00017972526 0.0028169693 0.0013913455 -516.74212 0 1083414 -516.74212 -516.74212 6.6662281e-06 0.00017423857 -5.9870494e-05 -9.4369395e-05 -516.74212 0 Loop time of 0.345841 on 1 procs for 728 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 = -516.741275738 -516.742124448 -516.742124448 Force two-norm initial, final = 0.557449 3.41256e-07 Force max component initial, final = 0.404974 1.38442e-07 Final line search alpha, max atom move = 1 1.38442e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2729 | 0.2729 | 0.2729 | 0.0 | 78.91 Neigh | 0.014397 | 0.014397 | 0.014397 | 0.0 | 4.16 Comm | 0.014226 | 0.014226 | 0.014226 | 0.0 | 4.11 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.04 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.18 Other | | 0.04354 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083414 -516.73354 -516.73354 -349.12736 -594.66833 -124.67524 -328.03852 -516.73354 0 1083500 -516.73398 -516.73398 -0.12981373 2.9090149 -2.530098 -0.7683581 -516.73398 0 1083600 -516.73399 -516.73399 -0.27849214 1.2629977 -0.70291046 -1.3955637 -516.73399 0 1083700 -516.73399 -516.73399 1.0085377 2.2750993 1.6384724 -0.88795879 -516.73399 0 1083800 -516.73399 -516.73399 0.1735069 0.16311816 0.13001839 0.22738417 -516.73399 0 1083900 -516.73399 -516.73399 0.0025576572 0.022937264 -0.0017659446 -0.013498348 -516.73399 0 1084000 -516.73399 -516.73399 1.9281026e-05 5.6153583e-05 3.1346289e-05 -2.9656793e-05 -516.73399 0 1084100 -516.73399 -516.73399 2.0230512e-06 1.7506686e-06 2.8173976e-06 1.5010875e-06 -516.73399 0 1084200 -516.73399 -516.73399 2.2420279e-08 1.124244e-07 -1.0505227e-07 5.9888704e-08 -516.73399 0 1084236 -516.73399 -516.73399 3.9326325e-09 -1.1079977e-08 6.6522022e-09 1.6225672e-08 -516.73399 0 Loop time of 0.361716 on 1 procs for 822 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 = -516.733538737 -516.733993416 -516.733993416 Force two-norm initial, final = 0.553814 2.7581e-11 Force max component initial, final = 0.472428 1.28882e-11 Final line search alpha, max atom move = 1 1.28882e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29489 | 0.29489 | 0.29489 | 0.0 | 81.53 Neigh | 0.011535 | 0.011535 | 0.011535 | 0.0 | 3.19 Comm | 0.013647 | 0.013647 | 0.013647 | 0.0 | 3.77 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.17 Other | | 0.04088 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 1084236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084236 -516.70684 -516.70684 -443.17731 -881.06678 -202.24614 -246.219 -516.70684 0 1084300 -516.70716 -516.70716 3.769627 5.3072547 3.0037374 2.9978888 -516.70716 0 1084400 -516.70717 -516.70717 -0.25134431 -0.32714772 -0.1368016 -0.29008362 -516.70717 0 1084500 -516.70717 -516.70717 0.0058536205 -0.024370562 -0.028845975 0.070777398 -516.70717 0 1084600 -516.70717 -516.70717 0.04246379 0.045561892 0.039603116 0.042226362 -516.70717 0 1084700 -516.70717 -516.70717 0.00021341856 0.0007994085 -0.00065888317 0.00049973033 -516.70717 0 1084797 -516.70717 -516.70717 -3.0436988e-05 -9.0519992e-06 8.6800478e-05 -0.00016905944 -516.70717 0 Loop time of 0.262042 on 1 procs for 561 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 = -516.706843822 -516.707168877 -516.707168877 Force two-norm initial, final = 0.746205 1.51764e-07 Force max component initial, final = 0.699785 1.34241e-07 Final line search alpha, max atom move = 1 1.34241e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21328 | 0.21328 | 0.21328 | 0.0 | 81.39 Neigh | 0.010489 | 0.010489 | 0.010489 | 0.0 | 4.00 Comm | 0.0096731 | 0.0096731 | 0.0096731 | 0.0 | 3.69 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.17 Other | | 0.0281 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 1084797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084797 -516.66234 -516.66234 -355.91429 -838.845 -230.02834 1.1304759 -516.66234 0 1084800 -516.66243 -516.66243 -8.8294466 -12.195273 6.9646739 -21.257741 -516.66243 0 1084900 -516.66243 -516.66243 -0.0021155339 -0.0017381674 -0.0046885291 8.0094939e-05 -516.66243 0 1085000 -516.66243 -516.66243 8.4356933e-05 7.3731468e-05 4.6123017e-05 0.00013321631 -516.66243 0 1085074 -516.66243 -516.66243 0.00017574592 0.00051293942 2.5438777e-05 -1.1140443e-05 -516.66243 0 Loop time of 0.12581 on 1 procs for 277 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.66234278 -516.662434452 -516.662434452 Force two-norm initial, final = 0.690682 4.09176e-07 Force max component initial, final = 0.666061 4.07321e-07 Final line search alpha, max atom move = 1 4.07321e-07 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10611 | 0.10611 | 0.10611 | 0.0 | 84.34 Neigh | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 1.15 Comm | 0.0043859 | 0.0043859 | 0.0043859 | 0.0 | 3.49 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.16 Other | | 0.01363 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085074 -516.60866 -516.60866 -167.11378 -584.32154 -232.22777 315.20798 -516.60866 0 1085100 -516.60916 -516.60916 -10.334686 -15.873828 -6.1888716 -8.9413577 -516.60916 0 1085200 -516.60923 -516.60923 0.17476581 -0.409968 0.16569669 0.76856873 -516.60923 0 1085300 -516.60923 -516.60923 0.59792217 0.30456907 0.87163734 0.61756008 -516.60923 0 1085400 -516.60923 -516.60923 0.26028515 0.50063453 0.25763876 0.022582159 -516.60923 0 1085500 -516.60923 -516.60923 -0.24780351 -0.2615752 -0.090449522 -0.39138582 -516.60923 0 1085600 -516.60923 -516.60923 -0.00042713489 -0.0013216391 -0.001557819 0.0015980534 -516.60923 0 1085617 -516.60923 -516.60923 0.00020862656 -0.0021779025 0.001452827 0.0013509552 -516.60923 0 Loop time of 0.259562 on 1 procs for 543 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.608661137 -516.609230169 -516.609230169 Force two-norm initial, final = 0.564888 3.47203e-06 Force max component initial, final = 0.463878 1.72931e-06 Final line search alpha, max atom move = 1 1.72931e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21009 | 0.21009 | 0.21009 | 0.0 | 80.94 Neigh | 0.011624 | 0.011624 | 0.011624 | 0.0 | 4.48 Comm | 0.0096867 | 0.0096867 | 0.0096867 | 0.0 | 3.73 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.15 Other | | 0.02768 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 1085617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085617 -516.5561 -516.5561 -63.248565 -446.06588 -260.28878 516.60896 -516.5561 0 1085700 -516.55754 -516.55754 30.658927 64.148377 26.464558 1.3638465 -516.55754 0 1085800 -516.55758 -516.55758 -0.10024864 -0.37045936 -0.018194376 0.087907814 -516.55758 0 1085900 -516.55758 -516.55758 0.013683717 0.0098412968 0.025844031 0.0053658229 -516.55758 0 1085991 -516.55758 -516.55758 0.0024937803 0.013173343 -0.00098034199 -0.0047116598 -516.55758 0 Loop time of 0.183773 on 1 procs for 374 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.556103897 -516.557577798 -516.557577798 Force two-norm initial, final = 0.596005 1.12159e-05 Force max component initial, final = 0.410121 1.04608e-05 Final line search alpha, max atom move = 1 1.04608e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14195 | 0.14195 | 0.14195 | 0.0 | 77.24 Neigh | 0.015188 | 0.015188 | 0.015188 | 0.0 | 8.26 Comm | 0.0071712 | 0.0071712 | 0.0071712 | 0.0 | 3.90 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.14 Other | | 0.01917 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 61 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085991 -516.51577 -516.51577 63.92158 -223.23094 -293.8034 708.79908 -516.51577 0 1086000 -516.51749 -516.51749 -291.26369 -537.45006 -278.43239 -57.908606 -516.51749 0 1086100 -516.51871 -516.51871 32.173114 37.618643 59.584193 -0.68349544 -516.51871 0 1086200 -516.51877 -516.51877 3.7866945 5.6770266 9.1071103 -3.4240533 -516.51877 0 1086300 -516.51877 -516.51877 0.086323764 0.070946439 0.10696217 0.081062681 -516.51877 0 1086400 -516.51877 -516.51877 0.0003276588 0.00026605837 0.00035651249 0.00036040554 -516.51877 0 1086500 -516.51877 -516.51877 2.6940563e-07 -1.5078912e-06 1.9261922e-06 3.8991585e-07 -516.51877 0 1086565 -516.51877 -516.51877 -1.0427431e-08 1.2414448e-08 -1.7196352e-08 -2.650039e-08 -516.51877 0 Loop time of 0.283745 on 1 procs for 574 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 = -516.515769845 -516.518772415 -516.518772415 Force two-norm initial, final = 0.661179 1.03044e-10 Force max component initial, final = 0.562769 2.14796e-11 Final line search alpha, max atom move = 1 2.14796e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22211 | 0.22211 | 0.22211 | 0.0 | 78.28 Neigh | 0.020777 | 0.020777 | 0.020777 | 0.0 | 7.32 Comm | 0.010953 | 0.010953 | 0.010953 | 0.0 | 3.86 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.16 Other | | 0.02938 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086565 -516.50064 -516.50064 183.53922 49.501971 -311.51477 812.63046 -516.50064 0 1086600 -516.50399 -516.50399 163.39003 458.70091 83.003567 -51.534382 -516.50399 0 1086700 -516.50444 -516.50444 -2.4141783 1.2118734 -2.3394434 -6.114965 -516.50444 0 1086800 -516.50445 -516.50445 -0.55035966 -1.3861787 0.021533211 -0.28643351 -516.50445 0 1086900 -516.50445 -516.50445 0.044711717 0.020069789 -0.083174428 0.19723979 -516.50445 0 1087000 -516.50445 -516.50445 0.10216474 0.063710754 0.21451365 0.028269819 -516.50445 0 1087100 -516.50445 -516.50445 0.0008242346 0.0035654505 -0.0012116739 0.00011892717 -516.50445 0 1087200 -516.50445 -516.50445 2.4122043e-06 -2.1625039e-06 2.3023632e-06 7.0967535e-06 -516.50445 0 1087238 -516.50445 -516.50445 5.6568125e-06 -1.8702599e-05 4.4409579e-05 -8.7365435e-06 -516.50445 0 Loop time of 0.341207 on 1 procs for 673 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.500644465 -516.504445464 -516.504445464 Force two-norm initial, final = 0.723566 3.9e-08 Force max component initial, final = 0.645415 3.52887e-08 Final line search alpha, max atom move = 1 3.52887e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27029 | 0.27029 | 0.27029 | 0.0 | 79.22 Neigh | 0.020664 | 0.020664 | 0.020664 | 0.0 | 6.06 Comm | 0.013115 | 0.013115 | 0.013115 | 0.0 | 3.84 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.15 Other | | 0.03652 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1087238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087238 -516.50733 -516.50733 71.356971 48.629627 -321.7062 487.14748 -516.50733 0 1087300 -516.50853 -516.50853 -8.3314378 -6.0951263 25.585884 -44.485071 -516.50853 0 1087400 -516.50857 -516.50857 -0.074796833 -0.82533264 0.040974804 0.55996734 -516.50857 0 1087500 -516.50857 -516.50857 -0.26561619 -0.15259033 -0.24883755 -0.39542067 -516.50857 0 1087600 -516.50857 -516.50857 0.38262157 0.89266794 -0.22589121 0.48108799 -516.50857 0 1087700 -516.50857 -516.50857 0.088218114 0.068981742 0.034798691 0.16087391 -516.50857 0 1087800 -516.50857 -516.50857 0.014697457 0.013848328 0.029541962 0.00070208141 -516.50857 0 1087900 -516.50857 -516.50857 0.0031722979 0.00064591611 0.008968806 -9.7828549e-05 -516.50857 0 1087941 -516.50857 -516.50857 -0.0021157581 -0.00042925332 -0.0057282033 -0.00018981782 -516.50857 0 Loop time of 0.34506 on 1 procs for 703 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.507326868 -516.50856568 -516.50856568 Force two-norm initial, final = 0.482023 5.71022e-06 Force max component initial, final = 0.387063 4.55264e-06 Final line search alpha, max atom move = 1 4.55264e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27599 | 0.27599 | 0.27599 | 0.0 | 79.98 Neigh | 0.019075 | 0.019075 | 0.019075 | 0.0 | 5.53 Comm | 0.013033 | 0.013033 | 0.013033 | 0.0 | 3.78 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.15 Other | | 0.03635 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1087941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087941 -516.51938 -516.51938 25.775473 51.309147 -240.71306 266.73033 -516.51938 0 1088000 -516.51971 -516.51971 -4.5164851 -4.3109243 -3.9026071 -5.3359237 -516.51971 0 1088100 -516.51972 -516.51972 -2.2997452 -2.6104781 -0.98622911 -3.3025283 -516.51972 0 1088200 -516.51972 -516.51972 -0.0067024612 0.012891889 0.0068698584 -0.039869131 -516.51972 0 1088300 -516.51972 -516.51972 -0.0018117842 -0.0036564427 -0.00025099726 -0.0015279125 -516.51972 0 1088400 -516.51972 -516.51972 -1.2203808e-05 -1.2380737e-05 -1.2569575e-05 -1.1661111e-05 -516.51972 0 1088415 -516.51972 -516.51972 6.2930348e-08 -9.9234202e-07 1.6450223e-06 -4.6388925e-07 -516.51972 0 Loop time of 0.228325 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.519377659 -516.519721443 -516.519721443 Force two-norm initial, final = 0.296445 1.73572e-09 Force max component initial, final = 0.211969 1.3075e-09 Final line search alpha, max atom move = 1 1.3075e-09 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18128 | 0.18128 | 0.18128 | 0.0 | 79.39 Neigh | 0.014608 | 0.014608 | 0.014608 | 0.0 | 6.40 Comm | 0.0084407 | 0.0084407 | 0.0084407 | 0.0 | 3.70 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.16 Other | | 0.02358 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088415 -516.52865 -516.52865 50.062821 81.795202 -86.870399 155.26366 -516.52865 0 1088500 -516.52876 -516.52876 -2.26554 -3.5464611 -4.5840058 1.3338469 -516.52876 0 1088600 -516.52876 -516.52876 0.34560915 0.62257464 0.6481021 -0.2338493 -516.52876 0 1088700 -516.52876 -516.52876 0.013841747 0.010222572 0.016934846 0.014367823 -516.52876 0 1088800 -516.52876 -516.52876 0.00027710092 -0.0027872519 -0.00097335068 0.0045919054 -516.52876 0 1088900 -516.52876 -516.52876 2.9727201e-06 2.0129527e-06 4.7251585e-06 2.180049e-06 -516.52876 0 1089000 -516.52876 -516.52876 2.5559542e-08 -3.784898e-08 1.434021e-07 -2.8874497e-08 -516.52876 0 1089043 -516.52876 -516.52876 -5.9055477e-09 -1.3071057e-08 -8.7657143e-09 4.1201284e-09 -516.52876 0 Loop time of 0.28955 on 1 procs for 628 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 = -516.528653126 -516.528757964 -516.528757964 Force two-norm initial, final = 0.160576 1.35691e-11 Force max component initial, final = 0.123397 1.03886e-11 Final line search alpha, max atom move = 1 1.03886e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24137 | 0.24137 | 0.24137 | 0.0 | 83.36 Neigh | 0.0062881 | 0.0062881 | 0.0062881 | 0.0 | 2.17 Comm | 0.010125 | 0.010125 | 0.010125 | 0.0 | 3.50 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.16 Other | | 0.03123 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1089043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089043 -516.527 -516.527 -13.178821 -20.047681 10.371468 -29.86025 -516.527 0 1089100 -516.527 -516.527 -1.125488 -1.7641751 -1.6160874 0.0037985928 -516.527 0 1089200 -516.527 -516.527 -0.15716905 0.081333673 -0.77321426 0.22037345 -516.527 0 1089300 -516.527 -516.527 -0.1423561 -0.46498803 0.12895333 -0.091033594 -516.527 0 1089400 -516.527 -516.527 -0.012560554 -0.016510912 -0.0072395733 -0.013931177 -516.527 0 1089500 -516.527 -516.527 0.0024989867 -0.010038567 -0.0027746013 0.020310128 -516.527 0 1089600 -516.527 -516.527 3.579434e-07 3.7198991e-06 1.8409783e-07 -2.8301667e-06 -516.527 0 1089700 -516.527 -516.527 -6.374222e-07 -9.0716153e-07 -4.0001225e-07 -6.0509281e-07 -516.527 0 1089800 -516.527 -516.527 -6.3515554e-09 -3.0415688e-08 -1.5537251e-09 1.2914747e-08 -516.527 0 1089864 -516.527 -516.527 -5.9268314e-10 6.3481394e-09 -2.014506e-09 -6.1116828e-09 -516.527 0 Loop time of 0.376477 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.52699924 -516.527003234 -516.527003234 Force two-norm initial, final = 0.0306996 9.07894e-12 Force max component initial, final = 0.023733 5.04549e-12 Final line search alpha, max atom move = 1 5.04549e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31914 | 0.31914 | 0.31914 | 0.0 | 84.77 Neigh | 0.0019519 | 0.0019519 | 0.0019519 | 0.0 | 0.52 Comm | 0.013063 | 0.013063 | 0.013063 | 0.0 | 3.47 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.03 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.17 Other | | 0.04159 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1089864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089864 -516.51631 -516.51631 -33.777108 -62.948101 125.69005 -164.07328 -516.51631 0 1089900 -516.51644 -516.51644 -3.1614982 -12.082532 -14.313536 16.911574 -516.51644 0 1090000 -516.51645 -516.51645 0.254857 0.31187775 0.90907705 -0.45638381 -516.51645 0 1090100 -516.51645 -516.51645 -0.54903317 -0.59357135 -0.72009873 -0.33342943 -516.51645 0 1090200 -516.51645 -516.51645 0.017031291 -0.10305207 0.10523586 0.048910088 -516.51645 0 1090300 -516.51645 -516.51645 0.025991587 0.030114569 0.021348789 0.026511404 -516.51645 0 1090400 -516.51645 -516.51645 -9.2040872e-06 1.8308231e-05 7.5603371e-05 -0.00012152386 -516.51645 0 1090500 -516.51645 -516.51645 5.3004167e-07 1.5075372e-07 -4.0949247e-06 5.534296e-06 -516.51645 0 1090600 -516.51645 -516.51645 -5.6348179e-07 -1.3630504e-07 -4.9185124e-07 -1.0622891e-06 -516.51645 0 1090656 -516.51645 -516.51645 4.5438368e-08 3.0567026e-08 7.7616502e-08 2.8131576e-08 -516.51645 0 Loop time of 0.369116 on 1 procs for 792 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.516312382 -516.516448782 -516.516448782 Force two-norm initial, final = 0.176774 7.01539e-11 Force max component initial, final = 0.130404 6.16825e-11 Final line search alpha, max atom move = 1 6.16825e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30514 | 0.30514 | 0.30514 | 0.0 | 82.67 Neigh | 0.010519 | 0.010519 | 0.010519 | 0.0 | 2.85 Comm | 0.01311 | 0.01311 | 0.01311 | 0.0 | 3.55 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.16 Other | | 0.03967 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 1090656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090656 -516.50588 -516.50588 -3.6865927 -18.317991 278.1307 -270.87249 -516.50588 0 1090700 -516.50627 -516.50627 30.561515 19.883305 48.907098 22.894142 -516.50627 0 1090800 -516.50631 -516.50631 3.9625898 0.21984222 5.9855975 5.6823297 -516.50631 0 1090900 -516.50631 -516.50631 0.13857908 0.70729795 -0.22355859 -0.068002114 -516.50631 0 1091000 -516.50631 -516.50631 -0.23950425 -0.42004559 -0.12064193 -0.17782523 -516.50631 0 1091100 -516.50631 -516.50631 -0.0020004553 -0.0024773989 -0.001849378 -0.0016745891 -516.50631 0 1091188 -516.50631 -516.50631 -1.4609466e-05 -2.9055702e-05 -2.3546157e-06 -1.2418079e-05 -516.50631 0 Loop time of 0.270521 on 1 procs for 532 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 = -516.505884961 -516.506305834 -516.506305834 Force two-norm initial, final = 0.316645 3.4365e-08 Force max component initial, final = 0.221042 2.30904e-08 Final line search alpha, max atom move = 1 2.30904e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22001 | 0.22001 | 0.22001 | 0.0 | 81.33 Neigh | 0.0096538 | 0.0096538 | 0.0096538 | 0.0 | 3.57 Comm | 0.010055 | 0.010055 | 0.010055 | 0.0 | 3.72 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.04 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.17 Other | | 0.03023 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 1091188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091188 -516.5045 -516.5045 -46.417719 -2.8988053 340.18808 -476.54244 -516.5045 0 1091200 -516.50549 -516.50549 -27.501915 -12.986391 -32.725657 -36.793697 -516.50549 0 1091300 -516.50597 -516.50597 -61.722475 -109.63871 42.857329 -118.38604 -516.50597 0 1091400 -516.50598 -516.50598 1.5084737 2.0034329 0.93344315 1.5885451 -516.50598 0 1091500 -516.50598 -516.50598 0.14267905 -0.65469064 0.26036329 0.82236449 -516.50598 0 1091600 -516.50598 -516.50598 0.0081237214 0.017587516 -0.015463552 0.0222472 -516.50598 0 1091700 -516.50598 -516.50598 0.0019601105 0.0048926646 0.00068880701 0.00029885975 -516.50598 0 1091800 -516.50598 -516.50598 0.00084014698 0.0012351341 -0.001106363 0.0023916699 -516.50598 0 1091819 -516.50598 -516.50598 -0.0019981666 -0.0017481319 -0.0025562478 -0.0016901201 -516.50598 0 Loop time of 0.332006 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.504500996 -516.505981903 -516.505981903 Force two-norm initial, final = 0.481084 4.25618e-06 Force max component initial, final = 0.378693 2.03069e-06 Final line search alpha, max atom move = 1 2.03069e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26645 | 0.26645 | 0.26645 | 0.0 | 80.26 Neigh | 0.01502 | 0.01502 | 0.01502 | 0.0 | 4.52 Comm | 0.012595 | 0.012595 | 0.012595 | 0.0 | 3.79 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.16 Other | | 0.03729 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1091819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091819 -516.52341 -516.52341 -138.679 3.1531865 324.27977 -743.46994 -516.52341 0 1091900 -516.52692 -516.52692 7.9581234 15.226196 -3.643545 12.291719 -516.52692 0 1092000 -516.52699 -516.52699 -1.1156239 -4.5668353 11.773564 -10.5536 -516.52699 0 1092100 -516.52699 -516.52699 0.11175301 0.14582706 0.11749757 0.071934412 -516.52699 0 1092200 -516.52699 -516.52699 0.016729552 0.053168956 0.037864813 -0.040845115 -516.52699 0 1092300 -516.52699 -516.52699 0.00010618188 9.5250789e-05 0.00042786897 -0.00020457413 -516.52699 0 1092400 -516.52699 -516.52699 1.7687133e-05 6.1269781e-05 -7.2069909e-07 -7.4876826e-06 -516.52699 0 1092440 -516.52699 -516.52699 -3.2535139e-07 -4.6444192e-07 -2.4782429e-07 -2.6378797e-07 -516.52699 0 Loop time of 0.314976 on 1 procs for 621 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 = -516.523405199 -516.526989063 -516.526989063 Force two-norm initial, final = 0.673181 9.11845e-10 Force max component initial, final = 0.590675 3.68873e-10 Final line search alpha, max atom move = 1 3.68873e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24932 | 0.24932 | 0.24932 | 0.0 | 79.16 Neigh | 0.019224 | 0.019224 | 0.019224 | 0.0 | 6.10 Comm | 0.012031 | 0.012031 | 0.012031 | 0.0 | 3.82 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.17 Other | | 0.03379 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1092440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092440 -516.5672 -516.5672 -37.605428 232.2147 287.55469 -632.58567 -516.5672 0 1092500 -516.56929 -516.56929 -49.326054 -88.493081 57.664322 -117.1494 -516.56929 0 1092600 -516.56943 -516.56943 -15.640133 -21.868613 -41.435775 16.383989 -516.56943 0 1092700 -516.56944 -516.56944 -2.2240567 -2.6207988 -3.1333921 -0.91797925 -516.56944 0 1092799 -516.56944 -516.56944 0.027278147 0.026502203 0.018326171 0.037006066 -516.56944 0 Loop time of 0.198553 on 1 procs for 359 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 = -516.56720159 -516.569435783 -516.569435783 Force two-norm initial, final = 0.607053 5.81523e-05 Force max component initial, final = 0.502391 2.93926e-05 Final line search alpha, max atom move = 1 2.93926e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14592 | 0.14592 | 0.14592 | 0.0 | 73.49 Neigh | 0.023307 | 0.023307 | 0.023307 | 0.0 | 11.74 Comm | 0.0082483 | 0.0082483 | 0.0082483 | 0.0 | 4.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.16 Other | | 0.02071 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092799 -516.62015 -516.62015 92.554548 448.0809 256.54717 -426.96443 -516.62015 0 1092800 -516.62022 -516.62022 -103.56214 -85.123584 -117.81117 -107.75166 -516.62022 0 1092900 -516.62113 -516.62113 16.963374 20.864404 4.6566743 25.369045 -516.62113 0 1093000 -516.62114 -516.62114 -0.20796888 -0.27698448 0.071735766 -0.41865792 -516.62114 0 1093100 -516.62114 -516.62114 -0.36942983 -0.75799816 -0.21714602 -0.13314532 -516.62114 0 1093200 -516.62114 -516.62114 -0.021583571 -0.004411911 -0.031444812 -0.028893989 -516.62114 0 1093300 -516.62114 -516.62114 -6.0347752e-05 3.921376e-05 -0.00032432266 0.00010406565 -516.62114 0 1093400 -516.62114 -516.62114 -4.1696414e-06 -5.9318828e-06 -2.953847e-06 -3.6231945e-06 -516.62114 0 1093500 -516.62114 -516.62114 -6.9482144e-08 -4.5476029e-08 1.0936124e-07 -2.7233165e-07 -516.62114 0 1093554 -516.62114 -516.62114 2.4920823e-08 2.9410758e-08 2.1748933e-08 2.3602778e-08 -516.62114 0 Loop time of 0.353721 on 1 procs for 755 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 = -516.620153378 -516.621137788 -516.621137788 Force two-norm initial, final = 0.545673 3.79683e-11 Force max component initial, final = 0.35579 2.33487e-11 Final line search alpha, max atom move = 1 2.33487e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28989 | 0.28989 | 0.28989 | 0.0 | 81.95 Neigh | 0.012111 | 0.012111 | 0.012111 | 0.0 | 3.42 Comm | 0.012757 | 0.012757 | 0.012757 | 0.0 | 3.61 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.04 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.15 Other | | 0.03829 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1093554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093554 -516.67183 -516.67183 198.98763 592.16928 230.88645 -226.09284 -516.67183 0 1093600 -516.67214 -516.67214 -2.6749666 -3.9088417 -5.9293698 1.8133116 -516.67214 0 1093700 -516.67214 -516.67214 -0.22544557 0.060065349 -0.35374057 -0.38266151 -516.67214 0 1093800 -516.67214 -516.67214 -0.17006323 -0.24369295 -0.27241485 0.0059181216 -516.67214 0 1093900 -516.67214 -516.67214 -0.25269253 0.0050113628 -0.45340342 -0.30968554 -516.67214 0 1094000 -516.67214 -516.67214 -0.00025804669 -0.00039211772 -0.00031181377 -7.0208568e-05 -516.67214 0 1094100 -516.67214 -516.67214 -1.2335557e-06 -5.4101928e-07 5.6871951e-06 -8.846843e-06 -516.67214 0 1094147 -516.67214 -516.67214 1.7386914e-06 1.6464313e-06 1.6485914e-06 1.9210513e-06 -516.67214 0 Loop time of 0.283813 on 1 procs for 593 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.671827904 -516.6721444 -516.6721444 Force two-norm initial, final = 0.539762 2.43782e-09 Force max component initial, final = 0.470179 1.52561e-09 Final line search alpha, max atom move = 1 1.52561e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23132 | 0.23132 | 0.23132 | 0.0 | 81.50 Neigh | 0.010064 | 0.010064 | 0.010064 | 0.0 | 3.55 Comm | 0.01052 | 0.01052 | 0.01052 | 0.0 | 3.71 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.16 Other | | 0.03136 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1094147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094147 -516.7126 -516.7126 396.72635 893.61864 226.93065 69.629763 -516.7126 0 1094200 -516.71271 -516.71271 -0.63107866 -0.14743133 -0.67607092 -1.0697337 -516.71271 0 1094300 -516.71271 -516.71271 -0.12575715 -0.11152274 -0.005038341 -0.26071037 -516.71271 0 1094400 -516.71271 -516.71271 0.018739967 0.046143401 -0.048413155 0.058489657 -516.71271 0 1094500 -516.71271 -516.71271 -0.001578621 -0.013388178 -0.00081506514 0.0094673798 -516.71271 0 1094600 -516.71271 -516.71271 -1.3111218e-05 -1.1404151e-05 -1.1664881e-05 -1.6264623e-05 -516.71271 0 1094690 -516.71271 -516.71271 -3.2502427e-08 -7.9990678e-08 -1.4065796e-08 -3.4508066e-09 -516.71271 0 Loop time of 0.240445 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.71259599 -516.712711146 -516.712711146 Force two-norm initial, final = 0.734338 6.75489e-11 Force max component initial, final = 0.709573 6.35118e-11 Final line search alpha, max atom move = 1 6.35118e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20269 | 0.20269 | 0.20269 | 0.0 | 84.30 Neigh | 0.0018752 | 0.0018752 | 0.0018752 | 0.0 | 0.78 Comm | 0.0084889 | 0.0084889 | 0.0084889 | 0.0 | 3.53 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.03 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.18 Other | | 0.02689 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1094690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094690 -516.73476 -516.73476 396.59665 799.97752 178.82016 210.99228 -516.73476 0 1094700 -516.73497 -516.73497 -41.26837 -108.84345 10.053373 -25.015031 -516.73497 0 1094800 -516.73502 -516.73502 -8.9999176 -12.564662 -6.1759466 -8.259144 -516.73502 0 1094900 -516.73503 -516.73503 0.01326501 0.068678074 0.069195235 -0.098078279 -516.73503 0 1095000 -516.73503 -516.73503 -0.06725117 -0.050823684 -0.11323436 -0.037695465 -516.73503 0 1095100 -516.73503 -516.73503 -0.019004355 -0.11763517 -0.076583258 0.13720537 -516.73503 0 1095200 -516.73503 -516.73503 -2.0153732e-05 -0.00027747566 -0.0001446314 0.00036164587 -516.73503 0 1095300 -516.73503 -516.73503 -8.1533697e-08 -3.8585646e-07 6.2101947e-08 7.9153421e-08 -516.73503 0 1095400 -516.73503 -516.73503 -9.5670936e-10 -2.8174483e-10 -1.1102864e-11 -2.5772804e-09 -516.73503 0 1095445 -516.73503 -516.73503 -1.9753576e-08 -4.3655005e-08 -2.713228e-08 1.1526557e-08 -516.73503 0 Loop time of 0.344765 on 1 procs for 755 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 = -516.734761035 -516.735025432 -516.735025432 Force two-norm initial, final = 0.674675 4.201e-11 Force max component initial, final = 0.635357 3.46712e-11 Final line search alpha, max atom move = 1 3.46712e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28149 | 0.28149 | 0.28149 | 0.0 | 81.65 Neigh | 0.004108 | 0.004108 | 0.004108 | 0.0 | 1.19 Comm | 0.012919 | 0.012919 | 0.012919 | 0.0 | 3.75 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.04 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.18 Other | | 0.04548 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1095445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095445 -516.73901 -516.73901 300.62092 526.45024 106.2529 269.15962 -516.73901 0 1095500 -516.73937 -516.73937 -16.480442 3.7213882 -31.649385 -21.51333 -516.73937 0 1095600 -516.73938 -516.73938 -0.66224315 1.9069378 -2.1483639 -1.7453034 -516.73938 0 1095700 -516.73938 -516.73938 -0.48866521 0.037108707 -0.5679076 -0.93519674 -516.73938 0 1095800 -516.73938 -516.73938 0.022006027 0.023112789 0.020540836 0.022364457 -516.73938 0 1095900 -516.73938 -516.73938 0.0019970962 -0.00041564809 0.0035212707 0.0028856659 -516.73938 0 1096000 -516.73938 -516.73938 0.00054181024 0.00058503036 0.0010336331 6.7673128e-06 -516.73938 0 1096100 -516.73938 -516.73938 4.4871789e-05 -1.7394937e-05 8.269371e-05 6.9316593e-05 -516.73938 0 1096200 -516.73938 -516.73938 -1.4360247e-05 -1.4217127e-05 -1.4710751e-05 -1.4152863e-05 -516.73938 0 1096300 -516.73938 -516.73938 -4.5689371e-08 -2.6653807e-08 -9.4111437e-08 -1.6302868e-08 -516.73938 0 1096309 -516.73938 -516.73938 7.6519646e-09 3.1186954e-09 3.1077025e-10 1.9526428e-08 -516.73938 0 Loop time of 0.376998 on 1 procs for 864 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.739010149 -516.739376124 -516.739376124 Force two-norm initial, final = 0.483479 1.74004e-11 Force max component initial, final = 0.418217 1.55143e-11 Final line search alpha, max atom move = 1 1.55143e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30459 | 0.30459 | 0.30459 | 0.0 | 80.79 Neigh | 0.0081701 | 0.0081701 | 0.0081701 | 0.0 | 2.17 Comm | 0.015474 | 0.015474 | 0.015474 | 0.0 | 4.10 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.04 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.18 Other | | 0.04793 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 1096309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096309 -516.731 -516.731 318.50512 495.384 75.556008 384.57535 -516.731 0 1096400 -516.73175 -516.73175 4.8071367 6.4596945 6.7803696 1.1813458 -516.73175 0 1096500 -516.73176 -516.73176 -0.79665932 0.0025346123 -0.97910777 -1.4134048 -516.73176 0 1096600 -516.73176 -516.73176 -0.24235346 -0.36657606 0.12649929 -0.4869836 -516.73176 0 1096700 -516.73176 -516.73176 0.014806162 0.010006149 0.0091154597 0.025296878 -516.73176 0 1096800 -516.73176 -516.73176 -6.4492602e-06 -6.1823839e-06 -6.2043866e-06 -6.96101e-06 -516.73176 0 1096900 -516.73176 -516.73176 5.629898e-09 1.2063378e-08 3.4035102e-09 1.4228057e-09 -516.73176 0 1096916 -516.73176 -516.73176 -6.2897018e-10 2.7680121e-09 -2.6689805e-09 -1.9859422e-09 -516.73176 0 Loop time of 0.280473 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 = -516.731004017 -516.731756138 -516.731756138 Force two-norm initial, final = 0.514004 4.38791e-12 Force max component initial, final = 0.393617 2.19955e-12 Final line search alpha, max atom move = 1 2.19955e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2204 | 0.2204 | 0.2204 | 0.0 | 78.58 Neigh | 0.0082541 | 0.0082541 | 0.0082541 | 0.0 | 2.94 Comm | 0.012197 | 0.012197 | 0.012197 | 0.0 | 4.35 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.19 Other | | 0.03901 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 1096916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096916 -516.71971 -516.71971 207.45891 256.06944 10.798658 355.50861 -516.71971 0 1097000 -516.72036 -516.72036 -17.858841 -17.564126 -13.611595 -22.400803 -516.72036 0 1097100 -516.72036 -516.72036 0.0091827821 -0.047002704 -0.018611077 0.093162127 -516.72036 0 1097200 -516.72036 -516.72036 0.018166789 0.031005108 0.0020860751 0.021409185 -516.72036 0 1097300 -516.72036 -516.72036 -0.0035839324 0.00060610472 -0.00061291094 -0.010744991 -516.72036 0 1097400 -516.72036 -516.72036 -4.2303435e-07 -1.1700602e-06 3.628297e-07 -4.6187254e-07 -516.72036 0 1097500 -516.72036 -516.72036 -9.7865731e-09 -1.1555648e-08 -4.4204483e-09 -1.3383623e-08 -516.72036 0 1097509 -516.72036 -516.72036 1.3136494e-09 2.783466e-08 -5.3715254e-09 -1.8522186e-08 -516.72036 0 Loop time of 0.276685 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.719714808 -516.720363147 -516.720363147 Force two-norm initial, final = 0.363641 2.70012e-11 Force max component initial, final = 0.282544 2.21241e-11 Final line search alpha, max atom move = 1 2.21241e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21828 | 0.21828 | 0.21828 | 0.0 | 78.89 Neigh | 0.0076325 | 0.0076325 | 0.0076325 | 0.0 | 2.76 Comm | 0.012138 | 0.012138 | 0.012138 | 0.0 | 4.39 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.04 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.17 Other | | 0.03806 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1097509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097509 -516.70283 -516.70283 52.20726 -86.208214 -48.135304 290.9653 -516.70283 0 1097600 -516.70327 -516.70327 -1.4269419 -2.0844173 -0.10417901 -2.0922293 -516.70327 0 1097700 -516.70327 -516.70327 0.16667876 -0.66358975 0.80692062 0.35670541 -516.70327 0 1097800 -516.70327 -516.70327 1.0386204 0.54461339 0.73258033 1.8386674 -516.70327 0 1097900 -516.70327 -516.70327 -0.0054514857 -0.022696976 -0.0358339 0.04217642 -516.70327 0 1098000 -516.70327 -516.70327 -4.5615142e-05 -3.9621747e-05 -2.0774191e-05 -7.6449487e-05 -516.70327 0 1098100 -516.70327 -516.70327 4.7439062e-08 1.4733408e-07 1.3808804e-08 -1.8825701e-08 -516.70327 0 1098200 -516.70327 -516.70327 -3.7625116e-09 -8.8667933e-10 4.3368541e-09 -1.473771e-08 -516.70327 0 1098215 -516.70327 -516.70327 -8.7219777e-10 1.8281739e-09 -4.6196521e-09 1.7488489e-10 -516.70327 0 Loop time of 0.296094 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 = -516.702826951 -516.703274955 -516.703274955 Force two-norm initial, final = 0.259239 6.37798e-12 Force max component initial, final = 0.231289 3.67248e-12 Final line search alpha, max atom move = 1 3.67248e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23588 | 0.23588 | 0.23588 | 0.0 | 79.66 Neigh | 0.0089934 | 0.0089934 | 0.0089934 | 0.0 | 3.04 Comm | 0.012419 | 0.012419 | 0.012419 | 0.0 | 4.19 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.04 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.18 Other | | 0.03814 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1098215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098215 -516.67861 -516.67861 -161.03362 -516.22386 -164.11364 197.23664 -516.67861 0 1098300 -516.67886 -516.67886 4.9835975 3.5655564 -2.0724682 13.457704 -516.67886 0 1098400 -516.67886 -516.67886 -0.045444367 -0.10732985 -0.09468669 0.065683438 -516.67886 0 1098500 -516.67886 -516.67886 0.044254924 0.010579118 0.083720734 0.038464919 -516.67886 0 1098509 -516.67886 -516.67886 -0.018764861 -0.0092499156 -0.020061109 -0.026983559 -516.67886 0 Loop time of 0.154623 on 1 procs for 294 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 = -516.678614123 -516.678862638 -516.678862638 Force two-norm initial, final = 0.462179 3.63351e-05 Force max component initial, final = 0.410381 2.14472e-05 Final line search alpha, max atom move = 1 2.14472e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11796 | 0.11796 | 0.11796 | 0.0 | 76.29 Neigh | 0.010506 | 0.010506 | 0.010506 | 0.0 | 6.79 Comm | 0.006597 | 0.006597 | 0.006597 | 0.0 | 4.27 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.03 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.18 Other | | 0.01924 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1098509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098509 -516.64499 -516.64499 -321.36235 -833.85598 -291.93197 161.70088 -516.64499 0 1098600 -516.64522 -516.64522 -4.7018505 -5.437699 -2.5577576 -6.1100948 -516.64522 0 1098700 -516.64522 -516.64522 0.48387781 0.93444888 -0.086948623 0.60413317 -516.64522 0 1098800 -516.64522 -516.64522 0.16829775 0.34333583 -0.10710408 0.26866149 -516.64522 0 1098867 -516.64522 -516.64522 -0.0044079028 -0.0048066963 0.0015349418 -0.0099519539 -516.64522 0 Loop time of 0.1887 on 1 procs for 358 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.64499399 -516.645218725 -516.645218725 Force two-norm initial, final = 0.715467 3.82932e-05 Force max component initial, final = 0.662854 8.71393e-06 Final line search alpha, max atom move = 1 8.71393e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14966 | 0.14966 | 0.14966 | 0.0 | 79.31 Neigh | 0.01036 | 0.01036 | 0.01036 | 0.0 | 5.49 Comm | 0.0072293 | 0.0072293 | 0.0072293 | 0.0 | 3.83 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.15 Other | | 0.0211 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1098867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098867 -516.60004 -516.60004 -436.8537 -1053.9709 -408.56764 151.97741 -516.60004 0 1098900 -516.6003 -516.6003 -30.042951 -12.868177 -56.511912 -20.748766 -516.6003 0 1099000 -516.6003 -516.6003 -0.67106697 -0.1863842 -0.33142254 -1.4953942 -516.6003 0 1099100 -516.6003 -516.6003 -0.083313371 0.010098079 -0.18260163 -0.077436558 -516.6003 0 1099200 -516.6003 -516.6003 -0.029803387 -0.038410472 -0.083159577 0.032159888 -516.6003 0 1099300 -516.6003 -516.6003 -0.0076323717 -0.040455037 -0.010137742 0.027695663 -516.6003 0 1099400 -516.6003 -516.6003 -0.000461595 -0.00041723536 4.3983578e-05 -0.0010115332 -516.6003 0 1099477 -516.6003 -516.6003 1.7903524e-05 2.0006118e-05 2.3626224e-05 1.007823e-05 -516.6003 0 Loop time of 0.308432 on 1 procs for 610 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 = -516.600041983 -516.600304796 -516.600304796 Force two-norm initial, final = 0.907544 3.47183e-08 Force max component initial, final = 0.837707 1.8775e-08 Final line search alpha, max atom move = 1 1.8775e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25524 | 0.25524 | 0.25524 | 0.0 | 82.75 Neigh | 0.0061707 | 0.0061707 | 0.0061707 | 0.0 | 2.00 Comm | 0.011162 | 0.011162 | 0.011162 | 0.0 | 3.62 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.16 Other | | 0.03528 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 1099477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099477 -516.61383 -516.61383 -99.085631 -71.147996 267.72287 -493.83176 -516.61383 0 1099500 -516.61483 -516.61483 -53.760058 3.163194 -113.00935 -51.43402 -516.61483 0 1099600 -516.61499 -516.61499 -5.9851579 -7.038946 -2.8541744 -8.0623534 -516.61499 0 1099700 -516.61499 -516.61499 -0.76391048 -2.2364406 -0.28940951 0.23411864 -516.61499 0 1099800 -516.61499 -516.61499 -0.042476706 -0.21923187 -0.030018227 0.12181998 -516.61499 0 1099900 -516.61499 -516.61499 -0.0059991237 -0.0092115328 -0.0015826368 -0.0072032016 -516.61499 0 1100000 -516.61499 -516.61499 -3.0935637e-05 -6.6035525e-05 9.4013097e-06 -3.6172695e-05 -516.61499 0 1100100 -516.61499 -516.61499 -1.0859929e-06 -1.7463289e-06 -1.2176854e-06 -2.9396441e-07 -516.61499 0 1100200 -516.61499 -516.61499 -2.0387415e-08 -2.3510973e-08 3.0530127e-09 -4.0704283e-08 -516.61499 0 1100246 -516.61499 -516.61499 -1.8656813e-09 3.524536e-09 -3.8894471e-09 -5.2321327e-09 -516.61499 0 Loop time of 0.392849 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 = -516.61383296 -516.614989324 -516.614989324 Force two-norm initial, final = 0.467662 1.30158e-11 Force max component initial, final = 0.392421 4.15797e-12 Final line search alpha, max atom move = 1 4.15797e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31699 | 0.31699 | 0.31699 | 0.0 | 80.69 Neigh | 0.016558 | 0.016558 | 0.016558 | 0.0 | 4.21 Comm | 0.014687 | 0.014687 | 0.014687 | 0.0 | 3.74 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.16 Other | | 0.04388 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100246 -516.56278 -516.56278 -268.68462 -735.11817 -404.90477 333.96909 -516.56278 0 1100300 -516.5634 -516.5634 -60.668984 -93.817072 -18.451345 -69.738536 -516.5634 0 1100400 -516.56343 -516.56343 -3.0868736 -7.4735688 0.88364382 -2.6706958 -516.56343 0 1100500 -516.56343 -516.56343 0.11136669 -0.27560103 0.77882472 -0.16912361 -516.56343 0 1100600 -516.56343 -516.56343 -0.0015369557 -0.0021168162 -0.0017894935 -0.00070455725 -516.56343 0 1100700 -516.56343 -516.56343 3.4107238e-05 0.00021230829 0.00017144759 -0.00028143417 -516.56343 0 1100800 -516.56343 -516.56343 -1.4668227e-07 7.9741042e-06 2.4980168e-06 -1.0912168e-05 -516.56343 0 1100900 -516.56343 -516.56343 -6.419214e-08 -1.6482719e-07 -8.9123018e-08 6.1373789e-08 -516.56343 0 1100953 -516.56343 -516.56343 1.2457048e-08 9.8733835e-09 -6.9803014e-09 3.4478062e-08 -516.56343 0 Loop time of 0.373692 on 1 procs for 707 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 = -516.562776687 -516.563429224 -516.563429224 Force two-norm initial, final = 0.723223 2.96817e-11 Force max component initial, final = 0.584066 2.73859e-11 Final line search alpha, max atom move = 1 2.73859e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29816 | 0.29816 | 0.29816 | 0.0 | 79.79 Neigh | 0.018945 | 0.018945 | 0.018945 | 0.0 | 5.07 Comm | 0.014115 | 0.014115 | 0.014115 | 0.0 | 3.78 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.16 Other | | 0.04175 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 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 : 1100953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100953 -516.51604 -516.51604 -144.59502 -552.98265 -419.17079 538.36837 -516.51604 0 1101000 -516.51755 -516.51755 28.38733 53.711454 -26.282448 57.732985 -516.51755 0 1101100 -516.51766 -516.51766 9.0504911 25.397655 13.496723 -11.742904 -516.51766 0 1101200 -516.51767 -516.51767 0.91069611 1.8405385 -0.669504 1.5610538 -516.51767 0 1101300 -516.51767 -516.51767 0.012001032 0.19947598 -0.20509589 0.041623011 -516.51767 0 1101400 -516.51767 -516.51767 -0.0058615625 -0.012436395 -0.0032361096 -0.0019121831 -516.51767 0 1101406 -516.51767 -516.51767 -0.0080352501 -0.012306057 -0.0042657826 -0.0075339104 -516.51767 0 Loop time of 0.246297 on 1 procs for 453 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 = -516.516037388 -516.517665685 -516.517665685 Force two-norm initial, final = 0.711925 1.21483e-05 Force max component initial, final = 0.439332 9.77926e-06 Final line search alpha, max atom move = 1 9.77926e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18466 | 0.18466 | 0.18466 | 0.0 | 74.98 Neigh | 0.024672 | 0.024672 | 0.024672 | 0.0 | 10.02 Comm | 0.010578 | 0.010578 | 0.010578 | 0.0 | 4.29 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.15 Other | | 0.02592 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1101406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101406 -516.486 -516.486 -23.721146 -339.38178 -443.99182 712.21016 -516.486 0 1101500 -516.48893 -516.48893 -0.09282093 29.191728 21.681135 -51.151326 -516.48893 0 1101600 -516.48895 -516.48895 -0.056368547 -0.0098228974 -0.23533574 0.076052993 -516.48895 0 1101700 -516.48895 -516.48895 -0.036846088 -0.29407047 0.089925964 0.093606244 -516.48895 0 1101800 -516.48895 -516.48895 -0.0041591903 -0.02666097 -0.031125703 0.045309102 -516.48895 0 1101900 -516.48895 -516.48895 -0.0003348922 0.00010622654 0.00076541092 -0.0018763141 -516.48895 0 1102000 -516.48895 -516.48895 -1.4966383e-06 -2.3470774e-06 -2.4739968e-06 3.3115947e-07 -516.48895 0 1102030 -516.48895 -516.48895 -3.4256441e-07 2.3668418e-07 -2.0982224e-06 8.3384493e-07 -516.48895 0 Loop time of 0.325872 on 1 procs for 624 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 = -516.485995148 -516.488951644 -516.488951644 Force two-norm initial, final = 0.7425 1.95866e-09 Force max component initial, final = 0.565889 1.66776e-09 Final line search alpha, max atom move = 1 1.66776e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25708 | 0.25708 | 0.25708 | 0.0 | 78.89 Neigh | 0.020645 | 0.020645 | 0.020645 | 0.0 | 6.34 Comm | 0.012503 | 0.012503 | 0.012503 | 0.0 | 3.84 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.16 Other | | 0.03503 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1102030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102030 -516.48035 -516.48035 -10.152016 -215.59678 -400.40211 585.54284 -516.48035 0 1102100 -516.48205 -516.48205 -8.8871361 -13.444984 -23.950956 10.734532 -516.48205 0 1102200 -516.48213 -516.48213 2.2513312 -0.63761443 4.7771941 2.6144139 -516.48213 0 1102300 -516.48213 -516.48213 -0.44624079 0.12761157 -0.21623917 -1.2500948 -516.48213 0 1102400 -516.48213 -516.48213 -0.006648685 -0.0057536087 -0.0037411805 -0.010451266 -516.48213 0 1102500 -516.48213 -516.48213 -2.5593323e-06 -1.8666833e-06 -2.2674621e-06 -3.5438515e-06 -516.48213 0 1102600 -516.48213 -516.48213 -2.2649786e-07 1.5987838e-07 -1.4469032e-07 -6.9468162e-07 -516.48213 0 1102700 -516.48213 -516.48213 -1.2781018e-08 -2.5384113e-08 2.9079567e-09 -1.5866897e-08 -516.48213 0 1102708 -516.48213 -516.48213 -4.5511963e-09 -3.4842758e-09 -5.0037939e-09 -5.1655192e-09 -516.48213 0 Loop time of 0.370148 on 1 procs for 678 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 = -516.480352582 -516.482129089 -516.482129089 Force two-norm initial, final = 0.608109 1.50566e-11 Force max component initial, final = 0.465363 4.10479e-12 Final line search alpha, max atom move = 1 4.10479e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29728 | 0.29728 | 0.29728 | 0.0 | 80.31 Neigh | 0.015507 | 0.015507 | 0.015507 | 0.0 | 4.19 Comm | 0.014074 | 0.014074 | 0.014074 | 0.0 | 3.80 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.16 Other | | 0.04257 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1102708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102708 -516.48937 -516.48937 -4.613456 -135.23827 -265.03628 386.43418 -516.48937 0 1102800 -516.49007 -516.49007 -14.481117 -1.0938193 -23.994301 -18.355231 -516.49007 0 1102900 -516.49008 -516.49008 0.70211256 1.7353184 1.0811416 -0.71012233 -516.49008 0 1103000 -516.49008 -516.49008 0.59809721 1.0688444 1.348324 -0.62287679 -516.49008 0 1103100 -516.49008 -516.49008 0.14336528 -0.051061164 0.35557985 0.12557717 -516.49008 0 1103200 -516.49008 -516.49008 -0.10984877 -0.2132154 -0.15666306 0.040332153 -516.49008 0 1103252 -516.49008 -516.49008 -7.9844864e-05 0.0013258945 -0.013512099 0.01194667 -516.49008 0 Loop time of 0.296663 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 = -516.48937311 -516.490077042 -516.490077042 Force two-norm initial, final = 0.400204 2.33673e-05 Force max component initial, final = 0.307175 1.07424e-05 Final line search alpha, max atom move = 1 1.07424e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23143 | 0.23143 | 0.23143 | 0.0 | 78.01 Neigh | 0.017747 | 0.017747 | 0.017747 | 0.0 | 5.98 Comm | 0.011383 | 0.011383 | 0.011383 | 0.0 | 3.84 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.16 Other | | 0.03555 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1103252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103252 -516.50474 -516.50474 -35.667982 -109.06068 -180.02892 182.08565 -516.50474 0 1103300 -516.50488 -516.50488 -4.7668215 -15.057138 -11.398276 12.15495 -516.50488 0 1103400 -516.50488 -516.50488 0.067609767 -1.0359911 0.48333741 0.75548301 -516.50488 0 1103500 -516.50488 -516.50488 0.20192197 0.39481122 0.25887256 -0.047917865 -516.50488 0 1103594 -516.50488 -516.50488 0.029220275 0.043852483 0.044968454 -0.0011601113 -516.50488 0 Loop time of 0.186097 on 1 procs for 342 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 = -516.504736314 -516.50488425 -516.50488425 Force two-norm initial, final = 0.226321 5.23461e-05 Force max component initial, final = 0.144753 3.57509e-05 Final line search alpha, max atom move = 1 3.57509e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14728 | 0.14728 | 0.14728 | 0.0 | 79.14 Neigh | 0.010197 | 0.010197 | 0.010197 | 0.0 | 5.48 Comm | 0.0072012 | 0.0072012 | 0.0072012 | 0.0 | 3.87 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.03 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.16 Other | | 0.02106 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1103594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103594 -516.51851 -516.51851 -86.709401 -131.29107 -114.27949 -14.557641 -516.51851 0 1103600 -516.51851 -516.51851 -5.9184813 -6.7977884 -8.3729055 -2.5847502 -516.51851 0 1103700 -516.51851 -516.51851 -0.016554111 -0.012106699 -0.058525552 0.020969918 -516.51851 0 1103800 -516.51851 -516.51851 -0.039649801 0.020648337 -0.031847582 -0.10775016 -516.51851 0 1103900 -516.51851 -516.51851 0.0086874113 -0.015215226 -0.016761877 0.058039337 -516.51851 0 1103942 -516.51851 -516.51851 0.0084056769 -0.00093249875 1.5696402e-05 0.026133833 -516.51851 0 Loop time of 0.176337 on 1 procs for 348 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 = -516.518510745 -516.518514009 -516.518514009 Force two-norm initial, final = 0.138875 2.16296e-05 Force max component initial, final = 0.104375 2.07748e-05 Final line search alpha, max atom move = 1 2.07748e-05 Iterations, force evaluations = 348 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1492 | 0.1492 | 0.1492 | 0.0 | 84.61 Neigh | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.27 Comm | 0.0060754 | 0.0060754 | 0.0060754 | 0.0 | 3.45 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.16 Other | | 0.02025 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1103942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103942 -516.52293 -516.52293 -58.998475 -79.234529 -35.001319 -62.759576 -516.52293 0 1104000 -516.52295 -516.52295 0.89486112 0.90496962 0.76089898 1.0187148 -516.52295 0 1104100 -516.52295 -516.52295 0.36510862 0.14722878 0.73642155 0.21167553 -516.52295 0 1104200 -516.52295 -516.52295 0.018813697 0.011402979 0.018914302 0.02612381 -516.52295 0 1104293 -516.52295 -516.52295 0.00086980559 0.00044811997 0.00025219726 0.0019090995 -516.52295 0 Loop time of 0.172543 on 1 procs for 351 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.522932166 -516.522946371 -516.522946371 Force two-norm initial, final = 0.0863581 3.36182e-06 Force max component initial, final = 0.0629874 1.5176e-06 Final line search alpha, max atom move = 1 1.5176e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1437 | 0.1437 | 0.1437 | 0.0 | 83.28 Neigh | 0.002418 | 0.002418 | 0.002418 | 0.0 | 1.40 Comm | 0.0061882 | 0.0061882 | 0.0061882 | 0.0 | 3.59 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.16 Other | | 0.0199 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104293 -516.51511 -516.51511 86.019625 116.94933 60.914956 80.194587 -516.51511 0 1104300 -516.51513 -516.51513 -8.5514267 -15.894312 -0.70724049 -9.0527272 -516.51513 0 1104400 -516.51514 -516.51514 0.9998871 1.4626258 0.28081086 1.2562247 -516.51514 0 1104500 -516.51514 -516.51514 0.085149183 0.14696158 0.065332886 0.043153081 -516.51514 0 1104600 -516.51514 -516.51514 0.071594754 0.14509618 0.16355876 -0.093870685 -516.51514 0 1104608 -516.51514 -516.51514 0.11723765 0.2665815 -0.020917647 0.1060491 -516.51514 0 Loop time of 0.145741 on 1 procs for 315 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 = -516.515113499 -516.515138215 -516.515138215 Force two-norm initial, final = 0.12415 0.000235107 Force max component initial, final = 0.092965 0.000211916 Final line search alpha, max atom move = 1 0.000211916 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12254 | 0.12254 | 0.12254 | 0.0 | 84.08 Neigh | 0.0019619 | 0.0019619 | 0.0019619 | 0.0 | 1.35 Comm | 0.0050969 | 0.0050969 | 0.0050969 | 0.0 | 3.50 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.04 Modify | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.16 Other | | 0.01586 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1104608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104608 -516.50033 -516.50033 74.697384 125.21277 134.032 -35.152615 -516.50033 0 1104700 -516.50034 -516.50034 1.2254838 1.4633027 0.66751712 1.5456317 -516.50034 0 1104800 -516.50034 -516.50034 0.12584962 0.17589009 0.08478472 0.11687404 -516.50034 0 1104900 -516.50034 -516.50034 -0.043751641 -0.058530999 -0.025336094 -0.047387831 -516.50034 0 1105000 -516.50034 -516.50034 -0.0027633226 -0.024608022 0.016352844 -3.4789577e-05 -516.50034 0 1105100 -516.50034 -516.50034 -2.1439279e-06 -3.6772026e-06 1.1003593e-06 -3.8549403e-06 -516.50034 0 1105200 -516.50034 -516.50034 -1.0634916e-07 -1.2661081e-08 -2.1606235e-08 -2.8478018e-07 -516.50034 0 1105246 -516.50034 -516.50034 7.5430572e-09 3.6114795e-08 2.7175894e-09 -1.6203213e-08 -516.50034 0 Loop time of 0.314357 on 1 procs for 638 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 = -516.500333477 -516.500343413 -516.500343413 Force two-norm initial, final = 0.148847 3.91009e-11 Force max component initial, final = 0.106551 2.871e-11 Final line search alpha, max atom move = 1 2.871e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26583 | 0.26583 | 0.26583 | 0.0 | 84.56 Neigh | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.15 Comm | 0.010925 | 0.010925 | 0.010925 | 0.0 | 3.48 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.16 Other | | 0.03652 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1105246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105246 -516.48646 -516.48646 35.822961 125.91681 199.2516 -217.69952 -516.48646 0 1105300 -516.48669 -516.48669 -5.4345868 -5.1190887 -8.0378262 -3.1468455 -516.48669 0 1105400 -516.4867 -516.4867 0.83282564 1.3297227 0.14589516 1.0228591 -516.4867 0 1105500 -516.4867 -516.4867 0.20809021 0.87366543 0.47855958 -0.72795438 -516.4867 0 1105600 -516.4867 -516.4867 -0.25105406 -0.11206064 0.49770196 -1.1388035 -516.4867 0 1105700 -516.4867 -516.4867 0.05568247 0.048425872 -0.0024191956 0.12104073 -516.4867 0 1105800 -516.4867 -516.4867 -0.011431221 -0.012739584 -0.021537664 -1.6415563e-05 -516.4867 0 1105894 -516.4867 -516.4867 0.011690416 0.011953073 0.017410485 0.0057076898 -516.4867 0 Loop time of 0.392847 on 1 procs for 648 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.486458914 -516.48669775 -516.48669775 Force two-norm initial, final = 0.261283 1.95316e-05 Force max component initial, final = 0.173069 1.38399e-05 Final line search alpha, max atom move = 1 1.38399e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.324 | 0.324 | 0.324 | 0.0 | 82.48 Neigh | 0.012874 | 0.012874 | 0.012874 | 0.0 | 3.28 Comm | 0.013552 | 0.013552 | 0.013552 | 0.0 | 3.45 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.15 Other | | 0.04173 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1105894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105894 -516.48139 -516.48139 27.845162 181.83747 294.32305 -392.62504 -516.48139 0 1105900 -516.48187 -516.48187 -50.996308 -14.376619 -87.924318 -50.687987 -516.48187 0 1106000 -516.48223 -516.48223 -3.5941198 -7.2265363 -4.1182409 0.56241773 -516.48223 0 1106100 -516.48224 -516.48224 0.41994654 0.35338895 0.68244729 0.22400337 -516.48224 0 1106200 -516.48224 -516.48224 1.1470943 1.0268701 1.4722192 0.94219352 -516.48224 0 1106300 -516.48224 -516.48224 -0.049429324 -0.19315041 -0.030453781 0.07531622 -516.48224 0 1106400 -516.48224 -516.48224 -0.01021932 -0.0064504836 -0.013518837 -0.010688639 -516.48224 0 1106500 -516.48224 -516.48224 -0.00025464108 -0.0018508885 -0.00069505017 0.0017820154 -516.48224 0 1106600 -516.48224 -516.48224 0.0036121849 0.0036579067 0.0034699214 0.0037087267 -516.48224 0 1106700 -516.48224 -516.48224 -1.5939115e-07 -1.4072775e-06 -1.3848589e-06 2.313963e-06 -516.48224 0 1106800 -516.48224 -516.48224 2.5200928e-09 2.1608359e-09 1.4427935e-09 3.9566492e-09 -516.48224 0 1106869 -516.48224 -516.48224 -1.9399073e-08 -1.3731096e-08 -1.6130909e-08 -2.8335213e-08 -516.48224 0 Loop time of 0.66241 on 1 procs for 975 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.481391177 -516.482236151 -516.482236151 Force two-norm initial, final = 0.428025 2.85064e-11 Force max component initial, final = 0.312119 2.25275e-11 Final line search alpha, max atom move = 1 2.25275e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54478 | 0.54478 | 0.54478 | 0.0 | 82.24 Neigh | 0.019404 | 0.019404 | 0.019404 | 0.0 | 2.93 Comm | 0.038576 | 0.038576 | 0.038576 | 0.0 | 5.82 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.12 Other | | 0.05869 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1106869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106869 -516.49284 -516.49284 31.774952 263.21215 412.19771 -580.085 -516.49284 0 1106900 -516.49454 -516.49454 -139.08329 -275.53658 -117.74272 -23.970557 -516.49454 0 1107000 -516.49487 -516.49487 4.3102858 8.82689 -1.0530642 5.1570318 -516.49487 0 1107100 -516.49488 -516.49488 0.12635874 0.30238008 0.59270261 -0.51600647 -516.49488 0 1107200 -516.49488 -516.49488 0.31697154 -0.041976584 0.066692725 0.92619847 -516.49488 0 1107300 -516.49488 -516.49488 0.18243817 0.22202033 0.46134488 -0.1360507 -516.49488 0 1107400 -516.49488 -516.49488 -5.9470679e-05 -5.3029991e-05 6.455385e-05 -0.0001899359 -516.49488 0 1107500 -516.49488 -516.49488 -1.5690539e-05 -8.4378356e-06 -2.0809428e-05 -1.7824352e-05 -516.49488 0 1107600 -516.49488 -516.49488 1.2094919e-08 -1.6603256e-08 5.35166e-08 -6.2858501e-10 -516.49488 0 1107612 -516.49488 -516.49488 -1.0666376e-07 -1.3010628e-07 -7.0507773e-08 -1.1937724e-07 -516.49488 0 Loop time of 0.402298 on 1 procs for 743 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 = -516.492836549 -516.494881441 -516.494881441 Force two-norm initial, final = 0.621065 1.59609e-10 Force max component initial, final = 0.461088 1.03392e-10 Final line search alpha, max atom move = 1 1.03392e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31896 | 0.31896 | 0.31896 | 0.0 | 79.29 Neigh | 0.022428 | 0.022428 | 0.022428 | 0.0 | 5.57 Comm | 0.015355 | 0.015355 | 0.015355 | 0.0 | 3.82 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.15 Other | | 0.0448 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107612 -516.52697 -516.52697 24.090318 353.959 421.73065 -703.41869 -516.52697 0 1107700 -516.52968 -516.52968 -19.993794 -6.9663539 29.046925 -82.061955 -516.52968 0 1107800 -516.52974 -516.52974 4.4245357 4.6240352 4.8007579 3.8488139 -516.52974 0 1107900 -516.52975 -516.52975 0.062404802 0.14624581 0.15473787 -0.11376927 -516.52975 0 1108000 -516.52975 -516.52975 -0.15207337 -0.11439963 -0.22663199 -0.11518849 -516.52975 0 1108100 -516.52975 -516.52975 0.0019367852 0.0016153561 -0.0020398376 0.0062348371 -516.52975 0 1108200 -516.52975 -516.52975 0.0048635892 0.0064655479 0.0055596365 0.0025655831 -516.52975 0 1108300 -516.52975 -516.52975 1.5470329e-05 -4.0659944e-05 0.0001539602 -6.6889266e-05 -516.52975 0 1108358 -516.52975 -516.52975 -8.9275508e-07 -8.6765853e-06 -7.9844661e-06 1.3982786e-05 -516.52975 0 Loop time of 0.382802 on 1 procs for 746 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 = -516.526969278 -516.529746084 -516.529746084 Force two-norm initial, final = 0.732523 1.45914e-08 Force max component initial, final = 0.559002 1.1114e-08 Final line search alpha, max atom move = 1 1.1114e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30368 | 0.30368 | 0.30368 | 0.0 | 79.33 Neigh | 0.022399 | 0.022399 | 0.022399 | 0.0 | 5.85 Comm | 0.014524 | 0.014524 | 0.014524 | 0.0 | 3.79 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.15 Other | | 0.0415 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1108358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108358 -516.57691 -516.57691 152.68084 565.02864 400.38512 -507.37123 -516.57691 0 1108400 -516.57814 -516.57814 5.1740785 6.854617 -9.4626473 18.130266 -516.57814 0 1108500 -516.57823 -516.57823 -15.157216 -22.741892 -2.8841333 -19.845622 -516.57823 0 1108600 -516.57824 -516.57824 0.48707479 0.43400887 0.37940537 0.64781014 -516.57824 0 1108700 -516.57824 -516.57824 0.27563228 0.61065593 0.049464517 0.16677639 -516.57824 0 1108800 -516.57824 -516.57824 -0.05839004 0.15635929 0.1158514 -0.44738081 -516.57824 0 1108900 -516.57824 -516.57824 0.0024953874 -0.048261841 0.041186877 0.014561126 -516.57824 0 1109000 -516.57824 -516.57824 -0.0032973893 0.00061562871 -0.012513047 0.0020052508 -516.57824 0 1109100 -516.57824 -516.57824 -9.2985052e-06 -2.6282388e-05 -2.0968034e-06 4.8367633e-07 -516.57824 0 1109123 -516.57824 -516.57824 0.00045314286 0.00044460252 0.00044323905 0.00047158701 -516.57824 0 Loop time of 0.40546 on 1 procs for 765 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.576906177 -516.578236047 -516.578236047 Force two-norm initial, final = 0.695083 6.44847e-07 Force max component initial, final = 0.448927 3.74775e-07 Final line search alpha, max atom move = 1 3.74775e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32422 | 0.32422 | 0.32422 | 0.0 | 79.96 Neigh | 0.021102 | 0.021102 | 0.021102 | 0.0 | 5.20 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 3.70 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.04 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.16 Other | | 0.04433 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109123 -516.62872 -516.62872 305.41708 794.66556 392.06279 -270.4771 -516.62872 0 1109200 -516.62914 -516.62914 -10.138656 -8.3688783 -20.167545 -1.8795457 -516.62914 0 1109300 -516.62915 -516.62915 0.24989468 0.19683491 0.25741116 0.29543798 -516.62915 0 1109400 -516.62915 -516.62915 -0.11588381 -0.16334646 -0.10643169 -0.077873291 -516.62915 0 1109500 -516.62915 -516.62915 -9.6666345e-05 -0.00027379041 7.1188315e-05 -8.7396944e-05 -516.62915 0 1109600 -516.62915 -516.62915 1.7396251e-06 1.8094706e-06 1.8056374e-06 1.6037673e-06 -516.62915 0 1109700 -516.62915 -516.62915 6.3752366e-10 1.6546954e-08 -5.3761662e-09 -9.2582168e-09 -516.62915 0 1109708 -516.62915 -516.62915 -3.4674452e-09 -6.6054519e-10 3.4285237e-09 -1.3170314e-08 -516.62915 0 Loop time of 0.334574 on 1 procs for 585 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 = -516.628720541 -516.629150609 -516.629150609 Force two-norm initial, final = 0.739765 1.44911e-11 Force max component initial, final = 0.631354 1.04668e-11 Final line search alpha, max atom move = 1 1.04668e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27016 | 0.27016 | 0.27016 | 0.0 | 80.75 Neigh | 0.011817 | 0.011817 | 0.011817 | 0.0 | 3.53 Comm | 0.012401 | 0.012401 | 0.012401 | 0.0 | 3.71 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.17 Other | | 0.03953 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 1109708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109708 -516.67007 -516.67007 455.31765 1013.0201 375.26796 -22.335134 -516.67007 0 1109800 -516.67021 -516.67021 0.089163524 0.044100185 0.10255133 0.12083906 -516.67021 0 1109900 -516.67021 -516.67021 0.013593436 0.011296604 0.0050766641 0.02440704 -516.67021 0 1110000 -516.67021 -516.67021 0.010297254 -0.0072095711 0.017158056 0.020943278 -516.67021 0 1110018 -516.67021 -516.67021 0.015544609 0.009936406 0.033589072 0.0031083472 -516.67021 0 Loop time of 0.155046 on 1 procs for 310 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 = -516.67007096 -516.670207851 -516.670207851 Force two-norm initial, final = 0.858608 2.82316e-05 Force max component initial, final = 0.804929 2.66953e-05 Final line search alpha, max atom move = 1 2.66953e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12875 | 0.12875 | 0.12875 | 0.0 | 83.04 Neigh | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.61 Comm | 0.0057755 | 0.0057755 | 0.0057755 | 0.0 | 3.72 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.17 Other | | 0.01926 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1110018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110018 -516.69735 -516.69735 326.23902 732.93541 274.62054 -28.838884 -516.69735 0 1110100 -516.69742 -516.69742 0.40172784 0.77377098 -0.36793357 0.79934611 -516.69742 0 1110200 -516.69742 -516.69742 -0.19928809 -0.1442774 -0.33615432 -0.11743255 -516.69742 0 1110280 -516.69742 -516.69742 0.10794335 0.10276969 0.19082301 0.030237351 -516.69742 0 Loop time of 0.110114 on 1 procs for 262 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.697350552 -516.697424941 -516.697424941 Force two-norm initial, final = 0.622534 0.000184259 Force max component initial, final = 0.582519 0.000151685 Final line search alpha, max atom move = 1 0.000151685 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090299 | 0.090299 | 0.090299 | 0.0 | 82.00 Neigh | 0.0014374 | 0.0014374 | 0.0014374 | 0.0 | 1.31 Comm | 0.0043461 | 0.0043461 | 0.0043461 | 0.0 | 3.95 Output | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.03 Modify | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.17 Other | | 0.01382 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110280 -516.71329 -516.71329 150.66526 417.57844 126.22101 -91.803667 -516.71329 0 1110300 -516.71335 -516.71335 -6.7675377 13.358585 -18.301123 -15.360075 -516.71335 0 1110400 -516.71335 -516.71335 -0.39507214 -0.28791811 0.42897438 -1.3262727 -516.71335 0 1110500 -516.71335 -516.71335 0.0087808666 -0.014416473 0.068480267 -0.027721194 -516.71335 0 1110600 -516.71335 -516.71335 0.0074502043 0.089530577 -0.047936992 -0.019242972 -516.71335 0 1110700 -516.71335 -516.71335 -0.0030319452 -0.0038458609 -0.00079169196 -0.0044582829 -516.71335 0 1110800 -516.71335 -516.71335 -5.0991989e-06 -1.6416615e-05 -1.1921028e-05 1.3040046e-05 -516.71335 0 1110900 -516.71335 -516.71335 4.1891125e-08 3.953952e-08 4.346313e-08 4.2670727e-08 -516.71335 0 1110986 -516.71335 -516.71335 -5.9925325e-09 -1.3444257e-08 2.233295e-10 -4.7566705e-09 -516.71335 0 Loop time of 0.29504 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 = -516.713293192 -516.713349611 -516.713349611 Force two-norm initial, final = 0.35501 1.18117e-11 Force max component initial, final = 0.331938 1.06862e-11 Final line search alpha, max atom move = 1 1.06862e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23946 | 0.23946 | 0.23946 | 0.0 | 81.16 Neigh | 0.0024066 | 0.0024066 | 0.0024066 | 0.0 | 0.82 Comm | 0.012447 | 0.012447 | 0.012447 | 0.0 | 4.22 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.04 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.19 Other | | 0.04004 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1110986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110986 -516.72123 -516.72123 3.0607187 117.94078 41.449929 -150.20855 -516.72123 0 1111000 -516.7213 -516.7213 4.48873 4.5185773 3.1776915 5.7699213 -516.7213 0 1111100 -516.72132 -516.72132 -2.622661 -0.94909856 -11.008805 4.0899203 -516.72132 0 1111200 -516.72132 -516.72132 -0.13766164 -0.011094982 0.0015483469 -0.40343828 -516.72132 0 1111300 -516.72132 -516.72132 -0.041600846 -0.0147674 -0.10058621 -0.0094489243 -516.72132 0 1111354 -516.72132 -516.72132 -0.078295562 -0.11495345 -0.096399081 -0.023534156 -516.72132 0 Loop time of 0.174667 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 = -516.721227876 -516.721316803 -516.721316803 Force two-norm initial, final = 0.159107 0.000120913 Force max component initial, final = 0.119411 9.13778e-05 Final line search alpha, max atom move = 1 9.13778e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13892 | 0.13892 | 0.13892 | 0.0 | 79.54 Neigh | 0.0050139 | 0.0050139 | 0.0050139 | 0.0 | 2.87 Comm | 0.0072107 | 0.0072107 | 0.0072107 | 0.0 | 4.13 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.04 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.19 Other | | 0.02313 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 1111354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111354 -516.72446 -516.72446 -171.72253 -239.8741 -35.885173 -239.40832 -516.72446 0 1111400 -516.72468 -516.72468 -14.853945 -10.77632 -10.847918 -22.937598 -516.72468 0 1111500 -516.72469 -516.72469 0.29805437 -0.021178545 0.17315851 0.74218314 -516.72469 0 1111600 -516.72469 -516.72469 0.0018493961 0.0048545931 -0.0088153022 0.0095088975 -516.72469 0 1111700 -516.72469 -516.72469 3.0232066e-05 4.2919549e-05 6.335212e-05 -1.5575472e-05 -516.72469 0 1111800 -516.72469 -516.72469 -3.3332907e-08 -3.8658215e-08 -2.8801142e-08 -3.2539363e-08 -516.72469 0 1111879 -516.72469 -516.72469 -1.6562361e-08 1.9453317e-08 -3.1225279e-08 -3.7915123e-08 -516.72469 0 Loop time of 0.227065 on 1 procs for 525 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 = -516.724461336 -516.724692625 -516.724692625 Force two-norm initial, final = 0.276579 4.66947e-11 Force max component initial, final = 0.190687 3.01387e-11 Final line search alpha, max atom move = 1 3.01387e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17649 | 0.17649 | 0.17649 | 0.0 | 77.73 Neigh | 0.010935 | 0.010935 | 0.010935 | 0.0 | 4.82 Comm | 0.0097363 | 0.0097363 | 0.0097363 | 0.0 | 4.29 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.18 Other | | 0.02941 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111879 -516.72167 -516.72167 -260.00011 -444.21697 -90.855948 -244.92741 -516.72167 0 1111900 -516.72188 -516.72188 -29.8812 -44.82842 -71.578481 26.763301 -516.72188 0 1112000 -516.72192 -516.72192 0.42685561 -1.8964407 -0.90763881 4.0846464 -516.72192 0 1112100 -516.72192 -516.72192 0.26711226 -0.37019288 1.2643696 -0.092839931 -516.72192 0 1112200 -516.72192 -516.72192 0.13098461 -0.13748102 0.026726383 0.50370847 -516.72192 0 1112300 -516.72192 -516.72192 0.026749898 0.041941957 0.018188362 0.020119375 -516.72192 0 1112346 -516.72192 -516.72192 0.000120721 -5.69533e-05 -4.4579942e-07 0.00041956209 -516.72192 0 Loop time of 0.252105 on 1 procs for 467 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.721674749 -516.721919158 -516.721919158 Force two-norm initial, final = 0.413431 6.6167e-07 Force max component initial, final = 0.353081 3.33444e-07 Final line search alpha, max atom move = 1 3.33444e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20053 | 0.20053 | 0.20053 | 0.0 | 79.54 Neigh | 0.010368 | 0.010368 | 0.010368 | 0.0 | 4.11 Comm | 0.0099814 | 0.0099814 | 0.0099814 | 0.0 | 3.96 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.18 Other | | 0.03071 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112346 -516.70513 -516.70513 -348.28448 -640.32563 -196.2331 -208.29472 -516.70513 0 1112400 -516.70533 -516.70533 17.998898 4.8102127 -9.1977466 58.384227 -516.70533 0 1112500 -516.70534 -516.70534 -0.564274 -0.95912491 -0.31181821 -0.42187887 -516.70534 0 1112600 -516.70534 -516.70534 -0.19711909 -0.22522972 -0.24761444 -0.1185131 -516.70534 0 1112700 -516.70534 -516.70534 -0.029337152 -0.030042986 -0.026377322 -0.031591147 -516.70534 0 1112769 -516.70534 -516.70534 0.0047613807 0.0064617457 0.0046347502 0.0031876462 -516.70534 0 Loop time of 0.386289 on 1 procs for 423 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.705128079 -516.705335086 -516.705335086 Force two-norm initial, final = 0.559336 6.82458e-06 Force max component initial, final = 0.508865 5.13498e-06 Final line search alpha, max atom move = 1 5.13498e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32644 | 0.32644 | 0.32644 | 0.0 | 84.51 Neigh | 0.0086286 | 0.0086286 | 0.0086286 | 0.0 | 2.23 Comm | 0.02152 | 0.02152 | 0.02152 | 0.0 | 5.57 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.11 Other | | 0.02919 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112769 -516.67167 -516.67167 -447.00841 -926.78647 -278.90931 -135.32945 -516.67167 0 1112800 -516.67183 -516.67183 -3.4471426 -2.4454296 -2.5926645 -5.3033337 -516.67183 0 1112900 -516.67184 -516.67184 0.15179495 -0.48907972 -0.63294554 1.5774101 -516.67184 0 1113000 -516.67184 -516.67184 0.19313521 0.3022516 0.11301515 0.16413886 -516.67184 0 1113100 -516.67184 -516.67184 -0.029461293 0.0039167187 -0.042115639 -0.05018496 -516.67184 0 1113200 -516.67184 -516.67184 -0.0019309253 -0.0010279586 -0.0077542591 0.0029894418 -516.67184 0 1113300 -516.67184 -516.67184 -0.00010637279 -0.0001219501 -6.7737305e-05 -0.00012943098 -516.67184 0 1113400 -516.67184 -516.67184 -4.5900175e-06 -2.1515703e-06 -1.1137647e-06 -1.0504718e-05 -516.67184 0 1113462 -516.67184 -516.67184 -7.7073103e-07 1.0381059e-06 -8.576854e-07 -2.4926136e-06 -516.67184 0 Loop time of 0.56582 on 1 procs for 693 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.671670077 -516.671843839 -516.671843839 Force two-norm initial, final = 0.777031 2.93716e-09 Force max component initial, final = 0.736351 1.97986e-09 Final line search alpha, max atom move = 1 1.97986e-09 Iterations, force evaluations = 693 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45221 | 0.45221 | 0.45221 | 0.0 | 79.92 Neigh | 0.0050912 | 0.0050912 | 0.0050912 | 0.0 | 0.90 Comm | 0.012547 | 0.012547 | 0.012547 | 0.0 | 2.22 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.11 Other | | 0.09524 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113462 -516.62318 -516.62318 -366.90034 -853.70893 -325.79748 78.805403 -516.62318 0 1113500 -516.62331 -516.62331 -5.5732603 -4.2459668 3.2142683 -15.688082 -516.62331 0 1113600 -516.62331 -516.62331 1.0757332 2.3500149 0.85523743 0.021947239 -516.62331 0 1113700 -516.62331 -516.62331 0.82219886 0.052102987 1.3912501 1.0232435 -516.62331 0 1113800 -516.62331 -516.62331 0.56032633 0.53154606 0.046354679 1.1030782 -516.62331 0 1113900 -516.62331 -516.62331 -0.049509163 0.20295932 0.069058409 -0.42054521 -516.62331 0 1114000 -516.62331 -516.62331 0.061137225 0.010143151 0.12780245 0.04546607 -516.62331 0 1114100 -516.62331 -516.62331 -0.0025281094 0.0073818482 -0.0048741965 -0.01009198 -516.62331 0 1114142 -516.62331 -516.62331 0.0097119498 0.00035947695 0.019370235 0.0094061371 -516.62331 0 Loop time of 0.375558 on 1 procs for 680 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.623176079 -516.623310601 -516.623310601 Force two-norm initial, final = 0.728894 1.73691e-05 Force max component initial, final = 0.678109 1.53835e-05 Final line search alpha, max atom move = 1 1.53835e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29678 | 0.29678 | 0.29678 | 0.0 | 79.02 Neigh | 0.0029573 | 0.0029573 | 0.0029573 | 0.0 | 0.79 Comm | 0.012714 | 0.012714 | 0.012714 | 0.0 | 3.39 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.15 Other | | 0.0624 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1114142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114142 -516.56977 -516.56977 -209.36736 -600.39708 -354.02934 326.32435 -516.56977 0 1114200 -516.57039 -516.57039 -6.2100272 -2.1877155 -7.8216293 -8.6207367 -516.57039 0 1114300 -516.57043 -516.57043 5.7269504 5.298237 7.9025824 3.9800319 -516.57043 0 1114400 -516.57043 -516.57043 0.49072264 0.12897602 1.1750973 0.16809458 -516.57043 0 1114500 -516.57043 -516.57043 0.014480442 0.19941169 0.078302143 -0.2342725 -516.57043 0 1114600 -516.57043 -516.57043 -0.055368701 -0.069469843 -0.090661882 -0.0059743765 -516.57043 0 1114673 -516.57043 -516.57043 0.023365166 0.058182628 0.035059448 -0.023146577 -516.57043 0 Loop time of 0.287559 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 = -516.569768613 -516.570430596 -516.570430596 Force two-norm initial, final = 0.617496 5.94275e-05 Force max component initial, final = 0.476819 4.62155e-05 Final line search alpha, max atom move = 1 4.62155e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22913 | 0.22913 | 0.22913 | 0.0 | 79.68 Neigh | 0.014225 | 0.014225 | 0.014225 | 0.0 | 4.95 Comm | 0.011108 | 0.011108 | 0.011108 | 0.0 | 3.86 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.16 Other | | 0.03253 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1114673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114673 -516.52195 -516.52195 -108.20729 -447.68049 -384.14551 507.20413 -516.52195 0 1114700 -516.52329 -516.52329 -41.909422 -81.809116 -15.996834 -27.922315 -516.52329 0 1114800 -516.52356 -516.52356 1.5368166 3.6647224 -0.84908504 1.7948125 -516.52356 0 1114900 -516.52356 -516.52356 0.69882261 1.3925994 0.6762844 0.027584069 -516.52356 0 1115000 -516.52356 -516.52356 0.79404441 2.0095353 0.10443037 0.26816753 -516.52356 0 1115100 -516.52356 -516.52356 0.035989188 -0.061744686 0.29493423 -0.12522198 -516.52356 0 1115200 -516.52356 -516.52356 -0.021039476 0.081509907 -0.13037856 -0.014249774 -516.52356 0 1115300 -516.52356 -516.52356 -0.0043479562 -0.014651139 -0.011912972 0.013520243 -516.52356 0 1115400 -516.52356 -516.52356 0.0002955737 0.001356451 -0.00024543417 -0.00022429572 -516.52356 0 1115500 -516.52356 -516.52356 -5.0232049e-06 -4.469144e-05 2.2697851e-05 6.923974e-06 -516.52356 0 1115571 -516.52356 -516.52356 4.1462462e-09 4.976977e-08 -1.0215254e-08 -2.7115777e-08 -516.52356 0 Loop time of 0.463542 on 1 procs for 898 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 = -516.521951586 -516.523562236 -516.523562236 Force two-norm initial, final = 0.632223 5.09012e-11 Force max component initial, final = 0.402807 3.95363e-11 Final line search alpha, max atom move = 1 3.95363e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37323 | 0.37323 | 0.37323 | 0.0 | 80.52 Neigh | 0.020983 | 0.020983 | 0.020983 | 0.0 | 4.53 Comm | 0.017441 | 0.017441 | 0.017441 | 0.0 | 3.76 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.16 Other | | 0.051 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1115571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115571 -516.491 -516.491 31.484945 -204.44034 -404.86474 703.75991 -516.491 0 1115600 -516.49371 -516.49371 11.279112 16.462595 -22.975206 40.349948 -516.49371 0 1115700 -516.49435 -516.49435 4.298954 0.45662772 18.348937 -5.9087028 -516.49435 0 1115800 -516.49436 -516.49436 -2.0455685 -1.5232631 1.04262 -5.6560624 -516.49436 0 1115900 -516.49436 -516.49436 -0.21576304 -0.87435226 0.43124082 -0.20417769 -516.49436 0 1116000 -516.49436 -516.49436 -0.03208312 -0.038679073 -0.073935956 0.016365668 -516.49436 0 1116100 -516.49436 -516.49436 -0.02991219 -0.045821282 -0.02060743 -0.023307857 -516.49436 0 1116160 -516.49436 -516.49436 -7.531769e-05 -9.4925712e-05 -9.1998877e-05 -3.902848e-05 -516.49436 0 Loop time of 0.375927 on 1 procs for 589 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.491002397 -516.49435849 -516.49435849 Force two-norm initial, final = 0.689739 2.53434e-07 Force max component initial, final = 0.558988 7.54264e-08 Final line search alpha, max atom move = 1 7.54264e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27327 | 0.27327 | 0.27327 | 0.0 | 72.69 Neigh | 0.044613 | 0.044613 | 0.044613 | 0.0 | 11.87 Comm | 0.014495 | 0.014495 | 0.014495 | 0.0 | 3.86 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.15 Other | | 0.04289 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116160 -516.48637 -516.48637 34.96435 -72.036265 -411.96118 588.89049 -516.48637 0 1116200 -516.48817 -516.48817 29.086017 21.486713 48.137859 17.633477 -516.48817 0 1116300 -516.48838 -516.48838 -6.7442721 -6.6217382 -2.3840119 -11.227066 -516.48838 0 1116400 -516.48838 -516.48838 -0.39801536 -0.80326524 -0.31825748 -0.072523356 -516.48838 0 1116500 -516.48838 -516.48838 0.00023100461 -0.061665924 -0.0029309874 0.065289925 -516.48838 0 1116600 -516.48838 -516.48838 7.1092488e-05 0.0051628364 0.007681587 -0.012631146 -516.48838 0 1116700 -516.48838 -516.48838 -9.3921685e-06 -0.00016029413 0.00012371015 8.4074723e-06 -516.48838 0 1116780 -516.48838 -516.48838 -8.1550247e-08 8.8817908e-08 -2.4711187e-07 -8.6356781e-08 -516.48838 0 Loop time of 0.341106 on 1 procs for 620 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 = -516.486372944 -516.488378763 -516.488378763 Force two-norm initial, final = 0.593603 3.12419e-09 Force max component initial, final = 0.467918 6.99203e-10 Final line search alpha, max atom move = 1 6.99203e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27151 | 0.27151 | 0.27151 | 0.0 | 79.60 Neigh | 0.018645 | 0.018645 | 0.018645 | 0.0 | 5.47 Comm | 0.012934 | 0.012934 | 0.012934 | 0.0 | 3.79 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.16 Other | | 0.03736 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1116780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116780 -516.49534 -516.49534 -4.6837607 -39.77252 -326.21645 351.93769 -516.49534 0 1116800 -516.49586 -516.49586 123.20093 214.19013 -23.595886 179.00855 -516.49586 0 1116900 -516.49599 -516.49599 -2.3309764 -2.0085853 0.42060298 -5.4049467 -516.49599 0 1117000 -516.496 -516.496 0.0098602264 -0.076246085 0.0018833657 0.1039434 -516.496 0 1117100 -516.496 -516.496 0.037724621 0.049679093 0.054443803 0.0090509668 -516.496 0 1117200 -516.496 -516.496 -0.00097802592 -0.012477369 0.012850201 -0.0033069099 -516.496 0 1117269 -516.496 -516.496 2.8328932e-05 4.2318071e-05 1.541242e-05 2.7256305e-05 -516.496 0 Loop time of 0.251969 on 1 procs for 489 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 = -516.495344161 -516.49599712 -516.49599712 Force two-norm initial, final = 0.393273 4.42494e-08 Force max component initial, final = 0.279707 3.36361e-08 Final line search alpha, max atom move = 1 3.36361e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19987 | 0.19987 | 0.19987 | 0.0 | 79.32 Neigh | 0.014451 | 0.014451 | 0.014451 | 0.0 | 5.74 Comm | 0.0095415 | 0.0095415 | 0.0095415 | 0.0 | 3.79 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.15 Other | | 0.02765 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1117269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117269 -516.50876 -516.50876 -1.4163034 -13.386036 -174.8373 183.97442 -516.50876 0 1117300 -516.50891 -516.50891 -38.887696 -8.1651954 -62.470145 -46.027747 -516.50891 0 1117400 -516.50892 -516.50892 -0.99887124 -4.5416209 1.3512876 0.19371959 -516.50892 0 1117500 -516.50892 -516.50892 -0.0044210375 0.046976022 -0.23797638 0.17773724 -516.50892 0 1117600 -516.50892 -516.50892 0.019108307 0.068920239 -0.041005968 0.02941065 -516.50892 0 1117700 -516.50892 -516.50892 -0.00050135199 -0.0005849232 -0.00049014753 -0.00042898524 -516.50892 0 1117800 -516.50892 -516.50892 -7.596135e-09 -4.5295279e-07 2.1208361e-07 2.1808077e-07 -516.50892 0 1117900 -516.50892 -516.50892 3.1206148e-08 1.0198312e-07 -3.14087e-08 2.3044026e-08 -516.50892 0 1117942 -516.50892 -516.50892 3.6014303e-08 7.3222778e-09 6.8387401e-08 3.2333232e-08 -516.50892 0 Loop time of 0.353129 on 1 procs for 673 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.508759573 -516.508922994 -516.508922994 Force two-norm initial, final = 0.207546 6.0885e-11 Force max component initial, final = 0.146232 5.43627e-11 Final line search alpha, max atom move = 1 5.43627e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29481 | 0.29481 | 0.29481 | 0.0 | 83.48 Neigh | 0.0078394 | 0.0078394 | 0.0078394 | 0.0 | 2.22 Comm | 0.012038 | 0.012038 | 0.012038 | 0.0 | 3.41 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.05 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.17 Other | | 0.03766 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1117942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117942 -516.51878 -516.51878 -13.971227 -13.284408 -73.943984 45.31471 -516.51878 0 1118000 -516.51879 -516.51879 -1.5151914 -2.6947985 -1.7437621 -0.10701356 -516.51879 0 1118100 -516.51879 -516.51879 -0.0041367424 -0.019950237 0.0025504281 0.0049895812 -516.51879 0 1118179 -516.51879 -516.51879 0.0043015795 -0.0026736851 0.0030679836 0.01251044 -516.51879 0 Loop time of 0.135285 on 1 procs for 237 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 = -516.518780146 -516.518789882 -516.518789882 Force two-norm initial, final = 0.070782 1.55063e-05 Force max component initial, final = 0.0587769 9.94414e-06 Final line search alpha, max atom move = 1 9.94414e-06 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11076 | 0.11076 | 0.11076 | 0.0 | 81.87 Neigh | 0.0032723 | 0.0032723 | 0.0032723 | 0.0 | 2.42 Comm | 0.0049331 | 0.0049331 | 0.0049331 | 0.0 | 3.65 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.16 Other | | 0.01605 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1118179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118179 -516.51669 -516.51669 6.9402987 7.1334337 13.895243 -0.20778102 -516.51669 0 1118200 -516.51669 -516.51669 -0.00011493742 -0.00028479829 0.0034789654 -0.0035389794 -516.51669 0 1118300 -516.51669 -516.51669 8.4238442e-05 -7.0362355e-05 0.00038427242 -6.1194735e-05 -516.51669 0 1118400 -516.51669 -516.51669 3.2476497e-10 -1.7885955e-08 3.5233353e-08 -1.6373103e-08 -516.51669 0 1118496 -516.51669 -516.51669 -1.6172136e-08 -1.2209893e-08 -2.4862141e-08 -1.1444376e-08 -516.51669 0 Loop time of 0.156354 on 1 procs for 317 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.51668862 -516.516688647 -516.516688647 Force two-norm initial, final = 0.0124185 2.62918e-11 Force max component initial, final = 0.0110451 1.97625e-11 Final line search alpha, max atom move = 1 1.97625e-11 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13251 | 0.13251 | 0.13251 | 0.0 | 84.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053632 | 0.0053632 | 0.0053632 | 0.0 | 3.43 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.15 Other | | 0.01819 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118496 -516.50483 -516.50483 13.71328 17.133995 99.35354 -75.347694 -516.50483 0 1118500 -516.50484 -516.50484 68.335005 170.69617 48.209442 -13.900601 -516.50484 0 1118600 -516.50486 -516.50486 2.4851604 1.9159656 -2.5925178 8.1320333 -516.50486 0 1118700 -516.50486 -516.50486 -0.0075119188 -0.00079977213 0.0079742762 -0.02971026 -516.50486 0 1118800 -516.50486 -516.50486 7.2475672e-05 -0.00084753448 6.2928819e-05 0.0010020327 -516.50486 0 1118900 -516.50486 -516.50486 -3.0186147e-07 3.8800524e-05 3.7313998e-05 -7.7020106e-05 -516.50486 0 1119000 -516.50486 -516.50486 -1.4798395e-08 -5.2771221e-10 -3.0897698e-08 -1.2969774e-08 -516.50486 0 1119004 -516.50486 -516.50486 -2.7526126e-09 9.0497547e-10 -3.8864292e-09 -5.2763841e-09 -516.50486 0 Loop time of 0.279901 on 1 procs for 508 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.504828693 -516.504858368 -516.504858368 Force two-norm initial, final = 0.102 1.23969e-11 Force max component initial, final = 0.078975 4.19425e-12 Final line search alpha, max atom move = 1 4.19425e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23417 | 0.23417 | 0.23417 | 0.0 | 83.66 Neigh | 0.0044515 | 0.0044515 | 0.0044515 | 0.0 | 1.59 Comm | 0.0096934 | 0.0096934 | 0.0096934 | 0.0 | 3.46 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.04 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.16 Other | | 0.03104 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1119004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119004 -516.49251 -516.49251 13.031988 34.63194 213.99144 -209.52741 -516.49251 0 1119100 -516.49275 -516.49275 0.69574404 -4.8960255 2.0281423 4.9551153 -516.49275 0 1119200 -516.49275 -516.49275 0.57368807 -0.43860818 1.175081 0.98459141 -516.49275 0 1119300 -516.49275 -516.49275 0.32048385 0.6594111 -0.3276216 0.62966205 -516.49275 0 1119386 -516.49275 -516.49275 -0.024314776 8.9578995e-05 -0.059605252 -0.013428654 -516.49275 0 Loop time of 0.206274 on 1 procs for 382 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 = -516.49250742 -516.492750474 -516.492750474 Force two-norm initial, final = 0.245689 4.92267e-05 Force max component initial, final = 0.170097 4.73731e-05 Final line search alpha, max atom move = 1 4.73731e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16283 | 0.16283 | 0.16283 | 0.0 | 78.94 Neigh | 0.012037 | 0.012037 | 0.012037 | 0.0 | 5.84 Comm | 0.0078452 | 0.0078452 | 0.0078452 | 0.0 | 3.80 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.19 Other | | 0.02312 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 1119386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119386 -516.4875 -516.4875 27.065661 83.17909 359.62326 -361.60537 -516.4875 0 1119400 -516.48803 -516.48803 208.43724 193.82685 131.93118 299.55369 -516.48803 0 1119500 -516.4883 -516.4883 1.0727441 -0.62737146 2.6578264 1.1877775 -516.4883 0 1119600 -516.48831 -516.48831 -1.0974147 -1.4693237 0.35732534 -2.1802456 -516.48831 0 1119700 -516.48831 -516.48831 -0.38445382 0.44824748 -0.18141882 -1.4201901 -516.48831 0 1119800 -516.48831 -516.48831 -0.0080592182 -0.0097540417 -0.010831857 -0.0035917558 -516.48831 0 1119900 -516.48831 -516.48831 -1.5277637e-05 -1.965892e-05 -1.5865723e-05 -1.0308269e-05 -516.48831 0 1119960 -516.48831 -516.48831 -3.8693708e-07 -7.2067081e-07 -1.0403839e-06 6.0024347e-07 -516.48831 0 Loop time of 0.326123 on 1 procs for 574 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 = -516.487500901 -516.488307386 -516.488307386 Force two-norm initial, final = 0.421095 1.1166e-09 Force max component initial, final = 0.287414 8.26734e-10 Final line search alpha, max atom move = 1 8.26734e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25837 | 0.25837 | 0.25837 | 0.0 | 79.23 Neigh | 0.015229 | 0.015229 | 0.015229 | 0.0 | 4.67 Comm | 0.012396 | 0.012396 | 0.012396 | 0.0 | 3.80 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.16 Other | | 0.03951 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1119960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119960 -516.49816 -516.49816 -18.428266 122.00545 411.19891 -588.48916 -516.49816 0 1120000 -516.50034 -516.50034 3.3321359 -3.9354154 -8.7465555 22.678379 -516.50034 0 1120100 -516.5006 -516.5006 -15.262333 -15.392355 -27.30356 -3.0910846 -516.5006 0 1120200 -516.5006 -516.5006 -2.1820768 -3.2412597 -0.12061451 -3.1843561 -516.5006 0 1120300 -516.5006 -516.5006 -0.17614308 -0.5183623 -0.32785371 0.31778677 -516.5006 0 1120400 -516.5006 -516.5006 0.042482179 -0.023821317 0.24659157 -0.095323713 -516.5006 0 1120500 -516.5006 -516.5006 0.0025801003 0.0025267173 0.0043001806 0.00091340293 -516.5006 0 1120600 -516.5006 -516.5006 5.5358315e-05 5.9684522e-05 4.3070589e-05 6.3319834e-05 -516.5006 0 1120700 -516.5006 -516.5006 -1.5160346e-07 -7.3785453e-06 -8.1470522e-06 1.5070787e-05 -516.5006 0 1120800 -516.5006 -516.5006 6.3828343e-09 -8.1281744e-08 1.0346371e-07 -3.0334635e-09 -516.5006 0 1120809 -516.5006 -516.5006 -2.2293681e-08 -3.8191788e-08 3.7756888e-08 -6.6446142e-08 -516.5006 0 Loop time of 0.506769 on 1 procs for 849 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 = -516.498160578 -516.500603147 -516.500603147 Force two-norm initial, final = 0.598045 7.03149e-11 Force max component initial, final = 0.467686 5.28106e-11 Final line search alpha, max atom move = 1 5.28106e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40488 | 0.40488 | 0.40488 | 0.0 | 79.89 Neigh | 0.023628 | 0.023628 | 0.023628 | 0.0 | 4.66 Comm | 0.019012 | 0.019012 | 0.019012 | 0.0 | 3.75 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.04 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.17 Other | | 0.05822 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1120809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120809 -516.53351 -516.53351 -24.589578 227.08656 379.97998 -680.83527 -516.53351 0 1120900 -516.53622 -516.53622 -26.849669 -40.86486 -23.187912 -16.496235 -516.53622 0 1121000 -516.53629 -516.53629 3.6569591 2.8781801 4.0505572 4.04214 -516.53629 0 1121100 -516.5363 -516.5363 -1.4857876 -0.78987802 -0.92600774 -2.741477 -516.5363 0 1121200 -516.5363 -516.5363 0.042309146 -0.84709026 0.47223535 0.50178234 -516.5363 0 1121300 -516.5363 -516.5363 0.054725101 -0.013378947 0.24369815 -0.066143901 -516.5363 0 1121400 -516.5363 -516.5363 0.015707226 0.041669594 0.06833094 -0.062878856 -516.5363 0 1121424 -516.5363 -516.5363 0.1838848 0.23295396 0.20146955 0.11723088 -516.5363 0 Loop time of 0.344973 on 1 procs for 615 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 = -516.533505374 -516.536295804 -516.536295804 Force two-norm initial, final = 0.669412 0.000263215 Force max component initial, final = 0.540909 0.000185022 Final line search alpha, max atom move = 1 0.000185022 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27094 | 0.27094 | 0.27094 | 0.0 | 78.54 Neigh | 0.020677 | 0.020677 | 0.020677 | 0.0 | 5.99 Comm | 0.013651 | 0.013651 | 0.013651 | 0.0 | 3.96 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.16 Other | | 0.03904 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1121424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121424 -516.58431 -516.58431 120.64065 462.49543 360.13773 -460.71121 -516.58431 0 1121500 -516.58546 -516.58546 -5.5872926 -2.3823064 -8.7007694 -5.6788021 -516.58546 0 1121600 -516.58549 -516.58549 -0.33905442 -0.0041679242 -0.55053242 -0.46246291 -516.58549 0 1121700 -516.58549 -516.58549 -0.14286808 -0.20269865 -0.002349009 -0.22355659 -516.58549 0 1121800 -516.58549 -516.58549 0.023513496 0.029346045 0.013346904 0.02784754 -516.58549 0 1121900 -516.58549 -516.58549 6.1218995e-05 0.00020740587 -1.9769699e-05 -3.9791905e-06 -516.58549 0 1122000 -516.58549 -516.58549 1.3008815e-05 4.7335701e-05 -1.1453443e-05 3.1441865e-06 -516.58549 0 1122062 -516.58549 -516.58549 9.3519599e-07 3.4324762e-06 -4.1239242e-06 3.4970359e-06 -516.58549 0 Loop time of 0.331718 on 1 procs for 638 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.584310421 -516.585492426 -516.585492426 Force two-norm initial, final = 0.605451 5.09713e-09 Force max component initial, final = 0.367348 3.27517e-09 Final line search alpha, max atom move = 1 3.27517e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26454 | 0.26454 | 0.26454 | 0.0 | 79.75 Neigh | 0.017378 | 0.017378 | 0.017378 | 0.0 | 5.24 Comm | 0.012481 | 0.012481 | 0.012481 | 0.0 | 3.76 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.16 Other | | 0.0367 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1122062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122062 -516.6373 -516.6373 224.0288 617.91834 328.54081 -274.37275 -516.6373 0 1122100 -516.63771 -516.63771 6.4004989 10.663802 1.2525637 7.2851312 -516.63771 0 1122200 -516.63773 -516.63773 -0.057071728 0.53104417 0.14787524 -0.8501346 -516.63773 0 1122300 -516.63773 -516.63773 0.13349624 0.68133228 0.080304889 -0.36114846 -516.63773 0 1122385 -516.63773 -516.63773 0.057203319 0.12546697 -0.037409764 0.083552757 -516.63773 0 Loop time of 0.171263 on 1 procs for 323 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 = -516.637297443 -516.637732511 -516.637732511 Force two-norm initial, final = 0.602001 0.000129731 Force max component initial, final = 0.490767 9.9636e-05 Final line search alpha, max atom move = 1 9.9636e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13819 | 0.13819 | 0.13819 | 0.0 | 80.69 Neigh | 0.0095687 | 0.0095687 | 0.0095687 | 0.0 | 5.59 Comm | 0.0061069 | 0.0061069 | 0.0061069 | 0.0 | 3.57 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.14 Other | | 0.0171 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122385 -516.68235 -516.68235 410.44458 928.53883 307.50384 -4.7089178 -516.68235 0 1122400 -516.68246 -516.68246 0.36690671 0.35502386 0.30159342 0.44410286 -516.68246 0 1122461 -516.68246 -516.68246 0.090760149 0.036059514 0.11123529 0.12498564 -516.68246 0 Loop time of 0.0321019 on 1 procs for 76 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.682346465 -516.682457448 -516.682457448 Force two-norm initial, final = 0.776931 0.000137743 Force max component initial, final = 0.737517 9.93032e-05 Final line search alpha, max atom move = 1 9.93032e-05 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026604 | 0.026604 | 0.026604 | 0.0 | 82.87 Neigh | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 1.40 Comm | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 3.79 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.04 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.19 Other | | 0.00376 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1122461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122461 -516.71081 -516.71081 408.55919 840.15965 257.01239 128.50552 -516.71081 0 1122500 -516.71096 -516.71096 12.250471 37.47431 -2.8326472 2.1097484 -516.71096 0 1122600 -516.71097 -516.71097 0.75426146 2.3646693 1.4387378 -1.5406227 -516.71097 0 1122700 -516.71097 -516.71097 0.16667348 0.383461 0.060058895 0.056500536 -516.71097 0 1122800 -516.71097 -516.71097 0.44657499 0.58852322 -0.13240895 0.88361071 -516.71097 0 1122891 -516.71097 -516.71097 0.10767625 0.091397709 0.088887034 0.14274399 -516.71097 0 Loop time of 0.190565 on 1 procs for 430 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 = -516.710811706 -516.710966865 -516.710966865 Force two-norm initial, final = 0.706246 0.000152937 Force max component initial, final = 0.667465 0.000113433 Final line search alpha, max atom move = 1 0.000113433 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15478 | 0.15478 | 0.15478 | 0.0 | 81.22 Neigh | 0.0055492 | 0.0055492 | 0.0055492 | 0.0 | 2.91 Comm | 0.0073833 | 0.0073833 | 0.0073833 | 0.0 | 3.87 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.19 Other | | 0.02242 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1122891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122891 -516.72301 -516.72301 283.08132 543.63157 156.52832 149.08405 -516.72301 0 1122900 -516.72312 -516.72312 26.749749 36.586075 28.371726 15.291445 -516.72312 0 1123000 -516.72315 -516.72315 -0.30023809 3.0965091 -0.5803635 -3.4168599 -516.72315 0 1123100 -516.72315 -516.72315 -0.28267744 -0.70199431 -0.082759829 -0.063278197 -516.72315 0 1123171 -516.72315 -516.72315 0.0013954462 0.00054566129 0.0029652564 0.00067542074 -516.72315 0 Loop time of 0.125764 on 1 procs for 280 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 = -516.723009879 -516.723152154 -516.723152154 Force two-norm initial, final = 0.466888 4.45372e-06 Force max component initial, final = 0.431991 2.35673e-06 Final line search alpha, max atom move = 1 2.35673e-06 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095284 | 0.095284 | 0.095284 | 0.0 | 75.76 Neigh | 0.0094285 | 0.0094285 | 0.0094285 | 0.0 | 7.50 Comm | 0.0055909 | 0.0055909 | 0.0055909 | 0.0 | 4.45 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.03 Modify | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.17 Other | | 0.01521 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1123171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123171 -516.7235 -516.7235 224.24019 412.77495 73.781178 186.16444 -516.7235 0 1123200 -516.72369 -516.72369 7.1574149 6.1437763 65.086669 -49.758201 -516.72369 0 1123300 -516.7237 -516.7237 0.11456836 0.22527778 0.28121438 -0.16278708 -516.7237 0 1123400 -516.7237 -516.7237 0.001181403 -0.024186713 0.017482934 0.010247988 -516.7237 0 1123450 -516.7237 -516.7237 -0.013639369 -0.0032611633 0.0049452373 -0.04260218 -516.7237 0 Loop time of 0.123137 on 1 procs for 279 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 = -516.723497252 -516.723701545 -516.723701545 Force two-norm initial, final = 0.368846 4.19537e-05 Force max component initial, final = 0.328065 3.38634e-05 Final line search alpha, max atom move = 1 3.38634e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09573 | 0.09573 | 0.09573 | 0.0 | 77.74 Neigh | 0.0060208 | 0.0060208 | 0.0060208 | 0.0 | 4.89 Comm | 0.0054357 | 0.0054357 | 0.0054357 | 0.0 | 4.41 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.04 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.20 Other | | 0.01566 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1123450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123450 -516.71931 -516.71931 86.963193 120.98993 7.188946 132.7107 -516.71931 0 1123500 -516.71942 -516.71942 7.8838169 13.50252 0.50913012 9.6398004 -516.71942 0 1123600 -516.71942 -516.71942 -0.21524229 -0.389092 -0.19271059 -0.063924285 -516.71942 0 1123700 -516.71942 -516.71942 -0.0087583004 -0.014456903 0.046773952 -0.05859195 -516.71942 0 1123800 -516.71942 -516.71942 -0.041268393 -0.024355874 -0.046387312 -0.053061991 -516.71942 0 1123900 -516.71942 -516.71942 -3.8953964e-05 -0.00051979107 -0.00051424126 0.00091717044 -516.71942 0 1124000 -516.71942 -516.71942 -9.1281392e-08 3.5378499e-08 2.1538106e-08 -3.3076078e-07 -516.71942 0 1124100 -516.71942 -516.71942 2.8358615e-08 6.1079548e-08 -2.6152798e-08 5.0149096e-08 -516.71942 0 1124116 -516.71942 -516.71942 3.6155095e-09 -5.0541811e-10 3.8436805e-09 7.508266e-09 -516.71942 0 Loop time of 0.26391 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 = -516.719313437 -516.719422283 -516.719422283 Force two-norm initial, final = 0.149275 8.46841e-12 Force max component initial, final = 0.105492 5.96855e-12 Final line search alpha, max atom move = 1 5.96855e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21174 | 0.21174 | 0.21174 | 0.0 | 80.23 Neigh | 0.0052669 | 0.0052669 | 0.0052669 | 0.0 | 2.00 Comm | 0.0114 | 0.0114 | 0.0114 | 0.0 | 4.32 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.04 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.20 Other | | 0.03486 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1124116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124116 -516.70953 -516.70953 -65.113211 -205.07328 -58.691855 68.425503 -516.70953 0 1124200 -516.70957 -516.70957 -4.2365921 -12.080557 -3.6781981 3.0489788 -516.70957 0 1124300 -516.70957 -516.70957 -0.16619671 -0.64338173 -1.0839201 1.2287117 -516.70957 0 1124400 -516.70957 -516.70957 0.045616096 0.44068703 -0.21627235 -0.087566393 -516.70957 0 1124500 -516.70957 -516.70957 0.016007543 0.12930015 -0.029025519 -0.052252003 -516.70957 0 1124516 -516.70957 -516.70957 0.018219236 0.062352958 -0.092357778 0.084662527 -516.70957 0 Loop time of 0.167061 on 1 procs for 400 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 = -516.709530515 -516.709574086 -516.709574086 Force two-norm initial, final = 0.180087 0.000113853 Force max component initial, final = 0.163026 7.34194e-05 Final line search alpha, max atom move = 1 7.34194e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13362 | 0.13362 | 0.13362 | 0.0 | 79.98 Neigh | 0.0042973 | 0.0042973 | 0.0042973 | 0.0 | 2.57 Comm | 0.0070119 | 0.0070119 | 0.0070119 | 0.0 | 4.20 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.04 Modify | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.18 Other | | 0.02177 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1124516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124516 -516.69055 -516.69055 -219.2771 -512.34691 -172.48618 27.001789 -516.69055 0 1124600 -516.6906 -516.6906 2.9779755 1.9680409 4.001268 2.9646175 -516.6906 0 1124604 -516.6906 -516.6906 2.6179521 2.4468343 3.3766705 2.0303515 -516.6906 0 Loop time of 0.040869 on 1 procs for 88 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.690551657 -516.6905963 -516.6905963 Force two-norm initial, final = 0.430539 0.00372096 Force max component initial, final = 0.40729 0.00268399 Final line search alpha, max atom move = 0.000488281 1.31054e-06 Iterations, force evaluations = 88 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033345 | 0.033345 | 0.033345 | 0.0 | 81.59 Neigh | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 2.35 Comm | 0.00159 | 0.00159 | 0.00159 | 0.0 | 3.89 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.16 Other | | 0.004896 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1124604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124604 -516.65928 -516.65928 -382.74532 -830.44067 -313.04797 -4.7473337 -516.65928 0 1124700 -516.65937 -516.65937 0.29415881 0.37368692 0.098692455 0.41009705 -516.65937 0 1124800 -516.65937 -516.65937 0.13603057 0.24511105 0.080410569 0.082570095 -516.65937 0 1124900 -516.65937 -516.65937 0.080664309 0.18803077 0.00066657204 0.053295587 -516.65937 0 1125000 -516.65937 -516.65937 -0.0012571671 -0.00064654242 -0.0020871055 -0.0010378533 -516.65937 0 1125100 -516.65937 -516.65937 1.8639756e-05 5.7113201e-05 -4.2823994e-05 4.1630062e-05 -516.65937 0 1125194 -516.65937 -516.65937 7.7529036e-07 1.7110163e-06 4.3173655e-08 5.716811e-07 -516.65937 0 Loop time of 0.294545 on 1 procs for 590 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.65927775 -516.659367493 -516.659367493 Force two-norm initial, final = 0.705444 1.54145e-09 Force max component initial, final = 0.660084 1.3601e-09 Final line search alpha, max atom move = 1 1.3601e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24486 | 0.24486 | 0.24486 | 0.0 | 83.13 Neigh | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.48 Comm | 0.010958 | 0.010958 | 0.010958 | 0.0 | 3.72 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.17 Other | | 0.03671 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1125194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125194 -516.61407 -516.61407 -446.19315 -1019.128 -387.415 67.963613 -516.61407 0 1125200 -516.61422 -516.61422 -15.151377 52.817438 -131.78115 33.509583 -516.61422 0 1125300 -516.61423 -516.61423 0.209176 0.41228578 -0.27878116 0.49402337 -516.61423 0 1125400 -516.61423 -516.61423 -0.051520737 0.1847802 -0.15876711 -0.18057531 -516.61423 0 1125500 -516.61423 -516.61423 -0.0085237375 0.016279377 0.011094678 -0.052945267 -516.61423 0 1125562 -516.61423 -516.61423 0.006588796 0.0076016202 0.009986582 0.0021781857 -516.61423 0 Loop time of 0.206431 on 1 procs for 368 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 = -516.614070272 -516.614234265 -516.614234265 Force two-norm initial, final = 0.868382 2.29564e-05 Force max component initial, final = 0.809897 7.93469e-06 Final line search alpha, max atom move = 1 7.93469e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17076 | 0.17076 | 0.17076 | 0.0 | 82.72 Neigh | 0.0030522 | 0.0030522 | 0.0030522 | 0.0 | 1.48 Comm | 0.0075889 | 0.0075889 | 0.0075889 | 0.0 | 3.68 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.03 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.17 Other | | 0.02462 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 1125562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125562 -516.6334 -516.6334 -162.81972 -83.096792 193.73253 -599.0949 -516.6334 0 1125600 -516.635 -516.635 10.717659 10.412577 8.8669989 12.873401 -516.635 0 1125700 -516.63517 -516.63517 9.7387533 4.6906018 17.621359 6.9042992 -516.63517 0 1125800 -516.63518 -516.63518 -0.52557248 0.17875023 -1.6476182 -0.10784946 -516.63518 0 1125900 -516.63518 -516.63518 -0.070542988 -0.034825178 -0.053038539 -0.12376525 -516.63518 0 1126000 -516.63518 -516.63518 0.00016391795 -0.00013031483 -0.0048115481 0.0054336167 -516.63518 0 1126100 -516.63518 -516.63518 0.0004300545 0.0012004841 0.00060464227 -0.00051496284 -516.63518 0 1126160 -516.63518 -516.63518 6.3819128e-06 -1.3141305e-06 -1.1378308e-05 3.1838177e-05 -516.63518 0 Loop time of 0.32957 on 1 procs for 598 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 = -516.633401341 -516.635177379 -516.635177379 Force two-norm initial, final = 0.5279 3.45875e-08 Force max component initial, final = 0.475992 2.52971e-08 Final line search alpha, max atom move = 1 2.52971e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25926 | 0.25926 | 0.25926 | 0.0 | 78.67 Neigh | 0.018338 | 0.018338 | 0.018338 | 0.0 | 5.56 Comm | 0.012893 | 0.012893 | 0.012893 | 0.0 | 3.91 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.16 Other | | 0.03844 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 1126160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126160 -516.58236 -516.58236 -271.13227 -704.87637 -367.27139 258.75097 -516.58236 0 1126200 -516.58277 -516.58277 -9.0095995 -6.2418266 -22.408945 1.6219732 -516.58277 0 1126300 -516.5828 -516.5828 -4.5541738 -5.8019887 2.1067563 -9.967289 -516.5828 0 1126400 -516.5828 -516.5828 0.11520751 0.13453232 0.12424294 0.086847262 -516.5828 0 1126500 -516.5828 -516.5828 -0.0014796225 -0.0027642063 -0.010710292 0.0090356307 -516.5828 0 1126600 -516.5828 -516.5828 -2.4473561e-05 -2.592478e-05 -2.1067358e-05 -2.6428546e-05 -516.5828 0 1126700 -516.5828 -516.5828 9.7697417e-09 -7.5458107e-08 2.0097871e-08 8.4669461e-08 -516.5828 0 1126716 -516.5828 -516.5828 1.251492e-09 -2.7573015e-08 2.4653128e-08 6.6743626e-09 -516.5828 0 Loop time of 0.333101 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 = -516.582363623 -516.582802023 -516.582802023 Force two-norm initial, final = 0.667684 3.54896e-11 Force max component initial, final = 0.559908 2.19055e-11 Final line search alpha, max atom move = 1 2.19055e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26535 | 0.26535 | 0.26535 | 0.0 | 79.66 Neigh | 0.014711 | 0.014711 | 0.014711 | 0.0 | 4.42 Comm | 0.01279 | 0.01279 | 0.01279 | 0.0 | 3.84 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.18 Other | | 0.03955 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 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 : 1126716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126716 -516.53198 -516.53198 -154.43286 -536.81578 -387.25931 460.77651 -516.53198 0 1126800 -516.53323 -516.53323 -5.3659395 0.67282814 -3.0226337 -13.748013 -516.53323 0 1126900 -516.53325 -516.53325 0.55312098 0.49028055 0.61739846 0.55168394 -516.53325 0 1127000 -516.53325 -516.53325 -2.4826306 -3.7578145 -2.3728064 -1.317271 -516.53325 0 1127100 -516.53325 -516.53325 -0.0077817198 0.0083433448 -0.004284314 -0.02740419 -516.53325 0 1127200 -516.53325 -516.53325 -0.0083604372 -0.0069596094 -0.0090093399 -0.0091123624 -516.53325 0 1127234 -516.53325 -516.53325 -0.015043162 -0.024030584 -0.0086312162 -0.012467685 -516.53325 0 Loop time of 0.308015 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 = -516.531980964 -516.533245788 -516.533245788 Force two-norm initial, final = 0.652128 2.32042e-05 Force max component initial, final = 0.426382 1.90915e-05 Final line search alpha, max atom move = 1 1.90915e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23886 | 0.23886 | 0.23886 | 0.0 | 77.55 Neigh | 0.020263 | 0.020263 | 0.020263 | 0.0 | 6.58 Comm | 0.012245 | 0.012245 | 0.012245 | 0.0 | 3.98 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.18 Other | | 0.03602 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 1127234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127234 -516.49463 -516.49463 -34.601216 -334.76513 -412.62364 643.58512 -516.49463 0 1127300 -516.49715 -516.49715 14.870843 12.144294 23.657582 8.8106535 -516.49715 0 1127400 -516.49728 -516.49728 -1.4836385 -3.1436494 -1.7453013 0.4380354 -516.49728 0 1127500 -516.49728 -516.49728 -1.3684986 0.93379323 -3.4699988 -1.5692901 -516.49728 0 1127600 -516.49728 -516.49728 0.064897926 0.054636752 0.087912771 0.052144255 -516.49728 0 1127623 -516.49728 -516.49728 0.013674572 0.042122803 0.089647851 -0.090746939 -516.49728 0 Loop time of 0.239917 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.494632839 -516.497282795 -516.497282795 Force two-norm initial, final = 0.68386 0.000110805 Force max component initial, final = 0.511228 7.20744e-05 Final line search alpha, max atom move = 1 7.20744e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17642 | 0.17642 | 0.17642 | 0.0 | 73.53 Neigh | 0.026196 | 0.026196 | 0.026196 | 0.0 | 10.92 Comm | 0.010019 | 0.010019 | 0.010019 | 0.0 | 4.18 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.03 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.16 Other | | 0.02683 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1127623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127623 -516.48176 -516.48176 39.369176 -132.1866 -427.97043 678.26456 -516.48176 0 1127700 -516.48433 -516.48433 -48.841861 -37.073035 -87.248144 -22.204404 -516.48433 0 1127800 -516.48442 -516.48442 7.5618659 15.171325 9.0000186 -1.4857453 -516.48442 0 1127900 -516.48442 -516.48442 -1.0642615 -2.1233122 -1.675383 0.6059108 -516.48442 0 1128000 -516.48442 -516.48442 0.034598722 0.28107012 -0.019190583 -0.15808338 -516.48442 0 1128100 -516.48442 -516.48442 0.0030584806 -0.051332536 0.046603827 0.013904151 -516.48442 0 1128200 -516.48442 -516.48442 0.007379226 0.004027408 0.02154513 -0.0034348598 -516.48442 0 1128300 -516.48442 -516.48442 -0.0020780008 0.0023458528 -0.0065084487 -0.0020714066 -516.48442 0 1128325 -516.48442 -516.48442 -0.0024355408 -0.0036699188 -0.0020384459 -0.0015982577 -516.48442 0 Loop time of 0.377232 on 1 procs for 702 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 = -516.48176388 -516.484418873 -516.484418873 Force two-norm initial, final = 0.669036 4.71629e-06 Force max component initial, final = 0.53892 2.91675e-06 Final line search alpha, max atom move = 1 2.91675e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29972 | 0.29972 | 0.29972 | 0.0 | 79.45 Neigh | 0.019495 | 0.019495 | 0.019495 | 0.0 | 5.17 Comm | 0.014641 | 0.014641 | 0.014641 | 0.0 | 3.88 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.17 Other | | 0.04263 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1128325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128325 -516.4875 -516.4875 -8.3763881 -90.01425 -356.35526 421.24034 -516.4875 0 1128400 -516.48841 -516.48841 -0.27172233 -3.8538224 6.8945491 -3.8558937 -516.48841 0 1128500 -516.48843 -516.48843 0.5028148 1.1387205 -0.0025988284 0.37232271 -516.48843 0 1128600 -516.48843 -516.48843 0.89454019 1.0305241 1.342203 0.31089348 -516.48843 0 1128700 -516.48843 -516.48843 -0.04293748 -0.0021828091 0.026469232 -0.15309886 -516.48843 0 1128800 -516.48843 -516.48843 0.016612309 0.055403387 0.018591758 -0.024158217 -516.48843 0 1128900 -516.48843 -516.48843 -0.00092182963 -0.0015487172 -0.00093048538 -0.00028628626 -516.48843 0 1129000 -516.48843 -516.48843 1.2613466e-05 2.4488947e-05 1.0157079e-05 3.194373e-06 -516.48843 0 1129042 -516.48843 -516.48843 -7.4605859e-08 -1.7739438e-06 1.354666e-06 1.9546021e-07 -516.48843 0 Loop time of 0.377061 on 1 procs for 717 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.48749897 -516.488428312 -516.488428312 Force two-norm initial, final = 0.457334 1.78719e-09 Force max component initial, final = 0.334791 1.41007e-09 Final line search alpha, max atom move = 1 1.41007e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30836 | 0.30836 | 0.30836 | 0.0 | 81.78 Neigh | 0.01037 | 0.01037 | 0.01037 | 0.0 | 2.75 Comm | 0.014128 | 0.014128 | 0.014128 | 0.0 | 3.75 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.16 Other | | 0.04347 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1129042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129042 -516.5006 -516.5006 -4.8373682 -46.537659 -209.84108 241.86664 -516.5006 0 1129100 -516.50086 -516.50086 -5.4471299 3.4450357 -9.5755175 -10.210908 -516.50086 0 1129200 -516.50088 -516.50088 -1.2536979 -5.537429 2.0851128 -0.3087776 -516.50088 0 1129300 -516.50088 -516.50088 -0.06511207 -0.22349902 0.076398419 -0.048235611 -516.50088 0 1129400 -516.50088 -516.50088 0.004760325 0.007277392 0.0014870954 0.0055164875 -516.50088 0 1129500 -516.50088 -516.50088 9.5655829e-05 -0.00066162076 0.00060754518 0.00034104307 -516.50088 0 1129600 -516.50088 -516.50088 2.075798e-06 3.2796012e-06 2.9615869e-06 -1.3793959e-08 -516.50088 0 1129675 -516.50088 -516.50088 -1.8998578e-06 -2.754393e-06 -1.2406291e-06 -1.7045512e-06 -516.50088 0 Loop time of 0.341936 on 1 procs for 633 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 = -516.500596195 -516.500877477 -516.500877477 Force two-norm initial, final = 0.264678 2.76283e-09 Force max component initial, final = 0.192254 2.18954e-09 Final line search alpha, max atom move = 1 2.18954e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2721 | 0.2721 | 0.2721 | 0.0 | 79.58 Neigh | 0.017229 | 0.017229 | 0.017229 | 0.0 | 5.04 Comm | 0.013151 | 0.013151 | 0.013151 | 0.0 | 3.85 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.16 Other | | 0.03879 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1129675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129675 -516.5139 -516.5139 -34.254545 -52.63423 -114.41995 64.290545 -516.5139 0 1129700 -516.51392 -516.51392 -0.026117814 -4.0532088 1.8209504 2.1539049 -516.51392 0 1129800 -516.51392 -516.51392 -2.2302605 -2.2631675 -3.0908776 -1.3367365 -516.51392 0 1129900 -516.51392 -516.51392 0.14588357 0.17999756 0.14349066 0.11416249 -516.51392 0 1130000 -516.51392 -516.51392 -0.0038159298 -0.0018600365 0.00065831514 -0.010246068 -516.51392 0 1130100 -516.51392 -516.51392 -0.00011617751 -3.6751507e-05 -1.1753865e-05 -0.00030002714 -516.51392 0 1130173 -516.51392 -516.51392 1.0440902e-06 -5.9616814e-06 1.4820814e-05 -5.7268619e-06 -516.51392 0 Loop time of 0.23731 on 1 procs for 498 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 = -516.513901541 -516.513921854 -516.513921854 Force two-norm initial, final = 0.113738 1.354e-08 Force max component initial, final = 0.090955 1.17817e-08 Final line search alpha, max atom move = 1 1.17817e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19979 | 0.19979 | 0.19979 | 0.0 | 84.19 Neigh | 0.0019493 | 0.0019493 | 0.0019493 | 0.0 | 0.82 Comm | 0.0082867 | 0.0082867 | 0.0082867 | 0.0 | 3.49 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.16 Other | | 0.02682 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1130173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130173 -516.51845 -516.51845 -34.150701 -42.905444 -32.20694 -27.339717 -516.51845 0 1130200 -516.51846 -516.51846 0.93730328 -2.2686533 2.462157 2.6184061 -516.51846 0 1130300 -516.51846 -516.51846 -1.588383 -2.0465865 -1.2380494 -1.4805131 -516.51846 0 1130400 -516.51846 -516.51846 0.10709524 0.044268252 0.29025621 -0.013238732 -516.51846 0 1130500 -516.51846 -516.51846 -0.016725254 -0.062524184 -0.05125273 0.063601151 -516.51846 0 1130600 -516.51846 -516.51846 -0.0095449322 -0.014399799 -0.0064641692 -0.0077708287 -516.51846 0 1130700 -516.51846 -516.51846 -0.00028289974 -0.00029911854 -0.00020496189 -0.00034461879 -516.51846 0 1130707 -516.51846 -516.51846 9.1149672e-05 -0.00047086206 0.00032157006 0.00042274102 -516.51846 0 Loop time of 0.25367 on 1 procs for 534 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 = -516.518452657 -516.518455593 -516.518455593 Force two-norm initial, final = 0.048292 5.69854e-07 Force max component initial, final = 0.0341063 3.74292e-07 Final line search alpha, max atom move = 1 3.74292e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21568 | 0.21568 | 0.21568 | 0.0 | 85.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087163 | 0.0087163 | 0.0087163 | 0.0 | 3.44 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.04 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.15 Other | | 0.02878 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130707 -516.5102 -516.5102 46.649266 58.988394 60.272458 20.686945 -516.5102 0 1130800 -516.5102 -516.5102 -0.63169618 -1.0890162 -0.35907912 -0.4469932 -516.5102 0 1130900 -516.5102 -516.5102 -0.2353155 -0.065944336 -0.26007182 -0.37993035 -516.5102 0 1131000 -516.5102 -516.5102 -0.079369878 0.066247107 -0.20306853 -0.10128821 -516.5102 0 1131039 -516.5102 -516.5102 0.034352278 -0.049386093 0.091859438 0.060583487 -516.5102 0 Loop time of 0.158642 on 1 procs for 332 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 = -516.510201275 -516.510203451 -516.510203451 Force two-norm initial, final = 0.0691674 0.000116848 Force max component initial, final = 0.0479106 7.302e-05 Final line search alpha, max atom move = 1 7.302e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13371 | 0.13371 | 0.13371 | 0.0 | 84.29 Neigh | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.61 Comm | 0.0055048 | 0.0055048 | 0.0055048 | 0.0 | 3.47 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.03 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.16 Other | | 0.01815 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1131039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131039 -516.49637 -516.49637 30.30156 56.999441 139.52714 -105.6219 -516.49637 0 1131100 -516.49643 -516.49643 -1.3784727 -10.851547 8.2651026 -1.5489738 -516.49643 0 1131200 -516.49643 -516.49643 -0.23360149 -0.46115741 -0.80078931 0.56114226 -516.49643 0 1131300 -516.49643 -516.49643 -0.019568131 -0.25751047 -0.38922349 0.58802957 -516.49643 0 1131400 -516.49643 -516.49643 -0.022968248 -0.063667699 0.012722564 -0.017959609 -516.49643 0 1131500 -516.49643 -516.49643 -0.00027419942 -0.00028743911 -4.3309988e-05 -0.00049184917 -516.49643 0 1131598 -516.49643 -516.49643 -1.2539772e-06 2.1898031e-06 -5.5619939e-06 -3.8974089e-07 -516.49643 0 Loop time of 0.288891 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.496368424 -516.496427043 -516.496427043 Force two-norm initial, final = 0.148943 6.2318e-09 Force max component initial, final = 0.110913 4.42114e-09 Final line search alpha, max atom move = 1 4.42114e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24053 | 0.24053 | 0.24053 | 0.0 | 83.26 Neigh | 0.0036662 | 0.0036662 | 0.0036662 | 0.0 | 1.27 Comm | 0.010281 | 0.010281 | 0.010281 | 0.0 | 3.56 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.17 Other | | 0.03384 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1131598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131598 -516.48546 -516.48546 19.413077 75.578442 249.42764 -266.76685 -516.48546 0 1131600 -516.48549 -516.48549 73.913136 82.3294 56.424929 82.985078 -516.48549 0 1131700 -516.48585 -516.48585 -9.021259 -26.737856 -4.4532089 4.1272882 -516.48585 0 1131800 -516.48585 -516.48585 -0.33087066 0.065834523 -0.37275424 -0.68569227 -516.48585 0 1131900 -516.48585 -516.48585 -0.21484083 -0.20969277 -0.10822215 -0.32660756 -516.48585 0 1132000 -516.48585 -516.48585 -0.016472558 0.19483636 -0.10330549 -0.14094854 -516.48585 0 1132100 -516.48585 -516.48585 0.0012211262 0.0016263086 0.0014704469 0.00056662307 -516.48585 0 1132159 -516.48585 -516.48585 -3.2251249e-05 -7.0284975e-05 -1.1499942e-06 -2.5318778e-05 -516.48585 0 Loop time of 0.283507 on 1 procs for 561 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.48545999 -516.485854198 -516.485854198 Force two-norm initial, final = 0.30434 9.28727e-08 Force max component initial, final = 0.212056 5.58659e-08 Final line search alpha, max atom move = 1 5.58659e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23033 | 0.23033 | 0.23033 | 0.0 | 81.24 Neigh | 0.010841 | 0.010841 | 0.010841 | 0.0 | 3.82 Comm | 0.01047 | 0.01047 | 0.01047 | 0.0 | 3.69 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.03 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.15 Other | | 0.03134 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1132159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132159 -516.4851 -516.4851 37.06772 144.31917 391.09828 -424.21429 -516.4851 0 1132200 -516.48606 -516.48606 -3.9282376 -5.0097645 70.874478 -77.649426 -516.48606 0 1132300 -516.48621 -516.48621 -6.7950826 -6.8580409 -8.2190197 -5.308187 -516.48621 0 1132400 -516.48622 -516.48622 -1.6309627 -2.6851864 -1.8122931 -0.39540857 -516.48622 0 1132500 -516.48622 -516.48622 0.099036968 0.77736275 -0.20531341 -0.27493844 -516.48622 0 1132600 -516.48622 -516.48622 0.00050715729 -0.011401726 0.0030530269 0.009870171 -516.48622 0 1132668 -516.48622 -516.48622 -0.00027783257 0.0008680753 -0.00031963773 -0.0013819353 -516.48622 0 Loop time of 0.269968 on 1 procs for 509 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 = -516.485101036 -516.486219966 -516.486219966 Force two-norm initial, final = 0.485122 1.33156e-06 Force max component initial, final = 0.337187 1.09855e-06 Final line search alpha, max atom move = 1 1.09855e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20594 | 0.20594 | 0.20594 | 0.0 | 76.28 Neigh | 0.02424 | 0.02424 | 0.02424 | 0.0 | 8.98 Comm | 0.010801 | 0.010801 | 0.010801 | 0.0 | 4.00 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.16 Other | | 0.02845 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 96 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132668 -516.50352 -516.50352 -27.996235 172.6476 421.05269 -677.68899 -516.50352 0 1132700 -516.50621 -516.50621 -191.73016 -227.92584 -19.788664 -327.47599 -516.50621 0 1132800 -516.50656 -516.50656 -0.63634395 1.5237339 0.24781602 -3.6805817 -516.50656 0 1132900 -516.50656 -516.50656 0.61718639 0.69585294 0.63542397 0.52028226 -516.50656 0 1133000 -516.50656 -516.50656 0.35245357 -0.12165829 0.80128615 0.37773285 -516.50656 0 1133100 -516.50656 -516.50656 -0.031080656 -0.41680769 -0.071355221 0.39492095 -516.50656 0 1133144 -516.50656 -516.50656 -0.052719564 -0.051899156 -0.16247903 0.056219496 -516.50656 0 Loop time of 0.256342 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.503516251 -516.506561157 -516.506561157 Force two-norm initial, final = 0.671523 0.000196581 Force max component initial, final = 0.538577 0.000129072 Final line search alpha, max atom move = 1 0.000129072 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20032 | 0.20032 | 0.20032 | 0.0 | 78.14 Neigh | 0.01722 | 0.01722 | 0.01722 | 0.0 | 6.72 Comm | 0.01027 | 0.01027 | 0.01027 | 0.0 | 4.01 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.16 Other | | 0.02805 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1133144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133144 -516.54585 -516.54585 45.882289 357.85429 391.5952 -611.80262 -516.54585 0 1133200 -516.54787 -516.54787 10.596496 -0.48915777 33.634103 -1.3554569 -516.54787 0 1133300 -516.54797 -516.54797 -29.164326 -23.036693 -53.122479 -11.333805 -516.54797 0 1133400 -516.54797 -516.54797 -0.045684088 -1.1803944 1.7185007 -0.67515862 -516.54797 0 1133500 -516.54797 -516.54797 0.067514094 0.21603369 0.069421162 -0.082912568 -516.54797 0 1133600 -516.54797 -516.54797 -0.01661896 -0.024750863 0.070625139 -0.095731155 -516.54797 0 1133700 -516.54797 -516.54797 -0.00087994576 0.0054355656 -0.0022951306 -0.0057802723 -516.54797 0 1133800 -516.54797 -516.54797 -0.00032843635 -0.00068845901 0.0013019378 -0.0015987879 -516.54797 0 1133900 -516.54797 -516.54797 -2.2428813e-07 2.0744155e-05 -1.8728857e-05 -2.6881633e-06 -516.54797 0 1134000 -516.54797 -516.54797 1.3106695e-08 2.8805253e-09 9.7081325e-09 2.6731427e-08 -516.54797 0 1134058 -516.54797 -516.54797 7.9152212e-10 2.6856204e-10 -9.6166878e-10 3.0676731e-09 -516.54797 0 Loop time of 0.504173 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.545850488 -516.547973451 -516.547973451 Force two-norm initial, final = 0.663154 4.06908e-12 Force max component initial, final = 0.486061 2.43758e-12 Final line search alpha, max atom move = 1 2.43758e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40353 | 0.40353 | 0.40353 | 0.0 | 80.04 Neigh | 0.021786 | 0.021786 | 0.021786 | 0.0 | 4.32 Comm | 0.019284 | 0.019284 | 0.019284 | 0.0 | 3.82 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.16 Other | | 0.05862 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134058 -516.59821 -516.59821 169.09044 551.35777 368.21184 -412.2983 -516.59821 0 1134100 -516.59907 -516.59907 -51.65632 -54.030993 -14.508756 -86.42921 -516.59907 0 1134200 -516.59913 -516.59913 -0.46709784 -3.0338015 -2.3475224 3.9800304 -516.59913 0 1134300 -516.59913 -516.59913 -0.10346021 -0.050056056 -0.15335924 -0.10696533 -516.59913 0 1134400 -516.59913 -516.59913 -0.10777908 -0.15512506 -0.11928049 -0.048931688 -516.59913 0 1134500 -516.59913 -516.59913 -0.0020384125 0.0019945528 -0.003855572 -0.0042542185 -516.59913 0 1134600 -516.59913 -516.59913 -5.625447e-05 -5.9206836e-05 -1.787043e-05 -9.1686143e-05 -516.59913 0 1134700 -516.59913 -516.59913 -1.1737363e-05 -1.0165748e-05 -5.3448248e-06 -1.9701516e-05 -516.59913 0 1134800 -516.59913 -516.59913 6.8893154e-07 3.4594957e-07 8.5068001e-07 8.7016505e-07 -516.59913 0 1134814 -516.59913 -516.59913 5.2634676e-09 6.9435514e-08 -2.4287132e-09 -5.1216398e-08 -516.59913 0 Loop time of 0.401383 on 1 procs for 756 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 = -516.598211716 -516.599131867 -516.599131867 Force two-norm initial, final = 0.630253 1.08382e-10 Force max component initial, final = 0.437965 5.51456e-11 Final line search alpha, max atom move = 1 5.51456e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32641 | 0.32641 | 0.32641 | 0.0 | 81.32 Neigh | 0.013222 | 0.013222 | 0.013222 | 0.0 | 3.29 Comm | 0.014926 | 0.014926 | 0.014926 | 0.0 | 3.72 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.16 Other | | 0.04604 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1134814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134814 -516.64957 -516.64957 312.98742 771.45452 351.86347 -184.35572 -516.64957 0 1134900 -516.64981 -516.64981 -0.58963275 -0.60286462 -0.19265055 -0.97338308 -516.64981 0 1135000 -516.64981 -516.64981 -0.056783073 0.075399062 -0.14127134 -0.10447694 -516.64981 0 1135100 -516.64981 -516.64981 0.00090317484 0.052829237 -0.0020389863 -0.048080726 -516.64981 0 1135200 -516.64981 -516.64981 -0.003113079 0.0028225743 -0.0064430364 -0.0057187749 -516.64981 0 1135300 -516.64981 -516.64981 0.0012693404 0.00090036698 0.0012404214 0.0016672327 -516.64981 0 1135381 -516.64981 -516.64981 0.0003894242 -1.6991577e-05 0.0002719372 0.00091332699 -516.64981 0 Loop time of 0.295964 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.649565066 -516.649813649 -516.649813649 Force two-norm initial, final = 0.691243 7.64696e-07 Force max component initial, final = 0.612791 7.25686e-07 Final line search alpha, max atom move = 1 7.25686e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24363 | 0.24363 | 0.24363 | 0.0 | 82.32 Neigh | 0.004365 | 0.004365 | 0.004365 | 0.0 | 1.47 Comm | 0.011009 | 0.011009 | 0.011009 | 0.0 | 3.72 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.04 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.18 Other | | 0.03632 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1135381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135381 -516.68838 -516.68838 450.57348 974.05238 322.97249 54.695583 -516.68838 0 1135400 -516.68851 -516.68851 11.275038 0.7696954 7.3024426 25.752977 -516.68851 0 1135500 -516.68851 -516.68851 0.10203941 0.20356356 -0.053981938 0.15653659 -516.68851 0 1135600 -516.68851 -516.68851 -0.13974367 0.053250166 -0.12928617 -0.34319499 -516.68851 0 1135687 -516.68851 -516.68851 0.025192666 0.064610699 -0.066112464 0.077079762 -516.68851 0 Loop time of 0.153111 on 1 procs for 306 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.688378387 -516.688508245 -516.688508245 Force two-norm initial, final = 0.816507 0.000102942 Force max component initial, final = 0.773826 6.12546e-05 Final line search alpha, max atom move = 1 6.12546e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12585 | 0.12585 | 0.12585 | 0.0 | 82.20 Neigh | 0.0023532 | 0.0023532 | 0.0023532 | 0.0 | 1.54 Comm | 0.0057323 | 0.0057323 | 0.0057323 | 0.0 | 3.74 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.17 Other | | 0.01887 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 1135687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135687 -516.71109 -516.71109 350.99088 709.11118 242.73016 101.1313 -516.71109 0 1135700 -516.71119 -516.71119 -21.986905 -21.464266 -18.746809 -25.74964 -516.71119 0 1135800 -516.7112 -516.7112 0.31555936 1.2436349 -1.648589 1.3516322 -516.7112 0 1135900 -516.7112 -516.7112 0.17279478 0.34854646 0.058404711 0.11143316 -516.7112 0 1136000 -516.7112 -516.7112 0.22288608 0.068005922 0.075300041 0.52535227 -516.7112 0 1136100 -516.7112 -516.7112 -0.049314437 -0.067700759 -0.041897993 -0.03834456 -516.7112 0 1136101 -516.7112 -516.7112 0.00023681526 0.0027926727 -0.0020242318 -5.7995141e-05 -516.7112 0 Loop time of 0.196543 on 1 procs for 414 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.711088377 -516.711196848 -516.711196848 Force two-norm initial, final = 0.601629 9.44621e-06 Force max component initial, final = 0.563487 2.21912e-06 Final line search alpha, max atom move = 1 2.21912e-06 Iterations, force evaluations = 414 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15512 | 0.15512 | 0.15512 | 0.0 | 78.93 Neigh | 0.0068672 | 0.0068672 | 0.0068672 | 0.0 | 3.49 Comm | 0.008302 | 0.008302 | 0.008302 | 0.0 | 4.22 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.05 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.19 Other | | 0.02579 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1136101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136101 -516.72 -516.72 204.84705 434.16037 106.28284 74.097926 -516.72 0 1136200 -516.72006 -516.72006 0.15593457 -1.6093949 0.15868779 1.9185108 -516.72006 0 1136300 -516.72006 -516.72006 0.8471661 0.68392967 1.1288469 0.72872177 -516.72006 0 1136400 -516.72006 -516.72006 -0.17549897 -0.27793623 0.10763183 -0.35619252 -516.72006 0 1136500 -516.72006 -516.72006 -0.06181796 -0.051617657 0.077885132 -0.21172136 -516.72006 0 1136600 -516.72006 -516.72006 -0.00018678298 -0.00064346468 -7.5647352e-05 0.0001587631 -516.72006 0 1136700 -516.72006 -516.72006 -5.2838705e-06 -3.5557275e-06 -7.0308743e-06 -5.2650099e-06 -516.72006 0 1136722 -516.72006 -516.72006 -2.3798436e-07 8.842799e-09 -7.5558986e-07 3.2793972e-08 -516.72006 0 Loop time of 0.296035 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 = -516.720004106 -516.720060608 -516.720060608 Force two-norm initial, final = 0.360904 6.90857e-10 Force max component initial, final = 0.345071 6.00626e-10 Final line search alpha, max atom move = 1 6.00626e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23693 | 0.23693 | 0.23693 | 0.0 | 80.03 Neigh | 0.0051293 | 0.0051293 | 0.0051293 | 0.0 | 1.73 Comm | 0.01249 | 0.01249 | 0.01249 | 0.0 | 4.22 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.04 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.21 Other | | 0.04074 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1136722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136722 -516.72108 -516.72108 123.804 249.30807 46.979355 75.12457 -516.72108 0 1136800 -516.72112 -516.72112 -2.2698458 -2.1811136 -0.79311873 -3.8353052 -516.72112 0 1136900 -516.72112 -516.72112 0.45317972 0.6724958 0.53956763 0.14747572 -516.72112 0 1137000 -516.72112 -516.72112 0.00071190574 0.00081853591 0.00095399249 0.00036318883 -516.72112 0 1137100 -516.72112 -516.72112 -1.4419159e-05 -2.4466974e-05 -3.5261849e-06 -1.5264318e-05 -516.72112 0 1137200 -516.72112 -516.72112 -6.3280927e-08 -1.1553257e-08 -1.1156036e-07 -6.6729166e-08 -516.72112 0 1137274 -516.72112 -516.72112 8.2185506e-09 4.5967792e-09 2.2122248e-09 1.7846648e-08 -516.72112 0 Loop time of 0.268986 on 1 procs for 552 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.72107536 -516.721122116 -516.721122116 Force two-norm initial, final = 0.211967 1.64749e-11 Force max component initial, final = 0.198175 1.41874e-11 Final line search alpha, max atom move = 1 1.41874e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21224 | 0.21224 | 0.21224 | 0.0 | 78.90 Neigh | 0.0061562 | 0.0061562 | 0.0061562 | 0.0 | 2.29 Comm | 0.011701 | 0.011701 | 0.011701 | 0.0 | 4.35 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.04 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.20 Other | | 0.03826 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 1137274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137274 -516.71765 -516.71765 -59.734694 -125.94285 -35.053933 -18.207294 -516.71765 0 1137300 -516.71766 -516.71766 -0.023375519 0.0064715447 0.0025173015 -0.079115404 -516.71766 0 1137400 -516.71766 -516.71766 -0.0010306352 0.014292864 -0.0001664703 -0.0172183 -516.71766 0 1137500 -516.71766 -516.71766 -0.00012288479 0.00064747032 -0.00053987402 -0.00047625067 -516.71766 0 1137600 -516.71766 -516.71766 -7.3134214e-06 9.3668772e-06 -7.2647123e-06 -2.4042429e-05 -516.71766 0 1137646 -516.71766 -516.71766 3.2531389e-07 6.9750007e-07 1.7100017e-07 1.0744144e-07 -516.71766 0 Loop time of 0.181732 on 1 procs for 372 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 = -516.717653337 -516.717655927 -516.717655927 Force two-norm initial, final = 0.105015 8.61046e-10 Force max component initial, final = 0.100121 5.54496e-10 Final line search alpha, max atom move = 1 5.54496e-10 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14621 | 0.14621 | 0.14621 | 0.0 | 80.45 Neigh | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.38 Comm | 0.0077727 | 0.0077727 | 0.0077727 | 0.0 | 4.28 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.04 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.21 Other | | 0.02659 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1137646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137646 -516.70698 -516.70698 -175.08439 -383.33447 -97.906052 -44.012659 -516.70698 0 1137700 -516.707 -516.707 -0.58643253 2.2713351 0.98538446 -5.0160172 -516.707 0 1137800 -516.707 -516.707 -0.041789725 0.015348777 -0.063328047 -0.077389904 -516.707 0 1137836 -516.707 -516.707 -0.0187751 -0.07684926 0.11646218 -0.095938221 -516.707 0 Loop time of 0.0950751 on 1 procs for 190 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 = -516.706976875 -516.706998335 -516.706998335 Force two-norm initial, final = 0.316483 0.000185996 Force max component initial, final = 0.304729 9.25708e-05 Final line search alpha, max atom move = 1 9.25708e-05 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075224 | 0.075224 | 0.075224 | 0.0 | 79.12 Neigh | 0.00213 | 0.00213 | 0.00213 | 0.0 | 2.24 Comm | 0.0041187 | 0.0041187 | 0.0041187 | 0.0 | 4.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.03 Modify | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.18 Other | | 0.0134 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137836 -516.68431 -516.68431 -323.86929 -668.12498 -237.38278 -66.10011 -516.68431 0 1137900 -516.68438 -516.68438 -2.5700159 -3.049048 -2.6272992 -2.0337004 -516.68438 0 1138000 -516.68438 -516.68438 0.12152381 0.22599689 0.060275094 0.07829945 -516.68438 0 1138100 -516.68438 -516.68438 0.39424852 0.17828775 0.74183577 0.26262205 -516.68438 0 1138200 -516.68438 -516.68438 0.069957334 0.10173993 0.01837657 0.089755502 -516.68438 0 1138300 -516.68438 -516.68438 0.012536818 0.026579829 -0.025277718 0.036308342 -516.68438 0 1138400 -516.68438 -516.68438 0.0015385362 0.001754839 0.00079119287 0.0020695768 -516.68438 0 1138409 -516.68438 -516.68438 -0.00091681577 -0.0030555871 0.00601003 -0.0057048902 -516.68438 0 Loop time of 0.287945 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.684308724 -516.684375933 -516.684375933 Force two-norm initial, final = 0.566146 7.1176e-06 Force max component initial, final = 0.531069 4.77633e-06 Final line search alpha, max atom move = 1 4.77633e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23868 | 0.23868 | 0.23868 | 0.0 | 82.89 Neigh | 0.00192 | 0.00192 | 0.00192 | 0.0 | 0.67 Comm | 0.010795 | 0.010795 | 0.010795 | 0.0 | 3.75 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.04 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.20 Other | | 0.03587 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 1138409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138409 -516.64684 -516.64684 -456.8794 -969.9551 -351.73071 -48.952388 -516.64684 0 1138500 -516.64697 -516.64697 -2.2051219 -2.7311436 -1.4532234 -2.4309987 -516.64697 0 1138600 -516.64697 -516.64697 0.010685039 0.03616024 -0.1496914 0.14558627 -516.64697 0 1138700 -516.64697 -516.64697 0.00048889237 0.00019750087 -0.0032908305 0.0045600067 -516.64697 0 1138718 -516.64697 -516.64697 0.0023794068 0.0026699034 0.0047141587 -0.00024584166 -516.64697 0 Loop time of 0.168526 on 1 procs for 309 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.646839813 -516.646966318 -516.646966318 Force two-norm initial, final = 0.820931 4.96469e-06 Force max component initial, final = 0.770842 3.74555e-06 Final line search alpha, max atom move = 1 3.74555e-06 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14031 | 0.14031 | 0.14031 | 0.0 | 83.26 Neigh | 0.001456 | 0.001456 | 0.001456 | 0.0 | 0.86 Comm | 0.006088 | 0.006088 | 0.006088 | 0.0 | 3.61 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.18 Other | | 0.02032 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 1138718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138718 -516.59667 -516.59667 -363.83254 -874.91477 -380.95375 164.3709 -516.59667 0 1138800 -516.59692 -516.59692 1.5041793 -11.369553 3.3125592 12.569531 -516.59692 0 1138900 -516.59692 -516.59692 0.14222767 0.26025802 0.2614225 -0.094997523 -516.59692 0 1139000 -516.59692 -516.59692 0.026509897 -0.03467018 0.017908873 0.096291 -516.59692 0 1139100 -516.59692 -516.59692 1.087479e-05 4.7834671e-05 -4.5429032e-05 3.0218731e-05 -516.59692 0 1139200 -516.59692 -516.59692 -4.7275818e-07 2.1781678e-06 -2.9457805e-06 -6.5066187e-07 -516.59692 0 1139220 -516.59692 -516.59692 3.5990864e-08 6.5516563e-08 3.3705231e-08 8.7507985e-09 -516.59692 0 Loop time of 0.288034 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.596674786 -516.596924009 -516.596924009 Force two-norm initial, final = 0.77071 7.22979e-11 Force max component initial, final = 0.695135 5.20606e-11 Final line search alpha, max atom move = 1 5.20606e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23452 | 0.23452 | 0.23452 | 0.0 | 81.42 Neigh | 0.0080986 | 0.0080986 | 0.0080986 | 0.0 | 2.81 Comm | 0.010553 | 0.010553 | 0.010553 | 0.0 | 3.66 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.18 Other | | 0.03426 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139220 -516.54478 -516.54478 -198.85107 -617.147 -393.76418 414.35797 -516.54478 0 1139300 -516.54575 -516.54575 -6.5854695 -2.6842253 -10.877787 -6.1943963 -516.54575 0 1139400 -516.54577 -516.54577 -0.84117053 -1.4056767 -0.7311887 -0.38664616 -516.54577 0 1139500 -516.54577 -516.54577 -0.21516636 -0.13878217 0.45799932 -0.96471624 -516.54577 0 1139600 -516.54577 -516.54577 -0.0072227692 -0.013603129 -0.048877793 0.040812614 -516.54577 0 1139700 -516.54577 -516.54577 -0.0002277665 -8.8248885e-05 0.00022821915 -0.00082326977 -516.54577 0 1139711 -516.54577 -516.54577 0.002880791 0.0027775547 -0.0035899329 0.0094547512 -516.54577 0 Loop time of 0.275899 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.544778088 -516.545765847 -516.545765847 Force two-norm initial, final = 0.677264 8.38543e-06 Force max component initial, final = 0.49026 7.50902e-06 Final line search alpha, max atom move = 1 7.50902e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2189 | 0.2189 | 0.2189 | 0.0 | 79.34 Neigh | 0.014411 | 0.014411 | 0.014411 | 0.0 | 5.22 Comm | 0.010615 | 0.010615 | 0.010615 | 0.0 | 3.85 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.17 Other | | 0.0314 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1139711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139711 -516.50248 -516.50248 -90.675435 -447.97971 -417.68463 593.63804 -516.50248 0 1139800 -516.50455 -516.50455 -21.029724 1.7476022 -34.736005 -30.100769 -516.50455 0 1139900 -516.50457 -516.50457 0.46619938 0.49693183 0.7047601 0.19690621 -516.50457 0 1140000 -516.50457 -516.50457 -0.98404774 -2.6216835 -0.64171285 0.31125315 -516.50457 0 1140100 -516.50457 -516.50457 0.92297384 0.75986482 0.41174959 1.5973071 -516.50457 0 1140200 -516.50457 -516.50457 0.090505354 0.1340533 0.065903987 0.071558777 -516.50457 0 1140300 -516.50457 -516.50457 -0.075217511 -0.033595993 -0.11527953 -0.076777014 -516.50457 0 1140400 -516.50457 -516.50457 -0.0011440676 -0.0014808062 -8.0778464e-05 -0.0018706182 -516.50457 0 1140500 -516.50457 -516.50457 -3.2974712e-07 -6.1979474e-06 -6.4960917e-06 1.1704798e-05 -516.50457 0 1140600 -516.50457 -516.50457 2.2523203e-08 -2.694162e-07 2.760685e-08 3.0937896e-07 -516.50457 0 1140674 -516.50457 -516.50457 -1.9758074e-09 -1.5552061e-09 -2.4094982e-09 -1.9627179e-09 -516.50457 0 Loop time of 0.546069 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 = -516.50247657 -516.504572144 -516.504572144 Force two-norm initial, final = 0.69516 4.1288e-12 Force max component initial, final = 0.471594 1.91463e-12 Final line search alpha, max atom move = 1 1.91463e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4421 | 0.4421 | 0.4421 | 0.0 | 80.96 Neigh | 0.017061 | 0.017061 | 0.017061 | 0.0 | 3.12 Comm | 0.020571 | 0.020571 | 0.020571 | 0.0 | 3.77 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.17 Other | | 0.06524 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1140674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140674 -516.48125 -516.48125 22.88729 -219.2644 -438.88309 726.80936 -516.48125 0 1140700 -516.48369 -516.48369 62.772522 1.1887004 -76.310747 263.43961 -516.48369 0 1140800 -516.48428 -516.48428 -14.044161 -1.9492039 -31.577824 -8.6054542 -516.48428 0 1140900 -516.48429 -516.48429 -0.60527997 2.2844395 -3.0838929 -1.0163865 -516.48429 0 1141000 -516.48429 -516.48429 -0.095101942 0.032731394 -0.40423015 0.086192935 -516.48429 0 1141100 -516.48429 -516.48429 -0.00030133839 0.0055872889 -0.014393544 0.0079022404 -516.48429 0 1141200 -516.48429 -516.48429 -5.488984e-06 -0.0003330875 0.00044074513 -0.00012412458 -516.48429 0 1141300 -516.48429 -516.48429 -1.0645657e-05 -4.1314105e-06 -1.5511202e-05 -1.229436e-05 -516.48429 0 1141347 -516.48429 -516.48429 8.4845933e-07 3.0800354e-06 -4.7731086e-06 4.2384513e-06 -516.48429 0 Loop time of 0.405848 on 1 procs for 673 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 = -516.481253369 -516.484290599 -516.484290599 Force two-norm initial, final = 0.721485 5.65761e-09 Force max component initial, final = 0.577489 3.79399e-09 Final line search alpha, max atom move = 1 3.79399e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31209 | 0.31209 | 0.31209 | 0.0 | 76.90 Neigh | 0.028882 | 0.028882 | 0.028882 | 0.0 | 7.12 Comm | 0.016596 | 0.016596 | 0.016596 | 0.0 | 4.09 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.16 Other | | 0.0475 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141347 -516.4825 -516.4825 -10.098374 -149.45486 -376.80365 495.96339 -516.4825 0 1141400 -516.48369 -516.48369 -10.479745 -4.1556185 -9.8396494 -17.443966 -516.48369 0 1141500 -516.48377 -516.48377 4.9991917 1.6049194 8.4808968 4.9117588 -516.48377 0 1141600 -516.48377 -516.48377 -0.60349076 -1.5190376 0.29167801 -0.58311274 -516.48377 0 1141700 -516.48377 -516.48377 0.21692949 0.37879712 0.47344186 -0.2014505 -516.48377 0 1141800 -516.48377 -516.48377 0.00018969979 0.00079141256 0.00083945633 -0.0010617695 -516.48377 0 1141900 -516.48377 -516.48377 3.8192046e-07 1.0134232e-06 6.3911934e-07 -5.0678117e-07 -516.48377 0 1142000 -516.48377 -516.48377 -1.1953625e-08 8.9817634e-08 -4.5114583e-08 -8.0563926e-08 -516.48377 0 1142045 -516.48377 -516.48377 -3.0249122e-09 -4.6148133e-09 1.4323072e-09 -5.8922305e-09 -516.48377 0 Loop time of 0.360355 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.482499713 -516.483774722 -516.483774722 Force two-norm initial, final = 0.524795 1.01301e-11 Force max component initial, final = 0.394181 4.68249e-12 Final line search alpha, max atom move = 1 4.68249e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28771 | 0.28771 | 0.28771 | 0.0 | 79.84 Neigh | 0.018797 | 0.018797 | 0.018797 | 0.0 | 5.22 Comm | 0.013682 | 0.013682 | 0.013682 | 0.0 | 3.80 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.16 Other | | 0.03949 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1142045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142045 -516.49428 -516.49428 -5.2785449 -87.044831 -236.33638 307.54557 -516.49428 0 1142100 -516.4947 -516.4947 -5.3106239 -8.4066425 -4.377602 -3.1476273 -516.4947 0 1142200 -516.49473 -516.49473 0.24808101 0.79641359 0.26484077 -0.31701132 -516.49473 0 1142300 -516.49473 -516.49473 0.00033612073 -0.19319789 0.18718478 0.0070214723 -516.49473 0 1142400 -516.49473 -516.49473 -0.022899049 -0.056523357 0.0046798935 -0.016853683 -516.49473 0 1142500 -516.49473 -516.49473 -6.8130673e-05 -0.00078492954 0.0013121484 -0.00073161091 -516.49473 0 1142600 -516.49473 -516.49473 -2.1894718e-06 2.3667228e-05 -6.3694796e-06 -2.3866164e-05 -516.49473 0 1142666 -516.49473 -516.49473 -8.2537944e-06 -1.2110622e-05 -3.4784822e-06 -9.1722795e-06 -516.49473 0 Loop time of 0.350262 on 1 procs for 621 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 = -516.494278746 -516.494726827 -516.494726827 Force two-norm initial, final = 0.325765 1.24271e-08 Force max component initial, final = 0.244466 9.62753e-09 Final line search alpha, max atom move = 1 9.62753e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28108 | 0.28108 | 0.28108 | 0.0 | 80.25 Neigh | 0.014115 | 0.014115 | 0.014115 | 0.0 | 4.03 Comm | 0.0134 | 0.0134 | 0.0134 | 0.0 | 3.83 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.04 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.17 Other | | 0.04096 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1142666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142666 -516.50926 -516.50926 -41.141308 -84.026858 -148.77718 109.38012 -516.50926 0 1142700 -516.50931 -516.50931 2.6220586 1.853483 0.76930999 5.2433829 -516.50931 0 1142800 -516.50932 -516.50932 -1.5242096 -4.2363233 -0.39379846 0.057493059 -516.50932 0 1142900 -516.50932 -516.50932 -0.41859198 -1.5824253 -0.33000557 0.65665496 -516.50932 0 1143000 -516.50932 -516.50932 -0.16558398 -0.49152544 0.061164649 -0.066391138 -516.50932 0 1143100 -516.50932 -516.50932 0.025380315 -0.089858322 0.047457682 0.11854159 -516.50932 0 1143200 -516.50932 -516.50932 0.0020745916 0.0018123762 -0.019682562 0.02409396 -516.50932 0 1143300 -516.50932 -516.50932 0.0041451592 0.0046241276 0.0019084063 0.0059029438 -516.50932 0 1143400 -516.50932 -516.50932 -1.037121e-05 1.7096555e-05 -6.3978149e-05 1.5767964e-05 -516.50932 0 1143500 -516.50932 -516.50932 -9.6352094e-08 -1.9644613e-06 1.1518993e-06 5.2350571e-07 -516.50932 0 1143600 -516.50932 -516.50932 6.1749697e-08 1.1323776e-07 1.1269077e-07 -4.0679441e-08 -516.50932 0 1143609 -516.50932 -516.50932 2.5661179e-08 2.5327645e-08 2.8800121e-08 2.2855771e-08 -516.50932 0 Loop time of 0.533511 on 1 procs for 943 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.509260038 -516.509316011 -516.509316011 Force two-norm initial, final = 0.16388 4.43764e-11 Force max component initial, final = 0.118271 2.28957e-11 Final line search alpha, max atom move = 1 2.28957e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44196 | 0.44196 | 0.44196 | 0.0 | 82.84 Neigh | 0.0052569 | 0.0052569 | 0.0052569 | 0.0 | 0.99 Comm | 0.019485 | 0.019485 | 0.019485 | 0.0 | 3.65 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.04 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.17 Other | | 0.06569 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1143609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143609 -516.51918 -516.51918 -76.672767 -103.51411 -75.692582 -50.811605 -516.51918 0 1143700 -516.51919 -516.51919 0.041432163 -0.75469929 0.61015514 0.26884064 -516.51919 0 1143800 -516.51919 -516.51919 0.0033346904 0.054444605 0.077579257 -0.12201979 -516.51919 0 1143900 -516.51919 -516.51919 -0.0033480936 -0.015362813 0.044868781 -0.039550249 -516.51919 0 1143921 -516.51919 -516.51919 -0.0030674055 0.028363718 0.004402129 -0.041968063 -516.51919 0 Loop time of 0.183596 on 1 procs for 312 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.519179644 -516.519189775 -516.519189775 Force two-norm initial, final = 0.110267 7.29842e-05 Force max component initial, final = 0.0822891 3.33613e-05 Final line search alpha, max atom move = 1 3.33613e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15072 | 0.15072 | 0.15072 | 0.0 | 82.09 Neigh | 0.0033765 | 0.0033765 | 0.0033765 | 0.0 | 1.84 Comm | 0.0067914 | 0.0067914 | 0.0067914 | 0.0 | 3.70 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.03 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.19 Other | | 0.02231 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1143921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143921 -516.51697 -516.51697 26.428301 34.679429 16.694998 27.910477 -516.51697 0 1144000 -516.51697 -516.51697 0.53411618 1.1869718 -0.049723535 0.46510026 -516.51697 0 1144100 -516.51697 -516.51697 0.011666396 0.024985895 0.0076945086 0.0023187829 -516.51697 0 1144200 -516.51697 -516.51697 0.0049269899 -0.0049605973 0.0032265329 0.016515034 -516.51697 0 1144300 -516.51697 -516.51697 -0.00024134039 -0.00049921717 -0.00046462664 0.00023982264 -516.51697 0 1144400 -516.51697 -516.51697 -1.0505391e-08 5.9379408e-09 2.1517238e-08 -5.8971353e-08 -516.51697 0 1144476 -516.51697 -516.51697 -4.0679524e-09 4.7930799e-10 -3.8778614e-09 -8.8053038e-09 -516.51697 0 Loop time of 0.271722 on 1 procs for 555 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.516971943 -516.516974927 -516.516974927 Force two-norm initial, final = 0.038388 1.25801e-11 Force max component initial, final = 0.0275673 6.99957e-12 Final line search alpha, max atom move = 1 6.99957e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23016 | 0.23016 | 0.23016 | 0.0 | 84.71 Neigh | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.18 Comm | 0.0092661 | 0.0092661 | 0.0092661 | 0.0 | 3.41 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.18 Other | | 0.03122 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1144476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144476 -516.50451 -516.50451 68.848162 98.799005 101.08643 6.659053 -516.50451 0 1144500 -516.50451 -516.50451 0.019035781 0.085563999 0.0077807368 -0.036237392 -516.50451 0 1144600 -516.50451 -516.50451 -0.0073403919 0.015040977 -0.014634793 -0.02242736 -516.50451 0 1144700 -516.50451 -516.50451 0.0028429384 0.0014227105 0.005843561 0.0012625436 -516.50451 0 1144800 -516.50451 -516.50451 0.0016583625 -0.00077661336 0.00088492205 0.0048667787 -516.50451 0 1144900 -516.50451 -516.50451 -2.7618236e-08 -5.5432723e-06 6.185117e-06 -7.2469939e-07 -516.50451 0 1144996 -516.50451 -516.50451 1.005695e-09 5.2662521e-09 -3.5626876e-09 1.3135205e-09 -516.50451 0 Loop time of 0.28788 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.504510529 -516.504512489 -516.504512489 Force two-norm initial, final = 0.112489 6.25975e-12 Force max component initial, final = 0.0803568 4.18637e-12 Final line search alpha, max atom move = 1 4.18637e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24099 | 0.24099 | 0.24099 | 0.0 | 83.71 Neigh | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.16 Comm | 0.010296 | 0.010296 | 0.010296 | 0.0 | 3.58 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.18 Other | | 0.03552 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1144996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144996 -516.49011 -516.49011 34.286979 89.818179 172.53369 -159.49093 -516.49011 0 1145000 -516.49017 -516.49017 134.5864 335.7546 63.936812 4.067801 -516.49017 0 1145100 -516.49024 -516.49024 1.7065349 1.725396 2.5131395 0.88106905 -516.49024 0 1145200 -516.49024 -516.49024 0.03476509 0.019151546 -0.022220065 0.10736379 -516.49024 0 1145300 -516.49024 -516.49024 -0.014636505 -0.11575399 0.039119146 0.03272533 -516.49024 0 1145400 -516.49024 -516.49024 -0.00058521271 -0.00078203003 -0.00096868138 -4.9267221e-06 -516.49024 0 1145500 -516.49024 -516.49024 5.6015431e-08 9.7475733e-08 2.099813e-07 -1.3941074e-07 -516.49024 0 1145580 -516.49024 -516.49024 1.1662874e-08 3.5090141e-08 -5.1054787e-09 5.0039593e-09 -516.49024 0 Loop time of 0.297335 on 1 procs for 584 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.490113201 -516.490243555 -516.490243555 Force two-norm initial, final = 0.204281 4.1791e-11 Force max component initial, final = 0.137158 2.78941e-11 Final line search alpha, max atom move = 1 2.78941e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24454 | 0.24454 | 0.24454 | 0.0 | 82.24 Neigh | 0.0069828 | 0.0069828 | 0.0069828 | 0.0 | 2.35 Comm | 0.010992 | 0.010992 | 0.010992 | 0.0 | 3.70 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.16 Other | | 0.03424 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1145580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145580 -516.48169 -516.48169 23.943301 126.72314 274.34257 -329.2358 -516.48169 0 1145600 -516.48217 -516.48217 -66.764623 -167.66765 96.144785 -128.771 -516.48217 0 1145700 -516.48228 -516.48228 -2.7708006 5.252576 -4.2577234 -9.3072544 -516.48228 0 1145800 -516.48228 -516.48228 -0.41655659 0.21875155 -1.5161026 0.047681258 -516.48228 0 1145900 -516.48228 -516.48228 0.064537559 0.070120337 0.053960379 0.069531961 -516.48228 0 1146000 -516.48228 -516.48228 0.00013842721 0.0035491115 -0.0038603794 0.00072654958 -516.48228 0 1146100 -516.48228 -516.48228 4.6869864e-07 1.8432098e-05 -1.9429977e-05 2.4039742e-06 -516.48228 0 1146200 -516.48228 -516.48228 -1.8162177e-07 -9.3403674e-08 7.4903879e-08 -5.2636551e-07 -516.48228 0 1146281 -516.48228 -516.48228 -3.9408072e-08 -1.0041172e-07 6.3847378e-10 -1.8450971e-08 -516.48228 0 Loop time of 0.389097 on 1 procs for 701 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 = -516.481685395 -516.48228139 -516.48228139 Force two-norm initial, final = 0.36521 8.16839e-11 Force max component initial, final = 0.261723 7.98124e-11 Final line search alpha, max atom move = 1 7.98124e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31475 | 0.31475 | 0.31475 | 0.0 | 80.89 Neigh | 0.012364 | 0.012364 | 0.012364 | 0.0 | 3.18 Comm | 0.014743 | 0.014743 | 0.014743 | 0.0 | 3.79 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.17 Other | | 0.04645 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1146281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146281 -516.48693 -516.48693 39.736973 209.31857 407.00573 -497.11338 -516.48693 0 1146300 -516.48815 -516.48815 -108.23555 7.843692 -166.54142 -166.00891 -516.48815 0 1146400 -516.48844 -516.48844 0.35442343 0.02833002 -0.18891655 1.2238568 -516.48844 0 1146500 -516.48845 -516.48845 -0.11267274 0.55253548 -0.24891359 -0.64164012 -516.48845 0 1146600 -516.48845 -516.48845 0.062057421 0.13124928 0.27810371 -0.22318072 -516.48845 0 1146700 -516.48845 -516.48845 0.046623581 -0.042806595 0.031346288 0.15133105 -516.48845 0 1146800 -516.48845 -516.48845 0.10120336 -0.15046049 0.30671552 0.14735505 -516.48845 0 1146900 -516.48845 -516.48845 0.02905992 0.06220349 -0.049434939 0.074411209 -516.48845 0 1147000 -516.48845 -516.48845 -0.002350502 -0.011492402 -0.14108446 0.14552535 -516.48845 0 1147100 -516.48845 -516.48845 -0.00028781013 -0.00047094535 -0.0005369112 0.00014442615 -516.48845 0 1147200 -516.48845 -516.48845 1.1725046e-05 9.0234619e-06 9.109957e-06 1.7041718e-05 -516.48845 0 1147217 -516.48845 -516.48845 -2.6655297e-06 4.5791629e-05 -1.6060636e-05 -3.7727582e-05 -516.48845 0 Loop time of 0.518462 on 1 procs for 936 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 = -516.486929191 -516.488447458 -516.488447458 Force two-norm initial, final = 0.551989 4.90653e-08 Force max component initial, final = 0.395137 3.63909e-08 Final line search alpha, max atom move = 1 3.63909e-08 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42362 | 0.42362 | 0.42362 | 0.0 | 81.71 Neigh | 0.012865 | 0.012865 | 0.012865 | 0.0 | 2.48 Comm | 0.01941 | 0.01941 | 0.01941 | 0.0 | 3.74 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.04 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.17 Other | | 0.06153 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1147217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147217 -516.51343 -516.51343 -17.937395 249.27787 420.55728 -723.64733 -516.51343 0 1147300 -516.51652 -516.51652 38.460771 -85.98783 93.493604 107.87654 -516.51652 0 1147400 -516.51659 -516.51659 -3.0199221 -4.2656715 -2.2612227 -2.5328722 -516.51659 0 1147500 -516.51659 -516.51659 -1.7320142 1.3349546 -1.007909 -5.5230881 -516.51659 0 1147600 -516.51659 -516.51659 0.028929888 0.19282541 0.066584135 -0.17261988 -516.51659 0 1147700 -516.51659 -516.51659 0.0014837686 0.00063957977 0.0029350426 0.00087668351 -516.51659 0 1147797 -516.51659 -516.51659 -1.5066475e-05 -1.7398652e-05 -1.0224011e-05 -1.7576763e-05 -516.51659 0 Loop time of 0.332426 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.513428704 -516.51659185 -516.51659185 Force two-norm initial, final = 0.718353 2.28968e-08 Force max component initial, final = 0.575097 1.39705e-08 Final line search alpha, max atom move = 1 1.39705e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25814 | 0.25814 | 0.25814 | 0.0 | 77.65 Neigh | 0.022388 | 0.022388 | 0.022388 | 0.0 | 6.73 Comm | 0.013209 | 0.013209 | 0.013209 | 0.0 | 3.97 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.16 Other | | 0.03807 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147797 -516.56054 -516.56054 103.58861 471.39113 396.67578 -557.30108 -516.56054 0 1147800 -516.56113 -516.56113 -976.9702 -1093.0332 -688.88639 -1148.991 -516.56113 0 1147900 -516.56219 -516.56219 -70.010031 -82.318317 -76.47113 -51.240645 -516.56219 0 1148000 -516.56221 -516.56221 0.12637502 2.0757645 -4.5080252 2.8113858 -516.56221 0 1148100 -516.56221 -516.56221 -0.13520413 -0.20155598 -0.35153073 0.14747431 -516.56221 0 1148141 -516.56221 -516.56221 -0.028611036 -0.035270256 -0.019344387 -0.031218464 -516.56221 0 Loop time of 0.182012 on 1 procs for 344 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 = -516.560540196 -516.562211757 -516.562211757 Force two-norm initial, final = 0.676148 4.31949e-05 Force max component initial, final = 0.442772 2.80156e-05 Final line search alpha, max atom move = 1 2.80156e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13682 | 0.13682 | 0.13682 | 0.0 | 75.17 Neigh | 0.018517 | 0.018517 | 0.018517 | 0.0 | 10.17 Comm | 0.0073173 | 0.0073173 | 0.0073173 | 0.0 | 4.02 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.04 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.15 Other | | 0.01901 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1148141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148141 -516.61344 -516.61344 220.8143 643.14015 377.6412 -358.33845 -516.61344 0 1148200 -516.6141 -516.6141 -1.7431046 -3.7891376 4.6909579 -6.1311342 -516.6141 0 1148300 -516.61412 -516.61412 -0.32922516 -3.2944111 4.2524893 -1.9457537 -516.61412 0 1148400 -516.61412 -516.61412 0.46142516 0.16075866 0.7907386 0.43277822 -516.61412 0 1148500 -516.61412 -516.61412 0.14411429 0.088519249 0.42875219 -0.08492858 -516.61412 0 1148600 -516.61412 -516.61412 0.016459322 0.011413715 0.019954441 0.01800981 -516.61412 0 1148620 -516.61412 -516.61412 0.011622966 0.01930934 0.0094679537 0.006091605 -516.61412 0 Loop time of 0.255202 on 1 procs for 479 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 = -516.613436941 -516.614119942 -516.614119942 Force two-norm initial, final = 0.664468 1.77904e-05 Force max component initial, final = 0.510921 1.53373e-05 Final line search alpha, max atom move = 1 1.53373e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20388 | 0.20388 | 0.20388 | 0.0 | 79.89 Neigh | 0.011682 | 0.011682 | 0.011682 | 0.0 | 4.58 Comm | 0.0096879 | 0.0096879 | 0.0096879 | 0.0 | 3.80 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.04 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.16 Other | | 0.02944 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148620 -516.66066 -516.66066 420.29668 965.94886 371.052 -76.110828 -516.66066 0 1148700 -516.66082 -516.66082 -0.76137119 0.46606233 -3.3706601 0.62048416 -516.66082 0 1148800 -516.66082 -516.66082 0.47690885 0.66456701 0.079564657 0.68659488 -516.66082 0 1148900 -516.66082 -516.66082 -0.005801371 0.002400303 -0.010781638 -0.0090227785 -516.66082 0 1149000 -516.66082 -516.66082 -2.160739e-05 0.00078247452 0.00053150368 -0.0013788004 -516.66082 0 1149058 -516.66082 -516.66082 -1.2725498e-08 2.2267881e-07 -3.95197e-07 1.343417e-07 -516.66082 0 Loop time of 0.211831 on 1 procs for 438 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.660664357 -516.660817611 -516.660817611 Force two-norm initial, final = 0.824616 3.27551e-09 Force max component initial, final = 0.7674 7.67677e-10 Final line search alpha, max atom move = 1 7.67677e-10 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17589 | 0.17589 | 0.17589 | 0.0 | 83.03 Neigh | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.66 Comm | 0.0079002 | 0.0079002 | 0.0079002 | 0.0 | 3.73 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.18 Other | | 0.02619 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1149058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149058 -516.69306 -516.69306 415.32127 873.17008 323.98212 48.811625 -516.69306 0 1149100 -516.69316 -516.69316 -4.3629528 -2.1452752 -4.7609323 -6.1826509 -516.69316 0 1149200 -516.69317 -516.69317 0.46321617 -0.012624418 0.49536145 0.90691148 -516.69317 0 1149300 -516.69317 -516.69317 0.004495041 -0.012097152 0.019044148 0.0065381267 -516.69317 0 1149400 -516.69317 -516.69317 0.0018525547 0.0040437404 -0.00048239201 0.0019963158 -516.69317 0 1149500 -516.69317 -516.69317 -1.3944818e-06 1.0671492e-06 -4.688149e-06 -5.624456e-07 -516.69317 0 1149581 -516.69317 -516.69317 2.7251728e-09 2.686909e-09 8.5847953e-09 -3.0961858e-09 -516.69317 0 Loop time of 0.237686 on 1 procs for 523 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 = -516.693058846 -516.693165265 -516.693165265 Force two-norm initial, final = 0.741172 1.13299e-11 Force max component initial, final = 0.693839 6.82312e-12 Final line search alpha, max atom move = 1 6.82312e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19618 | 0.19618 | 0.19618 | 0.0 | 82.54 Neigh | 0.0020449 | 0.0020449 | 0.0020449 | 0.0 | 0.86 Comm | 0.0091565 | 0.0091565 | 0.0091565 | 0.0 | 3.85 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.04 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.18 Other | | 0.02977 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9420 ave 9420 max 9420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9420 Ave neighs/atom = 81.2069 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 : 1149581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149581 -516.71144 -516.71144 249.85548 558.59151 184.17586 6.7990608 -516.71144 0 1149600 -516.71148 -516.71148 1.10801 0.73535088 1.5783568 1.0103224 -516.71148 0 1149700 -516.71148 -516.71148 0.071456534 0.045726241 -0.043888295 0.21253166 -516.71148 0 1149800 -516.71148 -516.71148 0.0021500792 0.0038364457 0.006190761 -0.0035769693 -516.71148 0 1149895 -516.71148 -516.71148 -0.00018017825 -6.9837842e-05 -0.00048067299 9.9760685e-06 -516.71148 0 Loop time of 0.144932 on 1 procs for 314 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.711441853 -516.711483066 -516.711483066 Force two-norm initial, final = 0.46753 3.87968e-07 Force max component initial, final = 0.443971 3.82093e-07 Final line search alpha, max atom move = 1 3.82093e-07 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11621 | 0.11621 | 0.11621 | 0.0 | 80.18 Neigh | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.97 Comm | 0.0062327 | 0.0062327 | 0.0062327 | 0.0 | 4.30 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.20 Other | | 0.02074 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1149895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149895 -516.71933 -516.71933 118.13849 307.2003 69.936809 -22.721654 -516.71933 0 1149900 -516.71934 -516.71934 0.78294221 0.76792583 1.4399246 0.14097617 -516.71934 0 1150000 -516.71934 -516.71934 -0.056850262 -0.12688363 -0.030007366 -0.013659787 -516.71934 0 1150100 -516.71934 -516.71934 -0.0068542298 -0.0086416557 -0.0019559861 -0.0099650477 -516.71934 0 1150200 -516.71934 -516.71934 -0.00021031084 -0.00027913475 2.4794182e-05 -0.00037659195 -516.71934 0 1150300 -516.71934 -516.71934 3.5585341e-05 2.3069545e-05 3.0363876e-05 5.3322602e-05 -516.71934 0 1150346 -516.71934 -516.71934 2.0239196e-08 -1.8217879e-08 3.7126622e-08 4.1808844e-08 -516.71934 0 Loop time of 0.217306 on 1 procs for 451 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 = -516.719327369 -516.719340923 -516.719340923 Force two-norm initial, final = 0.251105 5.86809e-11 Force max component initial, final = 0.244198 3.32377e-11 Final line search alpha, max atom move = 1 3.32377e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17418 | 0.17418 | 0.17418 | 0.0 | 80.15 Neigh | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.64 Comm | 0.0094368 | 0.0094368 | 0.0094368 | 0.0 | 4.34 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.04 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.20 Other | | 0.03175 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1150346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150346 -516.72143 -516.72143 -25.64618 1.4048845 6.2971372 -84.640561 -516.72143 0 1150400 -516.72145 -516.72145 2.6703253 3.9060722 4.2166735 -0.11176998 -516.72145 0 1150500 -516.72145 -516.72145 0.13882946 -0.33373635 0.27517083 0.47505391 -516.72145 0 1150600 -516.72145 -516.72145 0.1114685 0.2498873 0.029462659 0.055055525 -516.72145 0 1150700 -516.72145 -516.72145 -0.0050087536 -0.005419001 -0.00031084675 -0.0092964131 -516.72145 0 1150800 -516.72145 -516.72145 -0.00051855243 -1.6246822e-05 -0.00060146876 -0.00093794171 -516.72145 0 1150897 -516.72145 -516.72145 4.3383579e-05 5.0163942e-05 1.8420429e-05 6.1566367e-05 -516.72145 0 Loop time of 0.246207 on 1 procs for 551 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 = -516.721426306 -516.721447557 -516.721447557 Force two-norm initial, final = 0.0692787 1.15242e-07 Force max component initial, final = 0.0672863 4.89434e-08 Final line search alpha, max atom move = 1 4.89434e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19703 | 0.19703 | 0.19703 | 0.0 | 80.03 Neigh | 0.0037935 | 0.0037935 | 0.0037935 | 0.0 | 1.54 Comm | 0.01065 | 0.01065 | 0.01065 | 0.0 | 4.33 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.19 Other | | 0.03417 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 1150897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150897 -516.71864 -516.71864 -190.80902 -342.70598 -67.954918 -161.76616 -516.71864 0 1150900 -516.71866 -516.71866 27.504004 43.253632 13.796287 25.462092 -516.71866 0 1151000 -516.71875 -516.71875 0.7481509 -0.44940207 1.7310798 0.96277495 -516.71875 0 1151100 -516.71875 -516.71875 -0.59448304 -0.29759202 -1.2800969 -0.20576019 -516.71875 0 1151200 -516.71875 -516.71875 0.010059889 0.031499669 -0.0085403753 0.0072203739 -516.71875 0 1151300 -516.71875 -516.71875 2.42063e-05 2.8002506e-05 2.1681499e-05 2.2934895e-05 -516.71875 0 1151398 -516.71875 -516.71875 -1.0136477e-08 -1.1829443e-08 -3.2680103e-09 -1.5311977e-08 -516.71875 0 Loop time of 0.222483 on 1 procs for 501 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 = -516.718643435 -516.718747251 -516.718747251 Force two-norm initial, final = 0.308006 1.67322e-11 Force max component initial, final = 0.272432 1.2171e-11 Final line search alpha, max atom move = 1 1.2171e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17689 | 0.17689 | 0.17689 | 0.0 | 79.51 Neigh | 0.0050595 | 0.0050595 | 0.0050595 | 0.0 | 2.27 Comm | 0.0094895 | 0.0094895 | 0.0094895 | 0.0 | 4.27 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.19 Other | | 0.03055 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1151398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151398 -516.70586 -516.70586 -261.87983 -505.33054 -147.49377 -132.81518 -516.70586 0 1151400 -516.70589 -516.70589 -25.811355 -31.31427 -11.150113 -34.969683 -516.70589 0 1151500 -516.70594 -516.70594 0.78036961 1.056169 1.0182212 0.26671862 -516.70594 0 1151526 -516.70595 -516.70595 0.1498742 0.32446595 1.0612137 -0.93605707 -516.70595 0 Loop time of 0.073844 on 1 procs for 128 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.705857894 -516.705945068 -516.705945068 Force two-norm initial, final = 0.432386 0.00117569 Force max component initial, final = 0.401658 0.000843358 Final line search alpha, max atom move = 0.0078125 6.58874e-06 Iterations, force evaluations = 128 273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056048 | 0.056048 | 0.056048 | 0.0 | 75.90 Neigh | 0.0055044 | 0.0055044 | 0.0055044 | 0.0 | 7.45 Comm | 0.0031457 | 0.0031457 | 0.0031457 | 0.0 | 4.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.04 Modify | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.20 Other | | 0.008969 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1151526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151526 -516.67801 -516.67801 -407.61201 -813.13011 -278.39307 -131.31286 -516.67801 0 1151600 -516.67816 -516.67816 1.2750702 2.2979062 0.21513952 1.3121647 -516.67816 0 1151665 -516.67816 -516.67816 0.082547888 -0.48459256 1.4159942 -0.68375798 -516.67816 0 Loop time of 0.0829389 on 1 procs for 139 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.678014374 -516.678156845 -516.678156845 Force two-norm initial, final = 0.691542 0.00131375 Force max component initial, final = 0.646206 0.00112505 Final line search alpha, max atom move = 0.0078125 8.78945e-06 Iterations, force evaluations = 139 291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062042 | 0.062042 | 0.062042 | 0.0 | 74.80 Neigh | 0.0071669 | 0.0071669 | 0.0071669 | 0.0 | 8.64 Comm | 0.0034924 | 0.0034924 | 0.0034924 | 0.0 | 4.21 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.02 Modify | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.18 Other | | 0.01007 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 24 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151665 -516.6343 -516.6343 -443.91068 -981.95501 -341.13685 -8.640193 -516.6343 0 1151670 -516.63442 -516.63442 4.3791561 0.82821264 11.545471 0.76378434 -516.63442 0 Loop time of 0.008075 on 1 procs for 5 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.634296458 -516.63441995 -516.63441995 Force two-norm initial, final = 0.825955 0.00930475 Force max component initial, final = 0.780184 0.00917105 Final line search alpha, max atom move = 0.00012207 1.11951e-06 Iterations, force evaluations = 5 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0060186 | 0.0060186 | 0.0060186 | 0.0 | 74.53 Neigh | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 11.42 Comm | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 4.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.17 Other | | 0.0007801 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 1151670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151670 -516.66255 -516.66255 -251.6794 -99.97568 85.465882 -740.5284 -516.66255 0 1151700 -516.66504 -516.66504 52.310603 55.722579 -43.587361 144.79659 -516.66504 0 1151800 -516.66537 -516.66537 10.681364 0.96772934 10.314667 20.761696 -516.66537 0 1151900 -516.66538 -516.66538 -0.22319561 -0.20044218 -0.48398538 0.014840722 -516.66538 0 1152000 -516.66538 -516.66538 -0.10805306 -0.24968923 -0.061068531 -0.01340143 -516.66538 0 1152076 -516.66538 -516.66538 -0.27966913 -0.35856117 -0.067663315 -0.41278291 -516.66538 0 Loop time of 0.247109 on 1 procs for 406 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.662549731 -516.665377569 -516.665377569 Force two-norm initial, final = 0.627605 0.000452595 Force max component initial, final = 0.588225 0.00032789 Final line search alpha, max atom move = 0.03125 1.02466e-05 Iterations, force evaluations = 406 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18488 | 0.18488 | 0.18488 | 0.0 | 74.82 Neigh | 0.023737 | 0.023737 | 0.023737 | 0.0 | 9.61 Comm | 0.010187 | 0.010187 | 0.010187 | 0.0 | 4.12 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.17 Other | | 0.02782 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 1152076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152076 -516.61355 -516.61355 -267.0245 -682.96205 -300.51025 182.39881 -516.61355 0 1152100 -516.61377 -516.61377 -5.7113733 0.82348701 -11.092673 -6.8649341 -516.61377 0 1152200 -516.6138 -516.6138 -43.754217 -43.377395 -22.032113 -65.853143 -516.6138 0 1152300 -516.61381 -516.61381 0.063277213 0.07996437 0.19253457 -0.082667301 -516.61381 0 1152400 -516.61381 -516.61381 -0.0018153529 0.0098072915 -0.0025288261 -0.012724524 -516.61381 0 1152500 -516.61381 -516.61381 -0.00081827744 -0.0026383988 0.00042315347 -0.00023958697 -516.61381 0 1152600 -516.61381 -516.61381 -4.3540065e-05 -0.00011110471 0.00013766041 -0.00015717589 -516.61381 0 1152700 -516.61381 -516.61381 -1.1146908e-06 -3.605743e-05 4.1612583e-05 -8.8992256e-06 -516.61381 0 1152800 -516.61381 -516.61381 2.0307121e-06 -1.5714081e-06 8.8385587e-07 6.7796886e-06 -516.61381 0 1152808 -516.61381 -516.61381 3.2707718e-07 1.7516372e-07 4.9142505e-07 3.1464277e-07 -516.61381 0 Loop time of 0.398565 on 1 procs for 732 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 = -516.613550761 -516.613805048 -516.613805048 Force two-norm initial, final = 0.61206 8.91052e-10 Force max component initial, final = 0.542321 3.902e-10 Final line search alpha, max atom move = 1 3.902e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32431 | 0.32431 | 0.32431 | 0.0 | 81.37 Neigh | 0.01278 | 0.01278 | 0.01278 | 0.0 | 3.21 Comm | 0.014596 | 0.014596 | 0.014596 | 0.0 | 3.66 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.04 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.16 Other | | 0.04607 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 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 : 1152808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152808 -516.56043 -516.56043 -146.06348 -526.1079 -318.82848 406.74594 -516.56043 0 1152900 -516.56138 -516.56138 0.3106109 6.5009613 -1.8219834 -3.7471451 -516.56138 0 1153000 -516.5614 -516.5614 -1.2998214 2.7786985 -0.77349693 -5.9046658 -516.5614 0 1153100 -516.5614 -516.5614 0.3098266 0.75393617 1.1853316 -1.0097879 -516.5614 0 1153200 -516.5614 -516.5614 0.13844386 0.012195916 0.25789242 0.14524324 -516.5614 0 1153300 -516.5614 -516.5614 -0.10545878 -0.11693816 -0.088814994 -0.1106232 -516.5614 0 1153336 -516.5614 -516.5614 -0.038352846 -0.044057136 -0.10876667 0.037765264 -516.5614 0 Loop time of 0.317063 on 1 procs for 528 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.560427896 -516.561401399 -516.561401399 Force two-norm initial, final = 0.595607 0.000123194 Force max component initial, final = 0.417731 8.63689e-05 Final line search alpha, max atom move = 1 8.63689e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25054 | 0.25054 | 0.25054 | 0.0 | 79.02 Neigh | 0.014633 | 0.014633 | 0.014633 | 0.0 | 4.62 Comm | 0.012541 | 0.012541 | 0.012541 | 0.0 | 3.96 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.18 Other | | 0.0387 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 1153336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153336 -516.51611 -516.51611 -25.346658 -337.7472 -342.99266 604.69988 -516.51611 0 1153400 -516.51822 -516.51822 -34.704169 50.978607 -125.38891 -29.702201 -516.51822 0 1153500 -516.51835 -516.51835 -0.69932691 -0.69780859 -0.88602399 -0.51414816 -516.51835 0 1153600 -516.51835 -516.51835 0.43578378 0.99362892 0.7598257 -0.44610328 -516.51835 0 1153700 -516.51835 -516.51835 0.0886105 -0.92276428 -0.056085641 1.2446814 -516.51835 0 1153800 -516.51835 -516.51835 0.12836424 0.006555893 0.21688917 0.16164766 -516.51835 0 1153900 -516.51835 -516.51835 0.073464475 0.18533671 -0.00068152593 0.035738241 -516.51835 0 1154000 -516.51835 -516.51835 0.031674565 0.0041477147 0.058302745 0.032573236 -516.51835 0 1154100 -516.51835 -516.51835 0.00036586316 -9.5972158e-05 -7.1738267e-05 0.0012652999 -516.51835 0 1154196 -516.51835 -516.51835 8.1052914e-05 9.1249919e-05 -0.00027383162 0.00042574044 -516.51835 0 Loop time of 0.459019 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 = -516.516108464 -516.518348566 -516.518348566 Force two-norm initial, final = 0.634049 4.67461e-07 Force max component initial, final = 0.480162 3.38015e-07 Final line search alpha, max atom move = 1 3.38015e-07 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37243 | 0.37243 | 0.37243 | 0.0 | 81.14 Neigh | 0.01558 | 0.01558 | 0.01558 | 0.0 | 3.39 Comm | 0.017084 | 0.017084 | 0.017084 | 0.0 | 3.72 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.17 Other | | 0.05299 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 1154196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154196 -516.49316 -516.49316 122.31887 -57.493944 -361.02005 785.47062 -516.49316 0 1154200 -516.49452 -516.49452 356.21495 -908.43387 597.97828 1379.1005 -516.49452 0 1154300 -516.49698 -516.49698 33.278064 14.555841 72.429173 12.849178 -516.49698 0 1154400 -516.49702 -516.49702 -0.19483688 -2.3434806 1.0275783 0.73139166 -516.49702 0 1154500 -516.49702 -516.49702 0.11695449 0.12384422 0.049431469 0.17758778 -516.49702 0 1154600 -516.49702 -516.49702 0.013934889 0.056131126 0.01767206 -0.031998518 -516.49702 0 1154700 -516.49702 -516.49702 5.5461081e-05 -3.8361165e-05 0.00023789636 -3.3151954e-05 -516.49702 0 1154770 -516.49702 -516.49702 4.446191e-05 3.9531344e-05 5.6687745e-05 3.716664e-05 -516.49702 0 Loop time of 0.34031 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 = -516.493155864 -516.497022764 -516.497022764 Force two-norm initial, final = 0.717617 7.46718e-08 Force max component initial, final = 0.623849 4.50456e-08 Final line search alpha, max atom move = 1 4.50456e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25963 | 0.25963 | 0.25963 | 0.0 | 76.29 Neigh | 0.027512 | 0.027512 | 0.027512 | 0.0 | 8.08 Comm | 0.013837 | 0.013837 | 0.013837 | 0.0 | 4.07 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.16 Other | | 0.03868 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 95 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154770 -516.49547 -516.49547 49.544029 -4.2174866 -371.34786 524.19743 -516.49547 0 1154800 -516.49678 -516.49678 22.083896 62.40653 18.157805 -14.312647 -516.49678 0 1154900 -516.49701 -516.49701 -5.9745727 -12.172274 -2.9230241 -2.8284198 -516.49701 0 1155000 -516.49701 -516.49701 0.021229276 0.0486216 0.19556938 -0.18050315 -516.49701 0 1155100 -516.49701 -516.49701 -0.40439674 -0.21585263 -0.69716762 -0.30016996 -516.49701 0 1155200 -516.49701 -516.49701 0.0042726279 -0.011368783 0.00037237414 0.023814293 -516.49701 0 1155300 -516.49701 -516.49701 0.00077050856 0.00068104118 0.00073705858 0.00089342593 -516.49701 0 1155400 -516.49701 -516.49701 1.9450479e-07 -4.8685568e-06 1.2712951e-05 -7.2608796e-06 -516.49701 0 1155500 -516.49701 -516.49701 -2.1641694e-08 -9.0072311e-08 -3.8045879e-08 6.3193107e-08 -516.49701 0 1155600 -516.49701 -516.49701 -1.3921621e-08 -1.9593497e-08 1.8010626e-08 -4.0181991e-08 -516.49701 0 1155638 -516.49701 -516.49701 -3.056236e-09 3.4108004e-09 9.6599887e-10 -1.3545507e-08 -516.49701 0 Loop time of 0.491757 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.495469959 -516.497013846 -516.497013846 Force two-norm initial, final = 0.52798 1.45215e-11 Force max component initial, final = 0.416508 1.0762e-11 Final line search alpha, max atom move = 1 1.0762e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39179 | 0.39179 | 0.39179 | 0.0 | 79.67 Neigh | 0.022185 | 0.022185 | 0.022185 | 0.0 | 4.51 Comm | 0.019103 | 0.019103 | 0.019103 | 0.0 | 3.88 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.17 Other | | 0.05769 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1155638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155638 -516.50672 -516.50672 3.2878271 6.2532471 -286.68237 290.29261 -516.50672 0 1155700 -516.50712 -516.50712 -31.185187 -5.8290158 -24.174383 -63.552162 -516.50712 0 1155800 -516.50716 -516.50716 2.7048163 1.9320414 1.6274941 4.5549134 -516.50716 0 1155900 -516.50716 -516.50716 -0.017716284 -0.0071884422 -0.020844539 -0.02511587 -516.50716 0 1156000 -516.50716 -516.50716 -0.00057435999 -0.00054807787 -0.00055736923 -0.00061763288 -516.50716 0 1156036 -516.50716 -516.50716 -4.2524598e-06 -4.39315e-06 -3.5712834e-07 -8.0071011e-06 -516.50716 0 Loop time of 0.209533 on 1 procs for 398 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 = -516.506716064 -516.507157208 -516.507157208 Force two-norm initial, final = 0.332791 1.44326e-07 Force max component initial, final = 0.230704 4.03948e-08 Final line search alpha, max atom move = 1 4.03948e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16505 | 0.16505 | 0.16505 | 0.0 | 78.77 Neigh | 0.012795 | 0.012795 | 0.012795 | 0.0 | 6.11 Comm | 0.0081382 | 0.0081382 | 0.0081382 | 0.0 | 3.88 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.04 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.15 Other | | 0.02315 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156036 -516.51889 -516.51889 20.097939 36.309467 -131.40409 155.38844 -516.51889 0 1156100 -516.519 -516.519 -2.6381495 -0.34188868 -3.1903889 -4.3821711 -516.519 0 1156200 -516.519 -516.519 -0.03847967 0.31166266 -0.98227897 0.5551773 -516.519 0 1156300 -516.519 -516.519 -0.002855722 0.007318488 -0.0045250938 -0.01136056 -516.519 0 1156400 -516.519 -516.519 -0.00032607286 -0.00042267116 -0.0001434658 -0.0004120816 -516.519 0 1156455 -516.519 -516.519 3.861427e-05 4.4595249e-06 9.8742056e-05 1.2641228e-05 -516.519 0 Loop time of 0.211683 on 1 procs for 419 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.51888888 -516.519002873 -516.519002873 Force two-norm initial, final = 0.169092 7.97203e-08 Force max component initial, final = 0.123503 7.8487e-08 Final line search alpha, max atom move = 1 7.8487e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17118 | 0.17118 | 0.17118 | 0.0 | 80.86 Neigh | 0.0086331 | 0.0086331 | 0.0086331 | 0.0 | 4.08 Comm | 0.0078344 | 0.0078344 | 0.0078344 | 0.0 | 3.70 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.04 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.16 Other | | 0.02363 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1156455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156455 -516.52326 -516.52326 9.1531962 17.937909 -27.42219 36.943869 -516.52326 0 1156500 -516.52327 -516.52327 -0.41353348 -0.99755419 0.25008112 -0.49312738 -516.52327 0 1156600 -516.52327 -516.52327 -0.058924227 -0.1059006 0.24708883 -0.31796092 -516.52327 0 1156700 -516.52327 -516.52327 0.0063111732 0.010350988 0.005723238 0.0028592935 -516.52327 0 1156800 -516.52327 -516.52327 5.4312666e-05 0.00034683584 -0.00032131919 0.00013742135 -516.52327 0 1156900 -516.52327 -516.52327 4.6189125e-08 3.1538254e-08 5.8854676e-08 4.8174446e-08 -516.52327 0 1156927 -516.52327 -516.52327 -2.7267931e-08 -4.6105503e-08 -7.8537412e-09 -2.7844547e-08 -516.52327 0 Loop time of 0.258234 on 1 procs for 472 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.523261939 -516.52326799 -516.52326799 Force two-norm initial, final = 0.0403843 4.68742e-11 Force max component initial, final = 0.0293644 3.66466e-11 Final line search alpha, max atom move = 1 3.66466e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21021 | 0.21021 | 0.21021 | 0.0 | 81.40 Neigh | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.56 Comm | 0.0082519 | 0.0082519 | 0.0082519 | 0.0 | 3.20 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.16 Other | | 0.03783 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156927 -516.51517 -516.51517 -14.354549 -27.725829 57.195686 -72.533505 -516.51517 0 1157000 -516.5152 -516.5152 -1.2112229 -2.0648793 -0.95079427 -0.61799525 -516.5152 0 1157100 -516.5152 -516.5152 -0.47961082 -1.297468 -0.75009396 0.60872953 -516.5152 0 1157200 -516.5152 -516.5152 0.17100561 0.20019729 0.031085271 0.28173426 -516.5152 0 1157300 -516.5152 -516.5152 0.002870705 -0.028247236 -0.013799955 0.050659306 -516.5152 0 1157345 -516.5152 -516.5152 0.0050870869 0.020486171 0.0076807748 -0.012905685 -516.5152 0 Loop time of 0.196454 on 1 procs for 418 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.515174577 -516.515200604 -516.515200604 Force two-norm initial, final = 0.0789012 2.09415e-05 Force max component initial, final = 0.0576531 1.62831e-05 Final line search alpha, max atom move = 1 1.62831e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1647 | 0.1647 | 0.1647 | 0.0 | 83.84 Neigh | 0.0028989 | 0.0028989 | 0.0028989 | 0.0 | 1.48 Comm | 0.0068009 | 0.0068009 | 0.0068009 | 0.0 | 3.46 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.17 Other | | 0.02165 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1157345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157345 -516.50282 -516.50282 -0.78847058 -9.1773214 180.81821 -174.0063 -516.50282 0 1157400 -516.50298 -516.50298 -13.891097 -34.327041 7.8543522 -15.200601 -516.50298 0 1157500 -516.50299 -516.50299 0.17074114 0.95386247 0.029693589 -0.47133265 -516.50299 0 1157600 -516.50299 -516.50299 -0.34369102 0.15834764 0.41105681 -1.6004775 -516.50299 0 1157700 -516.50299 -516.50299 0.22195031 0.36276622 0.052573187 0.25051152 -516.50299 0 1157800 -516.50299 -516.50299 -0.017335567 -0.012704302 -0.01917247 -0.02012993 -516.50299 0 1157900 -516.50299 -516.50299 -1.9722078e-05 -2.5854403e-05 -2.1382842e-05 -1.192899e-05 -516.50299 0 1158000 -516.50299 -516.50299 -3.2495107e-08 5.1062514e-07 -5.5873977e-07 -4.9370691e-08 -516.50299 0 1158073 -516.50299 -516.50299 6.9404828e-09 1.5706419e-08 -3.9909292e-09 9.1059591e-09 -516.50299 0 Loop time of 0.387521 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 = -516.502823372 -516.502990892 -516.502990892 Force two-norm initial, final = 0.204581 1.59631e-11 Force max component initial, final = 0.143719 1.24834e-11 Final line search alpha, max atom move = 1 1.24834e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31539 | 0.31539 | 0.31539 | 0.0 | 81.39 Neigh | 0.011858 | 0.011858 | 0.011858 | 0.0 | 3.06 Comm | 0.014667 | 0.014667 | 0.014667 | 0.0 | 3.78 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.16 Other | | 0.04486 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 1158073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158073 -516.49476 -516.49476 15.732438 28.633068 330.62287 -312.05863 -516.49476 0 1158100 -516.49527 -516.49527 15.044139 0.42858601 39.554981 5.1488481 -516.49527 0 1158200 -516.49536 -516.49536 -2.7041265 -2.4136463 -5.1981302 -0.50060303 -516.49536 0 1158300 -516.49536 -516.49536 0.12907815 0.22105905 0.41877505 -0.25259966 -516.49536 0 1158400 -516.49536 -516.49536 -0.0012355904 0.023124185 -0.057722044 0.030891088 -516.49536 0 1158500 -516.49536 -516.49536 -0.0015167799 -0.0015850485 -0.0016377718 -0.0013275193 -516.49536 0 1158581 -516.49536 -516.49536 -5.5124444e-05 -5.8451896e-05 -6.1347049e-05 -4.5574387e-05 -516.49536 0 Loop time of 0.264386 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.494758844 -516.495360802 -516.495360802 Force two-norm initial, final = 0.370853 7.72131e-08 Force max component initial, final = 0.262773 4.87471e-08 Final line search alpha, max atom move = 1 4.87471e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2106 | 0.2106 | 0.2106 | 0.0 | 79.65 Neigh | 0.014063 | 0.014063 | 0.014063 | 0.0 | 5.32 Comm | 0.010179 | 0.010179 | 0.010179 | 0.0 | 3.85 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.15 Other | | 0.02905 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1158581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158581 -516.49949 -516.49949 -26.65348 60.090477 386.31538 -526.3663 -516.49949 0 1158600 -516.50091 -516.50091 -25.625474 -19.963596 -16.624574 -40.288252 -516.50091 0 1158700 -516.50144 -516.50144 -28.795461 -34.398037 -42.862491 -9.125856 -516.50144 0 1158800 -516.50145 -516.50145 -0.039980062 0.001021738 -0.096692788 -0.024269137 -516.50145 0 1158900 -516.50145 -516.50145 0.47471231 0.60696668 0.22370975 0.5934605 -516.50145 0 1159000 -516.50145 -516.50145 -1.985421e-05 0.0016186947 0.0010883894 -0.0027666468 -516.50145 0 1159100 -516.50145 -516.50145 -1.1077744e-05 -6.9944461e-06 -6.9688684e-06 -1.9269919e-05 -516.50145 0 1159200 -516.50145 -516.50145 -2.8454319e-07 -3.0815807e-07 -5.3973131e-07 -5.7401785e-09 -516.50145 0 1159300 -516.50145 -516.50145 5.9677969e-09 6.2017731e-10 4.9175887e-08 -3.1892674e-08 -516.50145 0 1159304 -516.50145 -516.50145 -1.9636925e-08 -2.425429e-08 -7.0064932e-09 -2.7649993e-08 -516.50145 0 Loop time of 0.38757 on 1 procs for 723 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 = -516.499485139 -516.501448644 -516.501448644 Force two-norm initial, final = 0.538275 3.01933e-11 Force max component initial, final = 0.418298 2.19746e-11 Final line search alpha, max atom move = 1 2.19746e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30769 | 0.30769 | 0.30769 | 0.0 | 79.39 Neigh | 0.02068 | 0.02068 | 0.02068 | 0.0 | 5.34 Comm | 0.015023 | 0.015023 | 0.015023 | 0.0 | 3.88 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.03 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.15 Other | | 0.04348 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159304 -516.52776 -516.52776 -88.34625 103.50897 359.55481 -728.10253 -516.52776 0 1159400 -516.53106 -516.53106 15.75646 71.323936 -57.89635 33.841795 -516.53106 0 1159500 -516.53115 -516.53115 -5.0053455 -3.423906 -11.847141 0.2550106 -516.53115 0 1159600 -516.53115 -516.53115 -1.8591433 -2.4500741 -2.3702081 -0.75714776 -516.53115 0 1159700 -516.53115 -516.53115 1.2941765 0.97991274 1.0666672 1.8359495 -516.53115 0 1159800 -516.53115 -516.53115 0.13603508 0.062499793 0.46124667 -0.11564123 -516.53115 0 1159900 -516.53115 -516.53115 0.053287332 0.066943789 0.11363673 -0.020718524 -516.53115 0 1160000 -516.53115 -516.53115 0.0023058047 0.0034798421 0.0030584314 0.00037914069 -516.53115 0 1160100 -516.53115 -516.53115 -0.00015133756 0.00017866543 -9.5554278e-07 -0.00063172256 -516.53115 0 1160200 -516.53115 -516.53115 -2.1829368e-06 -2.9261294e-05 2.5400205e-05 -2.6877214e-06 -516.53115 0 1160300 -516.53115 -516.53115 -5.8186664e-08 -7.4154819e-08 1.2583468e-08 -1.1298864e-07 -516.53115 0 1160350 -516.53115 -516.53115 -5.0127918e-08 -4.9917266e-08 -9.4429694e-08 -6.0367944e-09 -516.53115 0 Loop time of 0.558387 on 1 procs for 1046 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.527758381 -516.531149128 -516.531149128 Force two-norm initial, final = 0.677814 8.70817e-11 Force max component initial, final = 0.578453 7.49907e-11 Final line search alpha, max atom move = 1 7.49907e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45386 | 0.45386 | 0.45386 | 0.0 | 81.28 Neigh | 0.018642 | 0.018642 | 0.018642 | 0.0 | 3.34 Comm | 0.020511 | 0.020511 | 0.020511 | 0.0 | 3.67 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.17 Other | | 0.06424 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1160350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160350 -516.57634 -516.57634 62.142074 364.38765 335.93939 -513.90081 -516.57634 0 1160400 -516.57781 -516.57781 -0.10841072 28.460695 -27.993448 -0.7924791 -516.57781 0 1160500 -516.57786 -516.57786 -4.0534471 -2.7045969 -8.8303124 -0.62543216 -516.57786 0 1160600 -516.57786 -516.57786 0.11866085 -0.39033573 0.30309665 0.44322162 -516.57786 0 1160700 -516.57786 -516.57786 -0.15236213 -0.13629614 -0.043730844 -0.27705941 -516.57786 0 1160800 -516.57786 -516.57786 0.0010994618 -0.038130688 0.01303609 0.028392983 -516.57786 0 1160900 -516.57786 -516.57786 6.2797424e-05 -3.8975099e-05 0.0011871674 -0.00095979999 -516.57786 0 1160960 -516.57786 -516.57786 -6.7990699e-06 1.346786e-05 -1.6587249e-05 -1.7277821e-05 -516.57786 0 Loop time of 0.329389 on 1 procs for 610 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.576344196 -516.577862476 -516.577862476 Force two-norm initial, final = 0.584408 2.23969e-08 Force max component initial, final = 0.408139 1.3724e-08 Final line search alpha, max atom move = 1 1.3724e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25935 | 0.25935 | 0.25935 | 0.0 | 78.74 Neigh | 0.020133 | 0.020133 | 0.020133 | 0.0 | 6.11 Comm | 0.01271 | 0.01271 | 0.01271 | 0.0 | 3.86 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.16 Other | | 0.03659 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1160960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160960 -516.62957 -516.62957 177.506 539.89461 309.07884 -316.45544 -516.62957 0 1161000 -516.63011 -516.63011 -11.436276 -22.367157 -19.257522 7.3158511 -516.63011 0 1161100 -516.63015 -516.63015 -0.45074458 -0.63154336 -1.0644529 0.34376254 -516.63015 0 1161113 -516.63015 -516.63015 1.0974768 -1.6466648 3.2008967 1.7381984 -516.63015 0 Loop time of 0.088923 on 1 procs for 153 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.629569892 -516.630147029 -516.630147029 Force two-norm initial, final = 0.561595 0.00320092 Force max component initial, final = 0.428734 0.00254184 Final line search alpha, max atom move = 0.000976562 2.48226e-06 Iterations, force evaluations = 153 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063721 | 0.063721 | 0.063721 | 0.0 | 71.66 Neigh | 0.012478 | 0.012478 | 0.012478 | 0.0 | 14.03 Comm | 0.0037429 | 0.0037429 | 0.0037429 | 0.0 | 4.21 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.04 Modify | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.15 Other | | 0.008812 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1161113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161113 -516.67853 -516.67853 312.15234 749.94432 282.62144 -96.108738 -516.67853 0 1161200 -516.67865 -516.67865 -0.43336033 -2.6541217 -0.77714533 2.1311861 -516.67865 0 1161300 -516.67865 -516.67865 0.25470022 0.047112306 0.3655893 0.35139905 -516.67865 0 1161400 -516.67865 -516.67865 0.16428578 0.15416426 0.14396047 0.19473259 -516.67865 0 1161500 -516.67865 -516.67865 0.0011252761 0.0025691728 -0.00094566728 0.0017523227 -516.67865 0 1161600 -516.67865 -516.67865 4.815332e-07 -2.2303541e-05 2.0566907e-05 3.1812331e-06 -516.67865 0 1161699 -516.67865 -516.67865 1.9749428e-08 1.5091907e-08 6.9404895e-09 3.7215888e-08 -516.67865 0 Loop time of 0.295124 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 = -516.678528063 -516.678654314 -516.678654314 Force two-norm initial, final = 0.641724 3.27931e-11 Force max component initial, final = 0.595549 2.95615e-11 Final line search alpha, max atom move = 1 2.95615e-11 Iterations, force evaluations = 586 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24731 | 0.24731 | 0.24731 | 0.0 | 83.80 Neigh | 0.0028043 | 0.0028043 | 0.0028043 | 0.0 | 0.95 Comm | 0.010481 | 0.010481 | 0.010481 | 0.0 | 3.55 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.18 Other | | 0.03393 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1161699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161699 -516.71255 -516.71255 436.90317 932.26483 246.21861 132.22608 -516.71255 0 1161700 -516.71264 -516.71264 -154.73122 64.743939 -264.86974 -264.06787 -516.71264 0 1161800 -516.71272 -516.71272 -0.12701082 -0.36048086 -0.18870068 0.16814907 -516.71272 0 1161900 -516.71272 -516.71272 0.098748627 0.1108076 0.168973 0.016465286 -516.71272 0 1162000 -516.71272 -516.71272 0.0014127999 0.0046985709 -0.00089700704 0.00043683589 -516.71272 0 1162100 -516.71272 -516.71272 0.0014604751 0.0052748179 -0.0024993602 0.0016059676 -516.71272 0 1162200 -516.71272 -516.71272 6.7661655e-05 6.2991348e-05 9.2761523e-05 4.7232095e-05 -516.71272 0 1162300 -516.71272 -516.71272 8.8104782e-07 1.6896317e-06 -4.1500382e-07 1.3685156e-06 -516.71272 0 1162342 -516.71272 -516.71272 -3.2994038e-09 -1.1262701e-08 9.6005116e-09 -8.2360223e-09 -516.71272 0 Loop time of 0.293096 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 = -516.712548183 -516.712723627 -516.712723627 Force two-norm initial, final = 0.773738 1.82684e-11 Force max component initial, final = 0.740444 8.94489e-12 Final line search alpha, max atom move = 1 8.94489e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24206 | 0.24206 | 0.24206 | 0.0 | 82.59 Neigh | 0.004988 | 0.004988 | 0.004988 | 0.0 | 1.70 Comm | 0.010906 | 0.010906 | 0.010906 | 0.0 | 3.72 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.17 Other | | 0.03454 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162342 -516.72876 -516.72876 348.41474 668.0967 178.28577 198.86174 -516.72876 0 1162400 -516.72898 -516.72898 0.98026928 0.84914803 2.1406874 -0.049027589 -516.72898 0 1162500 -516.72899 -516.72899 -0.25656167 -0.15161345 -0.44467317 -0.17339838 -516.72899 0 1162600 -516.72899 -516.72899 -0.09951364 -0.11168222 -0.044845006 -0.14201369 -516.72899 0 1162700 -516.72899 -516.72899 -0.0093309037 -0.0019051996 -0.01429157 -0.011795942 -516.72899 0 1162800 -516.72899 -516.72899 -0.0025332242 -0.0045487973 -0.0025842209 -0.00046665443 -516.72899 0 1162900 -516.72899 -516.72899 -0.00022353532 3.1974251e-05 -0.0005024646 -0.0002001156 -516.72899 0 1163000 -516.72899 -516.72899 -1.3953137e-05 -4.0804472e-05 -5.0956285e-05 4.9901346e-05 -516.72899 0 1163100 -516.72899 -516.72899 -7.7909747e-07 3.1762785e-07 8.6298044e-07 -3.5179007e-06 -516.72899 0 1163137 -516.72899 -516.72899 2.3645288e-09 3.2156289e-10 5.1635105e-09 1.608513e-09 -516.72899 0 Loop time of 0.350322 on 1 procs for 795 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 = -516.728761759 -516.728989248 -516.728989248 Force two-norm initial, final = 0.574312 7.44778e-12 Force max component initial, final = 0.530764 4.10302e-12 Final line search alpha, max atom move = 1 4.10302e-12 Iterations, force evaluations = 795 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28363 | 0.28363 | 0.28363 | 0.0 | 80.96 Neigh | 0.0083394 | 0.0083394 | 0.0083394 | 0.0 | 2.38 Comm | 0.014167 | 0.014167 | 0.014167 | 0.0 | 4.04 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.04 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.18 Other | | 0.04343 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1163137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163137 -516.72948 -516.72948 267.24172 461.33386 93.56917 246.82211 -516.72948 0 1163200 -516.7298 -516.7298 -14.725057 -26.353443 -3.6767372 -14.144991 -516.7298 0 1163300 -516.72981 -516.72981 -0.30042736 -0.32253325 0.26586255 -0.84461138 -516.72981 0 1163400 -516.72981 -516.72981 -0.64593361 0.21005282 -0.67517153 -1.4726821 -516.72981 0 1163500 -516.72981 -516.72981 0.013540836 0.072396278 -0.080348843 0.048575073 -516.72981 0 1163600 -516.72981 -516.72981 4.9099577e-05 9.0523358e-05 0.00010142731 -4.465194e-05 -516.72981 0 1163700 -516.72981 -516.72981 2.000897e-09 -4.5483927e-09 -8.2781237e-09 1.8829207e-08 -516.72981 0 1163729 -516.72981 -516.72981 2.1346431e-08 1.9963267e-08 1.3482533e-08 3.0593494e-08 -516.72981 0 Loop time of 0.261654 on 1 procs for 592 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 = -516.729482433 -516.729808102 -516.729808102 Force two-norm initial, final = 0.428421 3.86865e-11 Force max component initial, final = 0.366582 2.43133e-11 Final line search alpha, max atom move = 1 2.43133e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20515 | 0.20515 | 0.20515 | 0.0 | 78.41 Neigh | 0.011123 | 0.011123 | 0.011123 | 0.0 | 4.25 Comm | 0.011194 | 0.011194 | 0.011194 | 0.0 | 4.28 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.04 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.17 Other | | 0.03365 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 1163729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163729 -516.72326 -516.72326 231.06395 358.91362 45.60264 288.67559 -516.72326 0 1163800 -516.72369 -516.72369 9.0279025 -26.567608 25.795583 27.855733 -516.72369 0 1163900 -516.7237 -516.7237 0.2922037 0.45018635 0.71578088 -0.28935612 -516.7237 0 1164000 -516.7237 -516.7237 0.0079227663 0.27678885 0.23945541 -0.49247596 -516.7237 0 1164100 -516.7237 -516.7237 -0.02194163 -0.01749474 -0.022198817 -0.026131334 -516.7237 0 1164200 -516.7237 -516.7237 -1.8167456e-07 -3.8084312e-06 -1.4358339e-05 1.7621747e-05 -516.7237 0 1164287 -516.7237 -516.7237 1.6188183e-08 -7.4513243e-09 -1.8368456e-08 7.438433e-08 -516.7237 0 Loop time of 0.26133 on 1 procs for 558 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.723257763 -516.72370208 -516.72370208 Force two-norm initial, final = 0.377535 1.58011e-10 Force max component initial, final = 0.285251 5.91237e-11 Final line search alpha, max atom move = 1 5.91237e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19792 | 0.19792 | 0.19792 | 0.0 | 75.74 Neigh | 0.010374 | 0.010374 | 0.010374 | 0.0 | 3.97 Comm | 0.010333 | 0.010333 | 0.010333 | 0.0 | 3.95 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.17 Other | | 0.04216 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1164287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164287 -516.71305 -516.71305 67.357014 16.150969 -26.606227 212.5263 -516.71305 0 1164300 -516.71325 -516.71325 -12.495945 -23.325376 -8.9056282 -5.2568318 -516.71325 0 1164400 -516.7133 -516.7133 0.3928163 -0.68076661 0.7028888 1.1563267 -516.7133 0 1164500 -516.7133 -516.7133 -0.19528686 -0.83278438 0.23749331 0.0094304973 -516.7133 0 1164600 -516.7133 -516.7133 -0.095525005 -0.091889682 -0.081525957 -0.11315938 -516.7133 0 1164700 -516.7133 -516.7133 -0.010515709 -0.011526303 -0.027399105 0.0073782793 -516.7133 0 1164800 -516.7133 -516.7133 -3.9371351e-05 5.0486312e-06 -0.00010014602 -2.3016664e-05 -516.7133 0 1164900 -516.7133 -516.7133 -6.5513429e-07 -1.1235382e-06 2.9100606e-07 -1.1328707e-06 -516.7133 0 1165000 -516.7133 -516.7133 9.5289263e-09 8.806616e-08 -4.7741598e-08 -1.1737783e-08 -516.7133 0 1165011 -516.7133 -516.7133 -5.4423398e-08 -6.0627071e-08 -4.9532613e-08 -5.3110511e-08 -516.7133 0 Loop time of 0.327861 on 1 procs for 724 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.713053459 -516.713304002 -516.713304002 Force two-norm initial, final = 0.182903 8.69218e-11 Force max component initial, final = 0.168938 4.81965e-11 Final line search alpha, max atom move = 1 4.81965e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24877 | 0.24877 | 0.24877 | 0.0 | 75.88 Neigh | 0.024471 | 0.024471 | 0.024471 | 0.0 | 7.46 Comm | 0.013467 | 0.013467 | 0.013467 | 0.0 | 4.11 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.04 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.18 Other | | 0.04045 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1165011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165011 -516.69545 -516.69545 -105.76567 -343.96124 -113.90351 140.56775 -516.69545 0 1165100 -516.69558 -516.69558 3.2481097 0.19320565 9.6159898 -0.064866351 -516.69558 0 1165200 -516.69558 -516.69558 -0.0052533991 -0.029150428 -0.23355091 0.24694114 -516.69558 0 1165300 -516.69558 -516.69558 0.010706813 -0.0063195168 0.01970392 0.018736037 -516.69558 0 1165400 -516.69558 -516.69558 3.1067025e-05 -0.00017711878 -3.7791568e-05 0.00030811142 -516.69558 0 1165446 -516.69558 -516.69558 1.6051793e-06 1.9623237e-06 1.5965449e-06 1.2566692e-06 -516.69558 0 Loop time of 0.195349 on 1 procs for 435 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 = -516.695447109 -516.695583432 -516.695583432 Force two-norm initial, final = 0.312323 2.261e-09 Force max component initial, final = 0.273438 1.56012e-09 Final line search alpha, max atom move = 1 1.56012e-09 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15555 | 0.15555 | 0.15555 | 0.0 | 79.63 Neigh | 0.005497 | 0.005497 | 0.005497 | 0.0 | 2.81 Comm | 0.0081496 | 0.0081496 | 0.0081496 | 0.0 | 4.17 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.19 Other | | 0.02571 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1165446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165446 -516.66832 -516.66832 -277.29181 -683.09458 -244.02255 95.241681 -516.66832 0 1165500 -516.66843 -516.66843 -0.91473654 6.0462209 2.080353 -10.870784 -516.66843 0 1165600 -516.66843 -516.66843 0.56441468 0.5424635 0.88292847 0.26785207 -516.66843 0 1165700 -516.66843 -516.66843 0.071974614 -0.13319348 0.61451576 -0.26539843 -516.66843 0 1165800 -516.66843 -516.66843 -0.0027203754 0.012843617 -0.016293047 -0.0047116961 -516.66843 0 1165866 -516.66843 -516.66843 0.0012583949 -0.0091854635 0.0020085051 0.010952143 -516.66843 0 Loop time of 0.204014 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.668316641 -516.668434618 -516.668434618 Force two-norm initial, final = 0.582404 1.20196e-05 Force max component initial, final = 0.543022 8.7043e-06 Final line search alpha, max atom move = 1 8.7043e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16752 | 0.16752 | 0.16752 | 0.0 | 82.11 Neigh | 0.0028841 | 0.0028841 | 0.0028841 | 0.0 | 1.41 Comm | 0.0084658 | 0.0084658 | 0.0084658 | 0.0 | 4.15 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.16 Other | | 0.02475 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165866 -516.62901 -516.62901 -434.95414 -999.3652 -368.78826 63.291052 -516.62901 0 1165900 -516.62916 -516.62916 1.5670294 6.133428 0.5170593 -1.9493991 -516.62916 0 1166000 -516.62916 -516.62916 0.074487384 0.14755869 -0.013061093 0.088964557 -516.62916 0 1166100 -516.62916 -516.62916 0.043503376 -0.057205533 0.077882194 0.10983347 -516.62916 0 1166200 -516.62916 -516.62916 0.036727799 0.091026453 -0.05517262 0.074329565 -516.62916 0 1166224 -516.62916 -516.62916 0.039614235 0.032139725 0.13296036 -0.046257383 -516.62916 0 Loop time of 0.211473 on 1 procs for 358 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.629006837 -516.629161978 -516.629161978 Force two-norm initial, final = 0.848421 0.000115638 Force max component initial, final = 0.794335 0.00010566 Final line search alpha, max atom move = 1 0.00010566 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17444 | 0.17444 | 0.17444 | 0.0 | 82.49 Neigh | 0.002836 | 0.002836 | 0.002836 | 0.0 | 1.34 Comm | 0.0078208 | 0.0078208 | 0.0078208 | 0.0 | 3.70 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.18 Other | | 0.02592 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1166224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166224 -516.579 -516.579 -358.35734 -903.11281 -415.52024 243.56103 -516.579 0 1166300 -516.57941 -516.57941 -6.0296562 -6.6980457 -7.7280866 -3.6628362 -516.57941 0 1166400 -516.57941 -516.57941 -0.12494617 -0.13212094 0.13200017 -0.37471773 -516.57941 0 1166500 -516.57941 -516.57941 -0.0098718053 -0.0071876379 -0.00019804424 -0.022229734 -516.57941 0 1166600 -516.57941 -516.57941 -0.00080141923 -0.00023479285 -0.00070112783 -0.001468337 -516.57941 0 1166700 -516.57941 -516.57941 -1.1685951e-05 -1.1617223e-05 -8.9760557e-06 -1.4464573e-05 -516.57941 0 1166715 -516.57941 -516.57941 6.0597275e-06 5.0554319e-06 -2.4042728e-05 3.7166479e-05 -516.57941 0 Loop time of 0.249549 on 1 procs for 491 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.579002355 -516.579409833 -516.579409833 Force two-norm initial, final = 0.816056 3.54972e-08 Force max component initial, final = 0.71767 2.95251e-08 Final line search alpha, max atom move = 1 2.95251e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20322 | 0.20322 | 0.20322 | 0.0 | 81.43 Neigh | 0.0088041 | 0.0088041 | 0.0088041 | 0.0 | 3.53 Comm | 0.0091066 | 0.0091066 | 0.0091066 | 0.0 | 3.65 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.17 Other | | 0.02791 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 1166715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166715 -516.53 -516.53 -194.83138 -640.6207 -430.09458 486.22113 -516.53 0 1166800 -516.53125 -516.53125 -33.129535 -44.196209 -32.381059 -22.811338 -516.53125 0 1166900 -516.53128 -516.53128 0.14020283 0.46960585 0.41199147 -0.46098885 -516.53128 0 1167000 -516.53128 -516.53128 -0.039412989 0.06241428 -0.088459703 -0.092193546 -516.53128 0 1167100 -516.53128 -516.53128 0.02394831 0.054040264 0.052331696 -0.03452703 -516.53128 0 1167200 -516.53128 -516.53128 1.8533696e-05 0.0013690748 0.0010665645 -0.0023800382 -516.53128 0 1167300 -516.53128 -516.53128 -1.4210479e-05 -4.4651426e-05 -3.0233514e-05 3.2253503e-05 -516.53128 0 1167369 -516.53128 -516.53128 -5.3842371e-08 -2.6697158e-07 -4.9234675e-07 5.9779122e-07 -516.53128 0 Loop time of 0.376362 on 1 procs for 654 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 = -516.529996705 -516.531275443 -516.531275443 Force two-norm initial, final = 0.735895 2.07789e-09 Force max component initial, final = 0.509008 4.74855e-10 Final line search alpha, max atom move = 1 4.74855e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29552 | 0.29552 | 0.29552 | 0.0 | 78.52 Neigh | 0.022267 | 0.022267 | 0.022267 | 0.0 | 5.92 Comm | 0.014783 | 0.014783 | 0.014783 | 0.0 | 3.93 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.16 Other | | 0.04307 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1167369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167369 -516.49398 -516.49398 -78.887759 -455.08506 -448.01273 666.43451 -516.49398 0 1167400 -516.49612 -516.49612 29.000197 0.30565416 -5.3259823 92.020919 -516.49612 0 1167500 -516.49648 -516.49648 -30.428799 -38.182081 -2.0042233 -51.100093 -516.49648 0 1167600 -516.49648 -516.49648 -0.51001408 0.015564163 -0.70338586 -0.84222054 -516.49648 0 1167700 -516.49649 -516.49649 0.047352825 -0.02720305 0.082411586 0.086849938 -516.49649 0 1167800 -516.49649 -516.49649 -0.00071485809 -0.00081002235 -0.00071018342 -0.00062436851 -516.49649 0 1167900 -516.49649 -516.49649 -3.3043302e-05 -4.6974752e-05 -1.9238898e-05 -3.2916257e-05 -516.49649 0 1168000 -516.49649 -516.49649 -1.1361353e-06 1.3276716e-06 8.8215253e-07 -5.61823e-06 -516.49649 0 1168100 -516.49649 -516.49649 -2.3191124e-08 1.7674172e-07 5.0224309e-08 -2.965394e-07 -516.49649 0 1168200 -516.49649 -516.49649 3.5293746e-09 3.4795641e-09 -7.1704747e-11 7.1802644e-09 -516.49649 0 1168221 -516.49649 -516.49649 -5.0086328e-09 -1.3430373e-08 -7.5324436e-09 5.9369184e-09 -516.49649 0 Loop time of 0.509454 on 1 procs for 852 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.493976418 -516.496485185 -516.496485185 Force two-norm initial, final = 0.753512 1.40789e-11 Force max component initial, final = 0.529535 1.06745e-11 Final line search alpha, max atom move = 1 1.06745e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40176 | 0.40176 | 0.40176 | 0.0 | 78.86 Neigh | 0.027479 | 0.027479 | 0.027479 | 0.0 | 5.39 Comm | 0.020016 | 0.020016 | 0.020016 | 0.0 | 3.93 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.17 Other | | 0.05918 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1168221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168221 -516.48143 -516.48143 -2.17699 -275.79481 -403.82312 673.08696 -516.48143 0 1168300 -516.48367 -516.48367 -14.595903 7.3888394 -26.660116 -24.516433 -516.48367 0 1168400 -516.48375 -516.48375 0.20465126 0.33731604 0.14342672 0.13321102 -516.48375 0 1168500 -516.48376 -516.48376 -0.033802165 -0.040470285 2.1213281 -2.1822643 -516.48376 0 1168600 -516.48376 -516.48376 -0.016647641 -0.029945087 -0.042418932 0.022421096 -516.48376 0 1168700 -516.48376 -516.48376 0.0012109365 0.0012831861 0.0012333071 0.0011163164 -516.48376 0 1168800 -516.48376 -516.48376 2.2163559e-06 4.733208e-05 3.1571385e-07 -4.0998726e-05 -516.48376 0 1168900 -516.48376 -516.48376 -1.7722337e-08 -1.1125629e-07 -1.2199651e-09 5.9309245e-08 -516.48376 0 1168992 -516.48376 -516.48376 -2.1955091e-09 1.5247394e-09 -1.5018664e-09 -6.6094002e-09 -516.48376 0 Loop time of 0.459923 on 1 procs for 771 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 = -516.481428094 -516.48375525 -516.48375525 Force two-norm initial, final = 0.683402 5.98902e-12 Force max component initial, final = 0.534923 5.25194e-12 Final line search alpha, max atom move = 1 5.25194e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3632 | 0.3632 | 0.3632 | 0.0 | 78.97 Neigh | 0.023692 | 0.023692 | 0.023692 | 0.0 | 5.15 Comm | 0.018326 | 0.018326 | 0.018326 | 0.0 | 3.98 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.16 Other | | 0.05381 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1168992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168992 -516.48754 -516.48754 -3.5445761 -189.13921 -278.9733 457.47879 -516.48754 0 1169000 -516.48819 -516.48819 -59.422399 -168.47244 115.33018 -125.12494 -516.48819 0 1169100 -516.4885 -516.4885 0.4809743 -1.9220374 3.7422726 -0.37731234 -516.4885 0 1169200 -516.48851 -516.48851 -0.7418731 -3.4392195 0.191054 1.0225462 -516.48851 0 1169300 -516.48851 -516.48851 0.098329087 0.10585073 0.045181424 0.14395511 -516.48851 0 1169400 -516.48851 -516.48851 0.053895803 0.0070949275 0.033744005 0.12084848 -516.48851 0 1169500 -516.48851 -516.48851 0.0029704968 -0.010485988 0.009982654 0.009414824 -516.48851 0 1169600 -516.48851 -516.48851 0.0017409022 -0.0011045308 0.001642691 0.0046845464 -516.48851 0 1169700 -516.48851 -516.48851 3.371046e-06 -6.4778827e-05 -5.1776191e-05 0.00012666816 -516.48851 0 1169800 -516.48851 -516.48851 6.1912329e-08 5.9957586e-08 5.9840339e-08 6.5939061e-08 -516.48851 0 1169849 -516.48851 -516.48851 2.4215907e-08 3.0688012e-08 1.5717158e-08 2.624255e-08 -516.48851 0 Loop time of 0.544252 on 1 procs for 857 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.487535593 -516.488510599 -516.488510599 Force two-norm initial, final = 0.466694 3.53259e-11 Force max component initial, final = 0.363647 2.43975e-11 Final line search alpha, max atom move = 1 2.43975e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4294 | 0.4294 | 0.4294 | 0.0 | 78.90 Neigh | 0.01727 | 0.01727 | 0.01727 | 0.0 | 3.17 Comm | 0.035554 | 0.035554 | 0.035554 | 0.0 | 6.53 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.15 Other | | 0.06109 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1169849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169849 -516.50247 -516.50247 -34.223353 -145.28479 -202.56011 245.17484 -516.50247 0 1169900 -516.50272 -516.50272 -5.1559435 -3.3690289 4.1337025 -16.232504 -516.50272 0 1170000 -516.50273 -516.50273 -0.21134051 -1.0334687 0.82959453 -0.43014735 -516.50273 0 1170100 -516.50273 -516.50273 0.52108437 1.0629837 0.19379367 0.30647576 -516.50273 0 1170200 -516.50273 -516.50273 0.035623878 0.08427346 0.040576764 -0.017978592 -516.50273 0 1170300 -516.50273 -516.50273 0.0039822418 -0.0033672991 0.008731711 0.0065823136 -516.50273 0 1170400 -516.50273 -516.50273 6.1202775e-05 -8.6908722e-06 5.1427201e-05 0.000140872 -516.50273 0 1170500 -516.50273 -516.50273 1.2605114e-06 1.7029499e-06 4.8754171e-07 1.5910426e-06 -516.50273 0 1170581 -516.50273 -516.50273 -1.9138287e-08 -1.8555685e-08 -1.3362659e-08 -2.5496516e-08 -516.50273 0 Loop time of 0.412751 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.502471417 -516.502733013 -516.502733013 Force two-norm initial, final = 0.285166 3.28919e-11 Force max component initial, final = 0.19491 2.02677e-11 Final line search alpha, max atom move = 1 2.02677e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33748 | 0.33748 | 0.33748 | 0.0 | 81.76 Neigh | 0.0095921 | 0.0095921 | 0.0095921 | 0.0 | 2.32 Comm | 0.015171 | 0.015171 | 0.015171 | 0.0 | 3.68 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.17 Other | | 0.04969 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1170581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170581 -516.51839 -516.51839 -84.540632 -150.31143 -142.73312 39.422656 -516.51839 0 1170600 -516.5184 -516.5184 8.1822159 16.018063 0.92893155 7.5996527 -516.5184 0 1170700 -516.5184 -516.5184 0.087652363 0.018683665 0.15480431 0.089469111 -516.5184 0 1170800 -516.5184 -516.5184 0.017357273 0.01395491 0.010946986 0.027169923 -516.5184 0 1170900 -516.5184 -516.5184 0.00044896746 0.0053019925 -0.0026303158 -0.0013247743 -516.5184 0 1171000 -516.5184 -516.5184 1.0096522e-05 -5.6367566e-05 -1.9353348e-05 0.00010601048 -516.5184 0 1171076 -516.5184 -516.5184 2.757261e-07 9.2009804e-07 2.6473274e-06 -2.7402471e-06 -516.5184 0 Loop time of 0.275015 on 1 procs for 495 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 = -516.518389051 -516.518400647 -516.518400647 Force two-norm initial, final = 0.16817 3.88027e-09 Force max component initial, final = 0.119499 2.17837e-09 Final line search alpha, max atom move = 1 2.17837e-09 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22875 | 0.22875 | 0.22875 | 0.0 | 83.18 Neigh | 0.0014448 | 0.0014448 | 0.0014448 | 0.0 | 0.53 Comm | 0.0099282 | 0.0099282 | 0.0099282 | 0.0 | 3.61 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.03 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.17 Other | | 0.03433 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1171076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171076 -516.52769 -516.52769 -115.13091 -160.68358 -76.111615 -108.59754 -516.52769 0 1171100 -516.52773 -516.52773 -7.7419507 -16.342943 -3.3727017 -3.5102074 -516.52773 0 1171200 -516.52773 -516.52773 0.23610219 0.34326092 0.42362711 -0.058581476 -516.52773 0 1171300 -516.52773 -516.52773 0.0590083 0.182576 -0.076145682 0.070594577 -516.52773 0 1171400 -516.52773 -516.52773 0.005440717 0.00099559683 0.0097032295 0.0056233246 -516.52773 0 1171500 -516.52773 -516.52773 -9.0914767e-05 -0.00013810351 -0.00011869371 -1.594709e-05 -516.52773 0 1171565 -516.52773 -516.52773 5.690424e-06 9.701747e-06 8.6814483e-06 -1.3119233e-06 -516.52773 0 Loop time of 0.300585 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.527688918 -516.527730434 -516.527730434 Force two-norm initial, final = 0.167611 1.43313e-08 Force max component initial, final = 0.12774 7.71243e-09 Final line search alpha, max atom move = 1 7.71243e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24611 | 0.24611 | 0.24611 | 0.0 | 81.88 Neigh | 0.0039864 | 0.0039864 | 0.0039864 | 0.0 | 1.33 Comm | 0.011167 | 0.011167 | 0.011167 | 0.0 | 3.71 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.17 Other | | 0.03874 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1171565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171565 -516.52554 -516.52554 33.97915 46.376616 18.240173 37.320661 -516.52554 0 1171600 -516.52555 -516.52555 0.86442515 6.095387 -4.2024523 0.70034078 -516.52555 0 1171700 -516.52555 -516.52555 -0.12333608 0.069275779 -0.2844601 -0.15482392 -516.52555 0 1171800 -516.52555 -516.52555 0.0086296127 0.014157695 0.0025558097 0.0091753332 -516.52555 0 1171900 -516.52555 -516.52555 0.00048927564 0.00096003254 -0.00055760975 0.0010654041 -516.52555 0 1171917 -516.52555 -516.52555 0.00010187452 0.00012919827 7.5756414e-05 0.00010066887 -516.52555 0 Loop time of 0.189453 on 1 procs for 352 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 = -516.525544231 -516.525549103 -516.525549103 Force two-norm initial, final = 0.050298 1.92176e-07 Force max component initial, final = 0.0368657 1.02703e-07 Final line search alpha, max atom move = 1 1.02703e-07 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15701 | 0.15701 | 0.15701 | 0.0 | 82.87 Neigh | 0.0014424 | 0.0014424 | 0.0014424 | 0.0 | 0.76 Comm | 0.0069537 | 0.0069537 | 0.0069537 | 0.0 | 3.67 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.04 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.19 Other | | 0.0236 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1171917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171917 -516.51298 -516.51298 114.91746 168.06289 102.55605 74.133446 -516.51298 0 1172000 -516.51301 -516.51301 1.3849156 2.6412125 -1.1527571 2.6662913 -516.51301 0 1172100 -516.51301 -516.51301 1.2400013 2.3177098 1.4058337 -0.0035396335 -516.51301 0 1172200 -516.51301 -516.51301 0.58781004 1.23753 0.29634758 0.22955255 -516.51301 0 1172300 -516.51301 -516.51301 0.19051375 -0.030282957 -0.7246263 1.3264505 -516.51301 0 1172400 -516.51301 -516.51301 0.0056363554 -0.00077281262 0.0068956336 0.010786245 -516.51301 0 1172500 -516.51301 -516.51301 2.1620302e-05 0.0036730135 -0.0021028964 -0.0015052562 -516.51301 0 1172600 -516.51301 -516.51301 0.0012608041 0.00087956268 0.0018743656 0.0010284839 -516.51301 0 1172700 -516.51301 -516.51301 0.0002123818 0.00010965074 0.0003758841 0.00015161057 -516.51301 0 1172701 -516.51301 -516.51301 0.0012075399 0.0029891382 -0.0018507075 0.002484189 -516.51301 0 Loop time of 0.440722 on 1 procs for 784 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 = -516.512983802 -516.513006003 -516.513006003 Force two-norm initial, final = 0.168079 3.44241e-06 Force max component initial, final = 0.1336 2.37625e-06 Final line search alpha, max atom move = 1 2.37625e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36639 | 0.36639 | 0.36639 | 0.0 | 83.13 Neigh | 0.003525 | 0.003525 | 0.003525 | 0.0 | 0.80 Comm | 0.015999 | 0.015999 | 0.015999 | 0.0 | 3.63 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.04 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.17 Other | | 0.05389 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1172701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172701 -516.4969 -516.4969 71.019932 150.20597 165.26516 -102.41134 -516.4969 0 1172800 -516.49696 -516.49696 -2.3464318 -2.6201757 -1.8244102 -2.5947095 -516.49696 0 1172900 -516.49696 -516.49696 0.03362696 0.027983725 0.069147281 0.003749875 -516.49696 0 1173000 -516.49696 -516.49696 0.0072798117 0.0099908933 0.023642754 -0.011794212 -516.49696 0 1173030 -516.49696 -516.49696 -0.012605909 -0.011312836 -0.057417365 0.030912475 -516.49696 0 Loop time of 0.198054 on 1 procs for 329 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 = -516.496903882 -516.496957848 -516.496957848 Force two-norm initial, final = 0.19729 7.16661e-05 Force max component initial, final = 0.131385 4.56455e-05 Final line search alpha, max atom move = 1 4.56455e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15851 | 0.15851 | 0.15851 | 0.0 | 80.03 Neigh | 0.0077498 | 0.0077498 | 0.0077498 | 0.0 | 3.91 Comm | 0.007585 | 0.007585 | 0.007585 | 0.0 | 3.83 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.03 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.17 Other | | 0.02383 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1173030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173030 -516.48483 -516.48483 36.593916 174.38873 224.43717 -289.04415 -516.48483 0 1173100 -516.48523 -516.48523 6.2448357 -2.2686894 1.7267364 19.27646 -516.48523 0 1173200 -516.48525 -516.48525 0.21185351 0.91906924 -0.50436983 0.22086111 -516.48525 0 1173300 -516.48525 -516.48525 0.31903132 -1.2628641 1.4035103 0.81644774 -516.48525 0 1173400 -516.48525 -516.48525 -0.00074269639 -0.062328032 0.065286947 -0.0051870043 -516.48525 0 1173500 -516.48525 -516.48525 -7.8533448e-05 -0.00010248657 -6.256749e-05 -7.0546284e-05 -516.48525 0 1173600 -516.48525 -516.48525 -1.1083631e-06 -2.314614e-06 -1.8739844e-06 8.6350907e-07 -516.48525 0 1173664 -516.48525 -516.48525 -3.5080743e-08 -3.9280163e-08 -4.2758659e-08 -2.3203406e-08 -516.48525 0 Loop time of 0.371091 on 1 procs for 634 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.484829873 -516.485246851 -516.485246851 Force two-norm initial, final = 0.33082 6.87998e-11 Force max component initial, final = 0.229792 3.39896e-11 Final line search alpha, max atom move = 1 3.39896e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30258 | 0.30258 | 0.30258 | 0.0 | 81.54 Neigh | 0.0083389 | 0.0083389 | 0.0083389 | 0.0 | 2.25 Comm | 0.013909 | 0.013909 | 0.013909 | 0.0 | 3.75 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.18 Other | | 0.04548 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173664 -516.48475 -516.48475 31.97868 251.17281 313.60138 -468.83816 -516.48475 0 1173700 -516.48579 -516.48579 10.25905 3.8299144 21.36629 5.5809453 -516.48579 0 1173800 -516.48595 -516.48595 -1.3528727 -2.0795039 0.75058288 -2.729697 -516.48595 0 1173900 -516.48595 -516.48595 -0.14670401 -0.48003673 -0.19970756 0.23963227 -516.48595 0 1174000 -516.48595 -516.48595 0.0061479589 0.050030951 -0.030598968 -0.00098810588 -516.48595 0 1174100 -516.48595 -516.48595 -0.00018119916 -0.00032776692 0.00013312642 -0.00034895698 -516.48595 0 1174200 -516.48595 -516.48595 4.4577674e-06 4.9843834e-06 1.6585854e-06 6.7303333e-06 -516.48595 0 1174300 -516.48595 -516.48595 -1.1674342e-08 -1.7334318e-08 -3.2424323e-09 -1.4446276e-08 -516.48595 0 1174331 -516.48595 -516.48595 -1.1730194e-09 -2.757102e-08 2.0586211e-09 2.1993341e-08 -516.48595 0 Loop time of 0.375446 on 1 procs for 667 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 = -516.484745514 -516.485952776 -516.485952776 Force two-norm initial, final = 0.505307 2.89678e-11 Force max component initial, final = 0.372707 2.19138e-11 Final line search alpha, max atom move = 1 2.19138e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2974 | 0.2974 | 0.2974 | 0.0 | 79.21 Neigh | 0.019047 | 0.019047 | 0.019047 | 0.0 | 5.07 Comm | 0.014455 | 0.014455 | 0.014455 | 0.0 | 3.85 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.17 Other | | 0.04379 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9383 Ave neighs/atom = 80.8879 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 : 1174331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174331 -516.50418 -516.50418 12.227576 314.74192 408.68515 -686.74434 -516.50418 0 1174400 -516.50679 -516.50679 -7.9899706 -16.68525 -13.444384 6.1597221 -516.50679 0 1174500 -516.5069 -516.5069 3.7406554 3.0520033 5.203627 2.966336 -516.5069 0 1174600 -516.5069 -516.5069 -1.7993519 -0.76739097 -6.102588 1.4719232 -516.5069 0 1174662 -516.5069 -516.5069 -0.088847811 -0.098416266 -0.079886454 -0.088240713 -516.5069 0 Loop time of 0.208435 on 1 procs for 331 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.504178181 -516.506899979 -516.506899979 Force two-norm initial, final = 0.704847 0.000158339 Force max component initial, final = 0.545856 7.82038e-05 Final line search alpha, max atom move = 1 7.82038e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15792 | 0.15792 | 0.15792 | 0.0 | 75.76 Neigh | 0.01756 | 0.01756 | 0.01756 | 0.0 | 8.42 Comm | 0.0085239 | 0.0085239 | 0.0085239 | 0.0 | 4.09 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.16 Other | | 0.02405 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174662 -516.54578 -516.54578 90.105803 484.1735 424.04862 -637.90471 -516.54578 0 1174700 -516.54774 -516.54774 25.763692 43.283309 4.281085 29.726681 -516.54774 0 1174800 -516.54791 -516.54791 -0.24021506 -0.68049819 -0.65747335 0.61732636 -516.54791 0 1174900 -516.54792 -516.54792 1.4952042 0.71219621 1.4494395 2.3239768 -516.54792 0 1175000 -516.54792 -516.54792 0.074912601 0.017768782 0.1396906 0.067278419 -516.54792 0 1175100 -516.54792 -516.54792 -0.0035839124 0.0023752978 -0.0036403386 -0.0094866963 -516.54792 0 1175161 -516.54792 -516.54792 0.00053586675 0.00054363305 0.00038099555 0.00068297164 -516.54792 0 Loop time of 0.291596 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 = -516.545778173 -516.547916828 -516.547916828 Force two-norm initial, final = 0.738731 9.86053e-07 Force max component initial, final = 0.506917 5.4285e-07 Final line search alpha, max atom move = 1 5.4285e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23256 | 0.23256 | 0.23256 | 0.0 | 79.75 Neigh | 0.012658 | 0.012658 | 0.012658 | 0.0 | 4.34 Comm | 0.011194 | 0.011194 | 0.011194 | 0.0 | 3.84 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.17 Other | | 0.03461 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1175161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175161 -516.59712 -516.59712 217.78915 672.90378 412.79267 -432.32902 -516.59712 0 1175200 -516.598 -516.598 -15.978722 -19.498821 -17.224609 -11.212737 -516.598 0 1175300 -516.59807 -516.59807 0.85223358 0.4832288 0.94382915 1.1296428 -516.59807 0 1175400 -516.59807 -516.59807 0.22707218 2.4802992 1.4373582 -3.2364409 -516.59807 0 1175500 -516.59807 -516.59807 -0.12287872 -0.94487603 -0.08587463 0.66211451 -516.59807 0 1175600 -516.59807 -516.59807 -0.057993129 -0.11228447 0.0077348298 -0.069429746 -516.59807 0 1175672 -516.59807 -516.59807 0.0025882597 0.0070311376 0.0025624329 -0.0018287914 -516.59807 0 Loop time of 0.298501 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 = -516.597124871 -516.598068857 -516.598068857 Force two-norm initial, final = 0.724255 1.01491e-05 Force max component initial, final = 0.534661 5.58567e-06 Final line search alpha, max atom move = 1 5.58567e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23082 | 0.23082 | 0.23082 | 0.0 | 77.33 Neigh | 0.021605 | 0.021605 | 0.021605 | 0.0 | 7.24 Comm | 0.011645 | 0.011645 | 0.011645 | 0.0 | 3.90 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.16 Other | | 0.03387 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1175672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175672 -516.64476 -516.64476 419.48789 1004.3386 403.46996 -149.34486 -516.64476 0 1175700 -516.64499 -516.64499 -4.1148245 0.14937807 -3.1638952 -9.3299564 -516.64499 0 1175800 -516.645 -516.645 0.031533787 0.056355816 0.091609181 -0.053363636 -516.645 0 1175900 -516.645 -516.645 0.0031438815 -0.066334474 0.067948258 0.0078178601 -516.645 0 1176000 -516.645 -516.645 0.00099947422 -1.7857777e-05 -0.0032895146 0.0063057951 -516.645 0 1176100 -516.645 -516.645 -5.0261321e-08 -3.328724e-08 -3.8022745e-08 -7.9473977e-08 -516.645 0 1176197 -516.645 -516.645 -2.3696109e-08 -6.6998037e-10 5.1431047e-09 -7.5561451e-08 -516.645 0 Loop time of 0.336899 on 1 procs for 525 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.644759349 -516.644999922 -516.644999922 Force two-norm initial, final = 0.869185 6.06765e-11 Force max component initial, final = 0.798031 6.0061e-11 Final line search alpha, max atom move = 1 6.0061e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27687 | 0.27687 | 0.27687 | 0.0 | 82.18 Neigh | 0.0046399 | 0.0046399 | 0.0046399 | 0.0 | 1.38 Comm | 0.019543 | 0.019543 | 0.019543 | 0.0 | 5.80 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.15 Other | | 0.03525 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1176197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176197 -516.67943 -516.67943 377.27681 886.11873 327.06015 -81.348436 -516.67943 0 1176200 -516.67953 -516.67953 7.8095124 20.174138 -11.911934 15.166333 -516.67953 0 1176300 -516.67956 -516.67956 -0.18475946 -0.11688474 -0.26252792 -0.17486571 -516.67956 0 1176400 -516.67956 -516.67956 -0.012574501 -0.018921385 -0.02969075 0.010888631 -516.67956 0 1176500 -516.67956 -516.67956 -0.003017643 -0.0025364887 -0.0036869326 -0.0028295077 -516.67956 0 1176600 -516.67956 -516.67956 1.8677936e-06 1.6617071e-06 2.0920047e-06 1.8496688e-06 -516.67956 0 1176681 -516.67956 -516.67956 2.7107417e-09 1.0844593e-09 6.3469263e-10 6.4130731e-09 -516.67956 0 Loop time of 0.257139 on 1 procs for 484 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.679425405 -516.679561849 -516.679561849 Force two-norm initial, final = 0.7538 7.42637e-12 Force max component initial, final = 0.704238 5.0983e-12 Final line search alpha, max atom move = 1 5.0983e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2085 | 0.2085 | 0.2085 | 0.0 | 81.08 Neigh | 0.0066516 | 0.0066516 | 0.0066516 | 0.0 | 2.59 Comm | 0.0099099 | 0.0099099 | 0.0099099 | 0.0 | 3.85 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.18 Other | | 0.03155 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1176681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176681 -516.70286 -516.70286 208.26815 569.10167 198.45415 -142.75137 -516.70286 0 1176700 -516.70298 -516.70298 -4.3660913 -0.0606397 -36.980366 23.942732 -516.70298 0 1176800 -516.70299 -516.70299 2.0070517 3.4789479 3.762424 -1.2202168 -516.70299 0 1176900 -516.70299 -516.70299 0.48850815 1.376077 -0.29245496 0.38190244 -516.70299 0 1177000 -516.70299 -516.70299 0.10757881 0.19713002 -0.17600136 0.30160778 -516.70299 0 1177100 -516.70299 -516.70299 0.08025226 0.10263851 0.032860753 0.10525752 -516.70299 0 1177200 -516.70299 -516.70299 0.0016217882 0.0013731031 0.0011748291 0.0023174322 -516.70299 0 1177245 -516.70299 -516.70299 -0.00090116566 -0.00078627251 -0.0015611631 -0.00035606137 -516.70299 0 Loop time of 0.273897 on 1 procs for 564 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 = -516.702858825 -516.7029923 -516.7029923 Force two-norm initial, final = 0.493696 1.45715e-06 Force max component initial, final = 0.452377 1.24107e-06 Final line search alpha, max atom move = 1 1.24107e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21677 | 0.21677 | 0.21677 | 0.0 | 79.14 Neigh | 0.0070832 | 0.0070832 | 0.0070832 | 0.0 | 2.59 Comm | 0.011645 | 0.011645 | 0.011645 | 0.0 | 4.25 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.04 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.19 Other | | 0.03778 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177245 -516.71772 -516.71772 15.185486 204.89963 71.941284 -231.28445 -516.71772 0 1177300 -516.71795 -516.71795 -3.4513978 -3.9350566 -7.6535828 1.2344459 -516.71795 0 1177400 -516.71796 -516.71796 2.8574598 0.78542699 4.3202584 3.4666939 -516.71796 0 1177500 -516.71796 -516.71796 0.075980598 0.10005661 -0.023322761 0.15120795 -516.71796 0 1177593 -516.71796 -516.71796 -0.038200426 -0.12478256 0.057315169 -0.047133887 -516.71796 0 Loop time of 0.196468 on 1 procs for 348 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 = -516.717724932 -516.717957784 -516.717957784 Force two-norm initial, final = 0.258599 0.000123789 Force max component initial, final = 0.183864 9.91871e-05 Final line search alpha, max atom move = 1 9.91871e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15558 | 0.15558 | 0.15558 | 0.0 | 79.19 Neigh | 0.012382 | 0.012382 | 0.012382 | 0.0 | 6.30 Comm | 0.0073218 | 0.0073218 | 0.0073218 | 0.0 | 3.73 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.14 Other | | 0.02086 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1177593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177593 -516.72646 -516.72646 -142.82249 -123.86801 3.7995278 -308.39899 -516.72646 0 1177600 -516.7267 -516.7267 -40.16548 -90.865432 13.601224 -43.232233 -516.7267 0 1177700 -516.72686 -516.72686 -0.80606142 -0.46459396 -0.38299906 -1.5705912 -516.72686 0 1177800 -516.72686 -516.72686 -1.0809336 -0.60546857 -1.1876274 -1.4497048 -516.72686 0 1177900 -516.72686 -516.72686 -0.018875659 -0.0032204894 -0.021296541 -0.032109946 -516.72686 0 1178000 -516.72686 -516.72686 3.9718765e-05 5.5192762e-05 5.8708601e-05 5.2549304e-06 -516.72686 0 1178100 -516.72686 -516.72686 2.4344663e-08 4.7605839e-08 7.1663057e-09 1.8261845e-08 -516.72686 0 1178179 -516.72686 -516.72686 1.3901639e-08 3.724416e-08 -4.2721128e-09 8.7328693e-09 -516.72686 0 Loop time of 0.271396 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 = -516.726456184 -516.726857458 -516.726857458 Force two-norm initial, final = 0.274646 3.1402e-11 Force max component initial, final = 0.245159 2.96039e-11 Final line search alpha, max atom move = 1 2.96039e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21137 | 0.21137 | 0.21137 | 0.0 | 77.88 Neigh | 0.010434 | 0.010434 | 0.010434 | 0.0 | 3.84 Comm | 0.011877 | 0.011877 | 0.011877 | 0.0 | 4.38 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.04 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.19 Other | | 0.03711 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 1178179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178179 -516.73141 -516.73141 -308.09098 -460.70927 -75.055237 -388.50842 -516.73141 0 1178200 -516.73192 -516.73192 46.373296 98.36902 48.845427 -8.0945589 -516.73192 0 1178300 -516.73204 -516.73204 4.4511345 6.7080775 7.0978017 -0.45247589 -516.73204 0 1178400 -516.73204 -516.73204 -0.54039522 -0.60902754 -0.55186411 -0.460294 -516.73204 0 1178500 -516.73204 -516.73204 -0.00032932366 0.0048461765 -0.0022224225 -0.003611725 -516.73204 0 1178600 -516.73204 -516.73204 8.1637485e-06 1.0012191e-05 1.0362343e-05 4.1167113e-06 -516.73204 0 1178690 -516.73204 -516.73204 -8.06219e-09 -2.1647008e-08 8.4969334e-09 -1.1036496e-08 -516.73204 0 Loop time of 0.23304 on 1 procs for 511 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.731405423 -516.732039481 -516.732039481 Force two-norm initial, final = 0.491754 2.0976e-11 Force max component initial, final = 0.366187 1.72041e-11 Final line search alpha, max atom move = 1 1.72041e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17953 | 0.17953 | 0.17953 | 0.0 | 77.04 Neigh | 0.011911 | 0.011911 | 0.011911 | 0.0 | 5.11 Comm | 0.010172 | 0.010172 | 0.010172 | 0.0 | 4.36 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.19 Other | | 0.03092 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 1178690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178690 -516.72654 -516.72654 -309.26463 -508.10871 -120.60632 -299.07886 -516.72654 0 1178700 -516.72681 -516.72681 26.412921 -85.418872 -45.671651 210.32929 -516.72681 0 1178800 -516.72691 -516.72691 -5.9221101 4.2201709 -11.709157 -10.277344 -516.72691 0 1178900 -516.72691 -516.72691 0.48240711 0.81155162 0.45306542 0.1826043 -516.72691 0 1179000 -516.72691 -516.72691 0.0038857811 -0.0022749549 0.0042539124 0.0096783858 -516.72691 0 1179059 -516.72691 -516.72691 -0.046199394 -0.031762526 -0.044454207 -0.062381448 -516.72691 0 Loop time of 0.185558 on 1 procs for 369 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 = -516.726542398 -516.726910637 -516.726910637 Force two-norm initial, final = 0.483253 6.59798e-05 Force max component initial, final = 0.403767 4.95644e-05 Final line search alpha, max atom move = 1 4.95644e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13829 | 0.13829 | 0.13829 | 0.0 | 74.53 Neigh | 0.018186 | 0.018186 | 0.018186 | 0.0 | 9.80 Comm | 0.0079286 | 0.0079286 | 0.0079286 | 0.0 | 4.27 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.17 Other | | 0.02079 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179059 -516.70453 -516.70453 -404.92875 -776.04217 -206.89631 -231.84776 -516.70453 0 1179100 -516.70479 -516.70479 -3.2226232 4.1434986 -10.229814 -3.5815545 -516.70479 0 1179200 -516.70481 -516.70481 -0.35695125 -1.2279944 -0.034870934 0.19201155 -516.70481 0 1179300 -516.70481 -516.70481 0.020564247 0.038533388 -0.00060021527 0.02375957 -516.70481 0 1179400 -516.70481 -516.70481 0.0055002836 0.0071743403 -0.00026554561 0.0095920561 -516.70481 0 1179500 -516.70481 -516.70481 -0.00034672637 -0.00021146661 -0.00017225343 -0.00065645907 -516.70481 0 1179600 -516.70481 -516.70481 -9.3018668e-07 -1.0335325e-06 -1.3283609e-06 -4.2866658e-07 -516.70481 0 1179700 -516.70481 -516.70481 1.0359346e-08 1.9419525e-08 2.0879016e-08 -9.220502e-09 -516.70481 0 1179800 -516.70481 -516.70481 -5.1207226e-09 -7.4084109e-09 1.2088767e-09 -9.1626336e-09 -516.70481 0 1179844 -516.70481 -516.70481 -5.4871518e-09 -5.2848929e-09 -3.779159e-09 -7.3974034e-09 -516.70481 0 Loop time of 0.416256 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.704533647 -516.70480859 -516.70480859 Force two-norm initial, final = 0.666215 8.00757e-12 Force max component initial, final = 0.616548 5.87572e-12 Final line search alpha, max atom move = 1 5.87572e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33549 | 0.33549 | 0.33549 | 0.0 | 80.60 Neigh | 0.011373 | 0.011373 | 0.011373 | 0.0 | 2.73 Comm | 0.01623 | 0.01623 | 0.01623 | 0.0 | 3.90 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.18 Other | | 0.05227 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1179844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179844 -516.66454 -516.66454 -438.20247 -947.24803 -270.13994 -97.219429 -516.66454 0 1179900 -516.66468 -516.66468 -5.5005886 -2.5182952 -8.464089 -5.5193816 -516.66468 0 1180000 -516.66468 -516.66468 0.19653232 -0.29134635 0.25722235 0.62372095 -516.66468 0 1180014 -516.66468 -516.66468 -0.1550797 -0.31824362 0.40361984 -0.55061531 -516.66468 0 Loop time of 0.0959342 on 1 procs for 170 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.664535212 -516.664680834 -516.664680834 Force two-norm initial, final = 0.786428 0.000626908 Force max component initial, final = 0.752373 0.000437209 Final line search alpha, max atom move = 0.03125 1.36628e-05 Iterations, force evaluations = 170 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07521 | 0.07521 | 0.07521 | 0.0 | 78.40 Neigh | 0.0060635 | 0.0060635 | 0.0060635 | 0.0 | 6.32 Comm | 0.0038123 | 0.0038123 | 0.0038123 | 0.0 | 3.97 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.03 Modify | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.17 Other | | 0.01066 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 1180014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180014 -516.70528 -516.70528 -350.37448 -121.16796 -50.361329 -879.59417 -516.70528 0 1180100 -516.70901 -516.70901 0.94030832 -8.8883421 10.607932 1.1013354 -516.70901 0 1180200 -516.70906 -516.70906 -0.2160536 -0.90412181 0.16745752 0.088503478 -516.70906 0 1180300 -516.70906 -516.70906 0.19954318 1.3907992 1.1088269 -1.9009966 -516.70906 0 1180400 -516.70906 -516.70906 -0.0072683472 0.18516175 0.055447894 -0.26241468 -516.70906 0 1180500 -516.70906 -516.70906 -0.005789795 -0.0072114712 -0.0044475006 -0.0057104134 -516.70906 0 1180600 -516.70906 -516.70906 -0.0023231644 -0.0013658342 -0.0032724576 -0.0023312013 -516.70906 0 1180635 -516.70906 -516.70906 0.00022303938 0.00013225318 -9.7230734e-06 0.00054658803 -516.70906 0 Loop time of 0.308632 on 1 procs for 621 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 = -516.705281681 -516.709058449 -516.709058449 Force two-norm initial, final = 0.742752 8.37383e-07 Force max component initial, final = 0.698459 4.34023e-07 Final line search alpha, max atom move = 1 4.34023e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24694 | 0.24694 | 0.24694 | 0.0 | 80.01 Neigh | 0.016109 | 0.016109 | 0.016109 | 0.0 | 5.22 Comm | 0.011684 | 0.011684 | 0.011684 | 0.0 | 3.79 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.04 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.15 Other | | 0.03331 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 1180635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180635 -516.65881 -516.65881 -194.62785 -655.2725 -138.92631 210.31526 -516.65881 0 1180700 -516.65909 -516.65909 -0.85902787 -0.4981887 -1.8512532 -0.22764169 -516.65909 0 1180800 -516.6591 -516.6591 -0.44395218 -0.31190644 -0.28574089 -0.73420922 -516.6591 0 1180900 -516.6591 -516.6591 0.34891899 -0.20071842 0.094533909 1.1529415 -516.6591 0 1181000 -516.6591 -516.6591 0.083209851 0.073174453 0.088015434 0.088439667 -516.6591 0 1181100 -516.6591 -516.6591 0.00016157602 0.00045143978 0.00038236105 -0.00034907276 -516.6591 0 1181200 -516.6591 -516.6591 1.8339198e-05 -1.1952533e-05 2.7571233e-05 3.9398893e-05 -516.6591 0 1181206 -516.6591 -516.6591 0.00012848322 0.00026252819 -0.00022275524 0.00034567671 -516.6591 0 Loop time of 0.30231 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 = -516.658805677 -516.65910223 -516.65910223 Force two-norm initial, final = 0.56059 3.91101e-07 Force max component initial, final = 0.520134 2.74333e-07 Final line search alpha, max atom move = 1 2.74333e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24668 | 0.24668 | 0.24668 | 0.0 | 81.60 Neigh | 0.0091474 | 0.0091474 | 0.0091474 | 0.0 | 3.03 Comm | 0.01118 | 0.01118 | 0.01118 | 0.0 | 3.70 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.16 Other | | 0.03471 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 1181206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181206 -516.60312 -516.60312 -75.87798 -508.20145 -167.60497 448.17247 -516.60312 0 1181300 -516.60415 -516.60415 3.2146571 4.3777395 3.3881868 1.878045 -516.60415 0 1181400 -516.60417 -516.60417 2.9162227 4.8260337 1.1946958 2.7279387 -516.60417 0 1181500 -516.60417 -516.60417 -0.26431088 -0.72409193 0.4414184 -0.51025911 -516.60417 0 1181600 -516.60417 -516.60417 -0.41434274 -0.49734563 -0.41512868 -0.33055391 -516.60417 0 1181700 -516.60417 -516.60417 -0.054408891 0.082424907 -0.15429744 -0.09135414 -516.60417 0 1181800 -516.60417 -516.60417 -0.024726467 -0.018902697 0.078909204 -0.13418591 -516.60417 0 1181900 -516.60417 -516.60417 -0.0125613 -0.064001277 0.032375183 -0.0060578066 -516.60417 0 1181975 -516.60417 -516.60417 0.00011312308 -0.0017226222 0.0016571849 0.00040480653 -516.60417 0 Loop time of 0.412597 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.60312395 -516.604166172 -516.604166172 Force two-norm initial, final = 0.566964 2.68803e-06 Force max component initial, final = 0.403372 1.36763e-06 Final line search alpha, max atom move = 1 1.36763e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32763 | 0.32763 | 0.32763 | 0.0 | 79.41 Neigh | 0.019563 | 0.019563 | 0.019563 | 0.0 | 4.74 Comm | 0.016267 | 0.016267 | 0.016267 | 0.0 | 3.94 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.17 Other | | 0.04832 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 1181975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181975 -516.55236 -516.55236 33.717334 -332.29352 -206.78074 640.22626 -516.55236 0 1182000 -516.55416 -516.55416 -46.776665 -71.565401 -51.484834 -17.279761 -516.55416 0 1182100 -516.55454 -516.55454 9.2557085 9.9609444 -10.721333 28.527514 -516.55454 0 1182188 -516.55454 -516.55454 -0.19459651 -4.1803213 2.6641179 0.93241385 -516.55454 0 Loop time of 0.143367 on 1 procs for 213 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.552355595 -516.554544634 -516.554544634 Force two-norm initial, final = 0.619343 0.00402043 Force max component initial, final = 0.508202 0.0033193 Final line search alpha, max atom move = 0.000488281 1.62075e-06 Iterations, force evaluations = 213 447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10338 | 0.10338 | 0.10338 | 0.0 | 72.11 Neigh | 0.016943 | 0.016943 | 0.016943 | 0.0 | 11.82 Comm | 0.006321 | 0.006321 | 0.006321 | 0.0 | 4.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.19 Other | | 0.01642 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 1182188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182188 -516.51894 -516.51894 177.20461 -60.980126 -243.12887 835.72282 -516.51894 0 1182200 -516.52176 -516.52176 21.031769 6.1595481 54.306687 2.6290706 -516.52176 0 1182300 -516.52305 -516.52305 -19.049944 -1.2333896 -36.121136 -19.795306 -516.52305 0 1182400 -516.52306 -516.52306 -0.29621611 -0.77599912 -0.59728161 0.48463238 -516.52306 0 1182500 -516.52306 -516.52306 -0.14387486 0.10620689 -0.16355374 -0.37427771 -516.52306 0 1182600 -516.52306 -516.52306 -0.069333282 -0.030300243 -0.080920173 -0.096779431 -516.52306 0 1182700 -516.52306 -516.52306 -0.040693817 0.054194485 -0.074886259 -0.10138968 -516.52306 0 1182800 -516.52306 -516.52306 -0.0012312816 -0.0037797735 -0.003198162 0.0032840907 -516.52306 0 1182900 -516.52306 -516.52306 1.7173452e-05 0.00057411952 -0.00048315534 -3.9443832e-05 -516.52306 0 1183000 -516.52306 -516.52306 2.4497593e-08 -4.7615779e-08 1.9177325e-07 -7.0664689e-08 -516.52306 0 1183100 -516.52306 -516.52306 -1.1313769e-08 -2.2090505e-08 9.1535094e-09 -2.1004312e-08 -516.52306 0 1183147 -516.52306 -516.52306 -1.0865756e-08 -3.7935222e-08 3.0067831e-09 2.3311722e-09 -516.52306 0 Loop time of 0.550083 on 1 procs for 959 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.518944874 -516.523063395 -516.523063395 Force two-norm initial, final = 0.726291 3.04745e-11 Force max component initial, final = 0.663527 3.01306e-11 Final line search alpha, max atom move = 1 3.01306e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44225 | 0.44225 | 0.44225 | 0.0 | 80.40 Neigh | 0.024833 | 0.024833 | 0.024833 | 0.0 | 4.51 Comm | 0.020353 | 0.020353 | 0.020353 | 0.0 | 3.70 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.16 Other | | 0.06159 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183147 -516.51392 -516.51392 198.71034 118.10745 -265.09718 743.12075 -516.51392 0 1183200 -516.51668 -516.51668 -12.003638 -11.851294 6.0470753 -30.206697 -516.51668 0 1183300 -516.51685 -516.51685 14.111073 0.24822951 34.652318 7.4326717 -516.51685 0 1183400 -516.51686 -516.51686 -2.4973425 0.29250133 -3.6429217 -4.141607 -516.51686 0 1183500 -516.51686 -516.51686 0.37661619 0.15789037 0.1595195 0.81243871 -516.51686 0 1183600 -516.51686 -516.51686 0.011627944 0.0067461757 0.014011405 0.014126252 -516.51686 0 1183700 -516.51686 -516.51686 0.0004333567 -5.0337908e-05 0.00025453807 0.0010958699 -516.51686 0 1183731 -516.51686 -516.51686 -1.3295891e-05 4.5846728e-06 -4.6895108e-05 2.4227609e-06 -516.51686 0 Loop time of 0.371486 on 1 procs for 584 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 = -516.513923321 -516.516859245 -516.516859245 Force two-norm initial, final = 0.662083 4.11811e-08 Force max component initial, final = 0.590254 3.72646e-08 Final line search alpha, max atom move = 1 3.72646e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28438 | 0.28438 | 0.28438 | 0.0 | 76.55 Neigh | 0.025188 | 0.025188 | 0.025188 | 0.0 | 6.78 Comm | 0.01535 | 0.01535 | 0.01535 | 0.0 | 4.13 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.14 Other | | 0.04595 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183731 -516.52385 -516.52385 81.829289 94.138672 -273.62208 424.97127 -516.52385 0 1183800 -516.5247 -516.5247 -6.2888569 -12.442399 11.969953 -18.394125 -516.5247 0 1183900 -516.52472 -516.52472 0.92760368 4.0955943 -0.1276832 -1.1851001 -516.52472 0 1184000 -516.52472 -516.52472 0.21331209 0.20728448 -0.339196 0.77184779 -516.52472 0 1184100 -516.52472 -516.52472 -0.10520174 -0.62326852 -1.1152873 1.4229506 -516.52472 0 1184200 -516.52472 -516.52472 -0.11026131 -0.33129849 -0.028192202 0.028706771 -516.52472 0 1184300 -516.52472 -516.52472 -0.20810925 -0.0057245272 -0.31479651 -0.30380671 -516.52472 0 1184400 -516.52472 -516.52472 -0.026405399 -0.023965338 0.0023008807 -0.05755174 -516.52472 0 1184500 -516.52472 -516.52472 -0.00061321093 -0.0012063889 0.0010546192 -0.0016878631 -516.52472 0 1184600 -516.52472 -516.52472 -0.0006885783 -0.00084676678 -0.00073666897 -0.00048229915 -516.52472 0 1184700 -516.52472 -516.52472 -1.9005183e-05 -1.7636675e-05 -3.739779e-06 -3.5639094e-05 -516.52472 0 1184800 -516.52472 -516.52472 -9.9704983e-06 -8.1274154e-06 -1.2767944e-05 -9.0161352e-06 -516.52472 0 1184900 -516.52472 -516.52472 4.7892934e-09 1.6544782e-08 5.0784935e-09 -7.2553949e-09 -516.52472 0 1184966 -516.52472 -516.52472 -1.6529732e-09 -3.411571e-09 -3.0330608e-09 1.4857123e-09 -516.52472 0 Loop time of 0.682612 on 1 procs for 1235 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.523852105 -516.524724273 -516.524724273 Force two-norm initial, final = 0.422834 5.41339e-12 Force max component initial, final = 0.337666 2.71097e-12 Final line search alpha, max atom move = 1 2.71097e-12 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55489 | 0.55489 | 0.55489 | 0.0 | 81.29 Neigh | 0.020387 | 0.020387 | 0.020387 | 0.0 | 2.99 Comm | 0.02544 | 0.02544 | 0.02544 | 0.0 | 3.73 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.16 Other | | 0.08057 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1184966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184966 -516.53492 -516.53492 56.286528 107.62684 -185.43872 246.67147 -516.53492 0 1185000 -516.53516 -516.53516 -32.32281 -17.329989 -50.051042 -29.587399 -516.53516 0 1185100 -516.53519 -516.53519 -1.6009664 -2.3824975 -1.410605 -1.0097969 -516.53519 0 1185200 -516.53519 -516.53519 -0.36231174 -0.24753089 -0.31411696 -0.52528739 -516.53519 0 1185300 -516.53519 -516.53519 -0.057707289 -0.034051003 -0.028372067 -0.1106988 -516.53519 0 1185400 -516.53519 -516.53519 0.020124801 0.014180046 0.034641239 0.011553118 -516.53519 0 1185500 -516.53519 -516.53519 0.00030872102 0.00011990584 0.00070758982 9.866741e-05 -516.53519 0 1185600 -516.53519 -516.53519 7.5819006e-05 8.1704362e-05 0.00017118946 -2.5436802e-05 -516.53519 0 1185700 -516.53519 -516.53519 -7.7291971e-08 -2.6659259e-07 2.8861773e-07 -2.5390105e-07 -516.53519 0 1185717 -516.53519 -516.53519 -5.2209533e-07 1.2108623e-06 5.7941266e-07 -3.356561e-06 -516.53519 0 Loop time of 0.410031 on 1 procs for 751 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 = -516.534919482 -516.535190643 -516.535190643 Force two-norm initial, final = 0.267261 2.94278e-09 Force max component initial, final = 0.196025 2.66733e-09 Final line search alpha, max atom move = 1 2.66733e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33576 | 0.33576 | 0.33576 | 0.0 | 81.89 Neigh | 0.0084522 | 0.0084522 | 0.0084522 | 0.0 | 2.06 Comm | 0.014514 | 0.014514 | 0.014514 | 0.0 | 3.54 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.17 Other | | 0.05047 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1185717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185717 -516.53866 -516.53866 41.04077 67.101245 -37.95277 93.973836 -516.53866 0 1185800 -516.5387 -516.5387 -3.0337033 3.5024449 -7.1247921 -5.4787627 -516.5387 0 1185900 -516.5387 -516.5387 -0.37014661 -0.93355151 -0.19644537 0.019557037 -516.5387 0 1185985 -516.5387 -516.5387 0.0093640776 -0.0048905732 0.029690878 0.0032919278 -516.5387 0 Loop time of 0.206516 on 1 procs for 268 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.538664803 -516.538702211 -516.538702211 Force two-norm initial, final = 0.0994869 2.42647e-05 Force max component initial, final = 0.0746851 2.35979e-05 Final line search alpha, max atom move = 1 2.35979e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17153 | 0.17153 | 0.17153 | 0.0 | 83.06 Neigh | 0.0048928 | 0.0048928 | 0.0048928 | 0.0 | 2.37 Comm | 0.0061231 | 0.0061231 | 0.0061231 | 0.0 | 2.96 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.02 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.14 Other | | 0.02364 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 1185985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185985 -516.53143 -516.53143 -57.271848 -99.893545 88.140445 -160.06244 -516.53143 0 1186000 -516.53153 -516.53153 -0.98939912 2.5529139 -5.7798169 0.25870563 -516.53153 0 1186100 -516.53155 -516.53155 -3.4168675 -9.7358263 2.2352297 -2.7500061 -516.53155 0 1186200 -516.53155 -516.53155 -0.010536487 -0.026462115 0.076020617 -0.081167963 -516.53155 0 1186300 -516.53155 -516.53155 0.020859146 0.026890327 0.019090098 0.016597013 -516.53155 0 1186400 -516.53155 -516.53155 4.3861908e-05 -3.2815709e-05 -0.00010153882 0.00026594025 -516.53155 0 1186446 -516.53155 -516.53155 -3.0226535e-07 4.7609786e-06 -3.5382083e-06 -2.1295664e-06 -516.53155 0 Loop time of 0.272859 on 1 procs for 461 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.531432146 -516.531551509 -516.531551509 Force two-norm initial, final = 0.170423 6.94136e-09 Force max component initial, final = 0.127214 3.78379e-09 Final line search alpha, max atom move = 1 3.78379e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22301 | 0.22301 | 0.22301 | 0.0 | 81.73 Neigh | 0.0070179 | 0.0070179 | 0.0070179 | 0.0 | 2.57 Comm | 0.0099595 | 0.0099595 | 0.0099595 | 0.0 | 3.65 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.17 Other | | 0.03232 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 1186446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186446 -516.52051 -516.52051 -30.421897 -69.230634 236.74019 -258.77524 -516.52051 0 1186500 -516.52085 -516.52085 -1.0799938 8.9945151 -6.3744079 -5.8600885 -516.52085 0 1186600 -516.52086 -516.52086 -0.36434949 -1.0200655 -1.4478725 1.3748896 -516.52086 0 1186700 -516.52086 -516.52086 -0.47085792 -0.32480054 0.21970614 -1.3074794 -516.52086 0 1186800 -516.52086 -516.52086 -0.045361349 -0.03322637 -0.052405189 -0.050452488 -516.52086 0 1186900 -516.52086 -516.52086 -0.032498933 -0.0013944946 -0.045870419 -0.050231885 -516.52086 0 1187000 -516.52086 -516.52086 -0.00011451692 -0.00014394484 -0.00075780944 0.00055820351 -516.52086 0 1187100 -516.52086 -516.52086 -4.9232168e-07 -2.8931394e-06 1.5456667e-06 -1.294923e-07 -516.52086 0 1187200 -516.52086 -516.52086 -7.3479522e-09 1.2094166e-07 -7.0147356e-08 -7.2838163e-08 -516.52086 0 1187211 -516.52086 -516.52086 -6.4764501e-08 -6.2275425e-08 -1.1237957e-08 -1.2078012e-07 -516.52086 0 Loop time of 0.390282 on 1 procs for 765 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 = -516.520507694 -516.520862735 -516.520862735 Force two-norm initial, final = 0.291737 1.09346e-10 Force max component initial, final = 0.205654 9.59904e-11 Final line search alpha, max atom move = 1 9.59904e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31926 | 0.31926 | 0.31926 | 0.0 | 81.80 Neigh | 0.01157 | 0.01157 | 0.01157 | 0.0 | 2.96 Comm | 0.014444 | 0.014444 | 0.014444 | 0.0 | 3.70 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.16 Other | | 0.04425 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 1187211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187211 -516.51562 -516.51562 -74.577762 -58.253676 288.53778 -454.01739 -516.51562 0 1187300 -516.51682 -516.51682 -0.84704422 -0.57995756 2.4807645 -4.4419396 -516.51682 0 1187400 -516.51685 -516.51685 0.73603492 0.55820708 1.1995743 0.45032335 -516.51685 0 1187500 -516.51685 -516.51685 -0.68481763 -0.034047211 -1.2692517 -0.751154 -516.51685 0 1187600 -516.51685 -516.51685 0.46867022 0.60137022 -0.27379433 1.0784348 -516.51685 0 1187700 -516.51685 -516.51685 0.24784938 0.44116005 0.22833595 0.074052126 -516.51685 0 1187788 -516.51685 -516.51685 0.097361493 0.12392231 0.29262843 -0.12446626 -516.51685 0 Loop time of 0.313608 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 = -516.515622588 -516.51684561 -516.51684561 Force two-norm initial, final = 0.445448 0.000285719 Force max component initial, final = 0.360785 0.000232467 Final line search alpha, max atom move = 1 0.000232467 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24971 | 0.24971 | 0.24971 | 0.0 | 79.63 Neigh | 0.016212 | 0.016212 | 0.016212 | 0.0 | 5.17 Comm | 0.011896 | 0.011896 | 0.011896 | 0.0 | 3.79 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.17 Other | | 0.03517 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1187788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187788 -516.52814 -516.52814 -163.95134 -58.536559 281.35901 -714.67648 -516.52814 0 1187800 -516.53045 -516.53045 91.934386 -2.7905016 98.24121 180.35245 -516.53045 0 1187900 -516.5314 -516.5314 -3.4393179 10.4618 21.010742 -41.790496 -516.5314 0 1188000 -516.53142 -516.53142 -0.69780653 -0.85676091 -0.0060020748 -1.2306566 -516.53142 0 1188100 -516.53142 -516.53142 -0.17450156 -0.39584876 0.11615647 -0.24381239 -516.53142 0 1188200 -516.53142 -516.53142 0.0071160033 0.036361404 0.011086559 -0.026099953 -516.53142 0 1188300 -516.53142 -516.53142 0.038967768 0.026390049 0.034204942 0.056308312 -516.53142 0 1188400 -516.53142 -516.53142 0.033432208 0.033953494 0.014144449 0.052198683 -516.53142 0 1188500 -516.53142 -516.53142 0.0033244542 0.0071980999 0.0020787967 0.00069646588 -516.53142 0 1188592 -516.53142 -516.53142 0.00033787294 -0.0002346758 2.6159587e-05 0.001222135 -516.53142 0 Loop time of 0.413246 on 1 procs for 804 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.528139819 -516.531419086 -516.531419086 Force two-norm initial, final = 0.640198 1.79731e-06 Force max component initial, final = 0.5678 9.70973e-07 Final line search alpha, max atom move = 1 9.70973e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33018 | 0.33018 | 0.33018 | 0.0 | 79.90 Neigh | 0.021434 | 0.021434 | 0.021434 | 0.0 | 5.19 Comm | 0.015564 | 0.015564 | 0.015564 | 0.0 | 3.77 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.15 Other | | 0.0453 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1188592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188592 -516.56702 -516.56702 -131.32863 103.83576 237.29146 -735.1131 -516.56702 0 1188600 -516.56889 -516.56889 15.801489 45.872939 -6.8943924 8.4259191 -516.56889 0 1188700 -516.56995 -516.56995 17.191214 2.6559128 19.624466 29.293264 -516.56995 0 1188800 -516.56996 -516.56996 1.0343494 0.14147891 5.170365 -2.2087957 -516.56996 0 1188900 -516.56996 -516.56996 -0.22642718 0.024833549 0.094609343 -0.79872444 -516.56996 0 1189000 -516.56996 -516.56996 0.005195917 -0.01564065 -0.011293485 0.042521886 -516.56996 0 1189100 -516.56996 -516.56996 0.00015607604 0.00093372222 -0.0005053171 3.9822997e-05 -516.56996 0 1189109 -516.56996 -516.56996 -2.3877512e-05 -0.0014314665 0.001341457 1.8376955e-05 -516.56996 0 Loop time of 0.277359 on 1 procs for 517 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 = -516.567015729 -516.569961293 -516.569961293 Force two-norm initial, final = 0.650656 1.65551e-06 Force max component initial, final = 0.583821 1.13655e-06 Final line search alpha, max atom move = 1 1.13655e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21194 | 0.21194 | 0.21194 | 0.0 | 76.41 Neigh | 0.023325 | 0.023325 | 0.023325 | 0.0 | 8.41 Comm | 0.011231 | 0.011231 | 0.011231 | 0.0 | 4.05 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.16 Other | | 0.03034 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1189109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189109 -516.61961 -516.61961 8.2289639 354.3042 196.94204 -526.55935 -516.61961 0 1189200 -516.62102 -516.62102 52.795748 72.816736 1.9076357 83.662874 -516.62102 0 1189300 -516.62103 -516.62103 -0.33470431 -0.3314475 -0.17865316 -0.49401227 -516.62103 0 1189366 -516.62103 -516.62103 -0.091052513 -0.08978266 -0.16754707 -0.01582781 -516.62103 0 Loop time of 0.134191 on 1 procs for 257 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 = -516.619608335 -516.621029431 -516.621029431 Force two-norm initial, final = 0.548375 0.000246045 Force max component initial, final = 0.418078 0.000133014 Final line search alpha, max atom move = 1 0.000133014 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10214 | 0.10214 | 0.10214 | 0.0 | 76.11 Neigh | 0.012006 | 0.012006 | 0.012006 | 0.0 | 8.95 Comm | 0.0053644 | 0.0053644 | 0.0053644 | 0.0 | 4.00 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.04 Modify | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.16 Other | | 0.01441 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189366 -516.673 -516.673 111.26965 513.60858 160.62013 -340.41977 -516.673 0 1189400 -516.67358 -516.67358 -16.351229 -5.8639038 -14.782371 -28.407413 -516.67358 0 1189500 -516.67362 -516.67362 -7.2408366 -6.0701761 -14.217431 -1.4349022 -516.67362 0 1189600 -516.67362 -516.67362 0.026325585 0.036893408 -0.039129064 0.081212413 -516.67362 0 1189700 -516.67362 -516.67362 0.039024518 -0.057825859 0.097121485 0.077777927 -516.67362 0 1189800 -516.67362 -516.67362 -0.0016015738 0.014089381 -0.01050036 -0.0083937425 -516.67362 0 1189900 -516.67362 -516.67362 -0.00079536183 0.0014010066 0.0028882678 -0.0066753599 -516.67362 0 1190000 -516.67362 -516.67362 -0.00024553765 -0.0003729628 -0.00058866818 0.00022501804 -516.67362 0 1190100 -516.67362 -516.67362 2.6239876e-05 2.6706839e-05 2.5342305e-05 2.6670484e-05 -516.67362 0 1190116 -516.67362 -516.67362 -5.3896403e-07 -9.0113933e-07 -1.3481949e-06 6.3244211e-07 -516.67362 0 Loop time of 0.368994 on 1 procs for 750 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.673004658 -516.67361982 -516.67361982 Force two-norm initial, final = 0.514957 1.64549e-08 Force max component initial, final = 0.407753 3.43259e-09 Final line search alpha, max atom move = 1 3.43259e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30129 | 0.30129 | 0.30129 | 0.0 | 81.65 Neigh | 0.01291 | 0.01291 | 0.01291 | 0.0 | 3.50 Comm | 0.013367 | 0.013367 | 0.013367 | 0.0 | 3.62 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.17 Other | | 0.04068 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 1190116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190116 -516.71829 -516.71829 253.2372 721.26104 138.31984 -99.869289 -516.71829 0 1190200 -516.71841 -516.71841 -2.5586113 -6.3774345 -5.2657656 3.9673662 -516.71841 0 1190300 -516.71841 -516.71841 -0.17472874 -0.31053572 0.076891809 -0.29054231 -516.71841 0 1190400 -516.71841 -516.71841 -0.012270511 -0.018250822 -8.884911e-05 -0.018471861 -516.71841 0 1190500 -516.71841 -516.71841 -3.5659841e-05 0.00030304296 0.00036006818 -0.00077009066 -516.71841 0 1190600 -516.71841 -516.71841 -6.6894661e-08 4.5913182e-07 -6.5450728e-07 -5.3085212e-09 -516.71841 0 1190686 -516.71841 -516.71841 -8.6912296e-09 -6.8015406e-09 -1.6304042e-08 -2.9681058e-09 -516.71841 0 Loop time of 0.308987 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.718287816 -516.718412166 -516.718412166 Force two-norm initial, final = 0.58921 1.52638e-11 Force max component initial, final = 0.572606 1.29457e-11 Final line search alpha, max atom move = 1 1.29457e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25582 | 0.25582 | 0.25582 | 0.0 | 82.79 Neigh | 0.0042782 | 0.0042782 | 0.0042782 | 0.0 | 1.38 Comm | 0.011161 | 0.011161 | 0.011161 | 0.0 | 3.61 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.17 Other | | 0.03712 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 1190686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190686 -516.74514 -516.74514 405.51154 884.45551 141.25881 190.82029 -516.74514 0 1190700 -516.74536 -516.74536 -0.50194352 6.3144783 -0.59461241 -7.2256964 -516.74536 0 1190800 -516.74539 -516.74539 5.9266639 3.1185264 8.4974065 6.1640589 -516.74539 0 1190900 -516.74539 -516.74539 0.23194803 0.35040809 0.086280373 0.25915563 -516.74539 0 1191000 -516.74539 -516.74539 0.013656499 0.019181795 0.0020151425 0.01977256 -516.74539 0 1191098 -516.74539 -516.74539 -0.00010195187 -0.0014913647 0.0008752085 0.0003103006 -516.74539 0 Loop time of 0.210792 on 1 procs for 412 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 = -516.745143917 -516.74539063 -516.74539063 Force two-norm initial, final = 0.728799 1.42159e-06 Force max component initial, final = 0.702248 1.18408e-06 Final line search alpha, max atom move = 1 1.18408e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17324 | 0.17324 | 0.17324 | 0.0 | 82.19 Neigh | 0.0051334 | 0.0051334 | 0.0051334 | 0.0 | 2.44 Comm | 0.007736 | 0.007736 | 0.007736 | 0.0 | 3.67 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.03 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.16 Other | | 0.02428 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1191098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191098 -516.75223 -516.75223 336.6268 616.33507 95.252214 298.29312 -516.75223 0 1191100 -516.75228 -516.75228 -23.223398 -48.526693 -6.4317574 -14.711742 -516.75228 0 1191200 -516.75266 -516.75266 0.084255524 0.68873027 -0.32547231 -0.11049139 -516.75266 0 1191300 -516.75266 -516.75266 -0.069564836 0.19137805 -0.14443633 -0.25563622 -516.75266 0 1191392 -516.75266 -516.75266 -0.0018995454 -0.0026406487 -0.0016414661 -0.0014165215 -516.75266 0 Loop time of 0.156232 on 1 procs for 294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.752225884 -516.75265989 -516.75265989 Force two-norm initial, final = 0.555206 4.05272e-06 Force max component initial, final = 0.489483 2.09722e-06 Final line search alpha, max atom move = 1 2.09722e-06 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12356 | 0.12356 | 0.12356 | 0.0 | 79.09 Neigh | 0.0079567 | 0.0079567 | 0.0079567 | 0.0 | 5.09 Comm | 0.0062485 | 0.0062485 | 0.0062485 | 0.0 | 4.00 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.03 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.17 Other | | 0.01815 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 1191392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191392 -516.74314 -516.74314 326.21981 494.43745 70.436395 413.78557 -516.74314 0 1191400 -516.74373 -516.74373 -10.194494 -30.279461 5.2794684 -5.5834906 -516.74373 0 1191500 -516.74397 -516.74397 -0.56543303 -0.36456496 -0.75648212 -0.57525201 -516.74397 0 1191600 -516.74397 -516.74397 -0.68507249 -1.7058532 -0.74102033 0.3916561 -516.74397 0 1191700 -516.74397 -516.74397 -0.25771654 -0.28646705 -0.16578729 -0.32089528 -516.74397 0 1191800 -516.74397 -516.74397 -0.0037067938 -0.0039150207 -0.001664552 -0.0055408087 -516.74397 0 1191899 -516.74397 -516.74397 0.00088137363 0.0012273475 0.00066542986 0.0007513435 -516.74397 0 Loop time of 0.261056 on 1 procs for 507 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.743141403 -516.743968003 -516.743968003 Force two-norm initial, final = 0.528658 1.27356e-06 Force max component initial, final = 0.392761 9.75034e-07 Final line search alpha, max atom move = 1 9.75034e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20825 | 0.20825 | 0.20825 | 0.0 | 79.77 Neigh | 0.010378 | 0.010378 | 0.010378 | 0.0 | 3.98 Comm | 0.010234 | 0.010234 | 0.010234 | 0.0 | 3.92 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.03 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.15 Other | | 0.03171 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 1191899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191899 -516.72822 -516.72822 344.45248 471.04533 54.794229 507.51788 -516.72822 0 1191900 -516.72827 -516.72827 -111.14636 -35.067668 -244.22867 -54.14273 -516.72827 0 1192000 -516.72948 -516.72948 -1.5800072 4.7432187 -6.6222678 -2.8609724 -516.72948 0 1192100 -516.72948 -516.72948 0.26578812 2.761536 -2.0866372 0.1224656 -516.72948 0 1192200 -516.72948 -516.72948 0.018334785 0.10815034 0.001070132 -0.054216112 -516.72948 0 1192300 -516.72948 -516.72948 -0.069003015 0.15523492 -0.095554048 -0.26668992 -516.72948 0 1192400 -516.72948 -516.72948 0.0050655435 0.006417692 0.013036906 -0.004257968 -516.72948 0 1192500 -516.72948 -516.72948 -0.0037004613 -0.0041138082 -0.0053089475 -0.0016786282 -516.72948 0 1192517 -516.72948 -516.72948 0.0007127345 0.0017871769 -0.0013651419 0.0017161686 -516.72948 0 Loop time of 0.309445 on 1 procs for 618 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.728224964 -516.729484217 -516.729484217 Force two-norm initial, final = 0.570916 2.45918e-06 Force max component initial, final = 0.403248 1.42017e-06 Final line search alpha, max atom move = 1 1.42017e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24726 | 0.24726 | 0.24726 | 0.0 | 79.91 Neigh | 0.015072 | 0.015072 | 0.015072 | 0.0 | 4.87 Comm | 0.011824 | 0.011824 | 0.011824 | 0.0 | 3.82 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.15 Other | | 0.03473 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 1192517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192517 -516.71 -516.71 212.35149 163.28673 13.557765 460.20998 -516.71 0 1192600 -516.71103 -516.71103 -7.5249793 0.46860106 -13.821999 -9.2215402 -516.71103 0 1192700 -516.71104 -516.71104 1.5168101 -0.93106434 1.6069683 3.8745264 -516.71104 0 1192800 -516.71104 -516.71104 -0.34544509 -0.37333477 -1.0200428 0.35704227 -516.71104 0 1192900 -516.71104 -516.71104 -0.029170241 0.10434408 -0.20058404 0.0087292378 -516.71104 0 1193000 -516.71104 -516.71104 -0.0026547105 -0.0076947527 -0.010939347 0.010669968 -516.71104 0 1193100 -516.71104 -516.71104 6.8377708e-06 -9.6589099e-06 -5.8999698e-05 8.917192e-05 -516.71104 0 1193200 -516.71104 -516.71104 -9.3895323e-08 -1.7123337e-08 -5.016356e-07 2.3707297e-07 -516.71104 0 1193295 -516.71104 -516.71104 2.2965479e-08 3.0952245e-08 2.2388809e-08 1.5555383e-08 -516.71104 0 Loop time of 0.327557 on 1 procs for 778 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.710004027 -516.711041897 -516.711041897 Force two-norm initial, final = 0.410527 3.66482e-11 Force max component initial, final = 0.365758 2.46034e-11 Final line search alpha, max atom move = 1 2.46034e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25783 | 0.25783 | 0.25783 | 0.0 | 78.71 Neigh | 0.013202 | 0.013202 | 0.013202 | 0.0 | 4.03 Comm | 0.014162 | 0.014162 | 0.014162 | 0.0 | 4.32 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.04 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.19 Other | | 0.04163 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1193295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193295 -516.6858 -516.6858 -29.854667 -330.28846 -91.573301 332.29776 -516.6858 0 1193300 -516.68615 -516.68615 -82.911355 -263.39495 89.713741 -75.052856 -516.68615 0 1193400 -516.68637 -516.68637 -1.3967565 3.4883557 -3.8632839 -3.8153412 -516.68637 0 1193500 -516.68638 -516.68638 0.38055939 0.13380528 0.75125156 0.25662134 -516.68638 0 1193600 -516.68638 -516.68638 0.020266419 0.016143614 0.034063471 0.010592173 -516.68638 0 1193700 -516.68638 -516.68638 0.0046043352 0.00071309689 0.0048014574 0.0082984512 -516.68638 0 1193715 -516.68638 -516.68638 -0.012108568 -0.01790758 -0.0078449511 -0.010573174 -516.68638 0 Loop time of 0.206724 on 1 procs for 420 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 = -516.685797773 -516.686376869 -516.686376869 Force two-norm initial, final = 0.39185 1.82447e-05 Force max component initial, final = 0.264149 1.42374e-05 Final line search alpha, max atom move = 1 1.42374e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16178 | 0.16178 | 0.16178 | 0.0 | 78.26 Neigh | 0.0088887 | 0.0088887 | 0.0088887 | 0.0 | 4.30 Comm | 0.0087712 | 0.0087712 | 0.0087712 | 0.0 | 4.24 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.05 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.19 Other | | 0.02679 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193715 -516.65478 -516.65478 -215.44078 -693.08427 -220.44741 267.20935 -516.65478 0 1193800 -516.6552 -516.6552 -11.781286 -49.605699 24.40677 -10.144929 -516.6552 0 1193900 -516.6552 -516.6552 -0.024312122 -0.033355997 -0.021778795 -0.017801574 -516.6552 0 1194000 -516.6552 -516.6552 -0.00073496858 -0.018037893 0.0073773906 0.008455597 -516.6552 0 1194100 -516.6552 -516.6552 0.00026655625 0.00077455811 0.00039257971 -0.00036746908 -516.6552 0 1194200 -516.6552 -516.6552 -1.5629267e-07 -1.6345912e-07 -1.8232106e-07 -1.2309785e-07 -516.6552 0 1194300 -516.6552 -516.6552 -3.357551e-08 -1.0350277e-08 -2.9611399e-08 -6.0764853e-08 -516.6552 0 1194313 -516.6552 -516.6552 -2.6339122e-09 1.0963985e-08 1.2351457e-08 -3.1217179e-08 -516.6552 0 Loop time of 0.294142 on 1 procs for 598 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 = -516.654784776 -516.655204291 -516.655204291 Force two-norm initial, final = 0.620673 2.84602e-11 Force max component initial, final = 0.550967 2.48101e-11 Final line search alpha, max atom move = 1 2.48101e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23948 | 0.23948 | 0.23948 | 0.0 | 81.41 Neigh | 0.01038 | 0.01038 | 0.01038 | 0.0 | 3.53 Comm | 0.010762 | 0.010762 | 0.010762 | 0.0 | 3.66 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.17 Other | | 0.03294 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 1194313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194313 -516.6148 -516.6148 -382.3945 -1010.4418 -351.1364 214.3947 -516.6148 0 1194400 -516.61515 -516.61515 -8.976549 0.011228825 -11.879641 -15.061234 -516.61515 0 1194500 -516.61515 -516.61515 0.068350765 0.034189514 0.087656402 0.08320638 -516.61515 0 1194558 -516.61515 -516.61515 0.098670032 0.13610048 0.14177858 0.018131035 -516.61515 0 Loop time of 0.128275 on 1 procs for 245 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.614802386 -516.615151464 -516.615151464 Force two-norm initial, final = 0.869203 0.000158152 Force max component initial, final = 0.803193 0.000112681 Final line search alpha, max atom move = 1 0.000112681 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098978 | 0.098978 | 0.098978 | 0.0 | 77.16 Neigh | 0.010353 | 0.010353 | 0.010353 | 0.0 | 8.07 Comm | 0.0049951 | 0.0049951 | 0.0049951 | 0.0 | 3.89 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.02 Modify | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.19 Other | | 0.01368 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1194558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194558 -516.56662 -516.56662 -356.2619 -936.35669 -445.05792 312.62892 -516.56662 0 1194600 -516.56717 -516.56717 0.14869933 -4.1965876 -4.8613815 9.5040672 -516.56717 0 1194700 -516.5672 -516.5672 -0.3421485 -0.4664998 -0.24439078 -0.31555492 -516.5672 0 1194800 -516.5672 -516.5672 -0.0049791564 0.0062489112 0.019802409 -0.040988789 -516.5672 0 1194900 -516.5672 -516.5672 -0.079169084 -0.16136365 -0.066631495 -0.0095121109 -516.5672 0 1195000 -516.5672 -516.5672 0.0014362143 0.0016891365 0.0013972712 0.0012222353 -516.5672 0 1195100 -516.5672 -516.5672 -1.2467245e-08 -2.5353614e-06 1.188609e-06 1.3093507e-06 -516.5672 0 1195200 -516.5672 -516.5672 -9.7176223e-09 -5.7138555e-09 -1.0288552e-08 -1.315046e-08 -516.5672 0 1195257 -516.5672 -516.5672 1.9384814e-10 3.84172e-09 -1.7950199e-09 -1.4651556e-09 -516.5672 0 Loop time of 0.36722 on 1 procs for 699 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.566621555 -516.567199517 -516.567199517 Force two-norm initial, final = 0.864697 5.34451e-12 Force max component initial, final = 0.744175 3.05372e-12 Final line search alpha, max atom move = 1 3.05372e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29408 | 0.29408 | 0.29408 | 0.0 | 80.08 Neigh | 0.017744 | 0.017744 | 0.017744 | 0.0 | 4.83 Comm | 0.013768 | 0.013768 | 0.013768 | 0.0 | 3.75 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.04 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.16 Other | | 0.04089 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1195257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195257 -516.5217 -516.5217 -195.93106 -668.7363 -463.65477 544.5979 -516.5217 0 1195300 -516.5231 -516.5231 66.315633 76.434101 116.85095 5.6618535 -516.5231 0 1195400 -516.52321 -516.52321 0.69626454 0.94297349 0.2999531 0.84586704 -516.52321 0 1195500 -516.52321 -516.52321 0.118675 0.045356228 0.14485447 0.16581431 -516.52321 0 1195600 -516.52321 -516.52321 0.003613432 0.037116772 -0.025560797 -0.00071567897 -516.52321 0 1195700 -516.52321 -516.52321 5.8808852e-05 6.3008198e-05 6.2079663e-05 5.1338694e-05 -516.52321 0 1195800 -516.52321 -516.52321 -7.6194064e-09 -1.3182477e-08 -5.3375248e-09 -4.3382179e-09 -516.52321 0 1195817 -516.52321 -516.52321 3.6921528e-09 -9.5056668e-10 1.0412221e-08 1.6148038e-09 -516.52321 0 Loop time of 0.299264 on 1 procs for 560 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.521699227 -516.523213065 -516.523213065 Force two-norm initial, final = 0.791073 1.05555e-11 Force max component initial, final = 0.531414 8.2752e-12 Final line search alpha, max atom move = 1 8.2752e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23469 | 0.23469 | 0.23469 | 0.0 | 78.42 Neigh | 0.019443 | 0.019443 | 0.019443 | 0.0 | 6.50 Comm | 0.011604 | 0.011604 | 0.011604 | 0.0 | 3.88 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.20 Other | | 0.03284 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1195817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195817 -516.49285 -516.49285 -34.957176 -452.41781 -405.74887 753.29515 -516.49285 0 1195900 -516.49574 -516.49574 -0.22240285 -0.33957555 4.8160463 -5.1436793 -516.49574 0 1196000 -516.49579 -516.49579 -0.61368372 -1.5044412 -2.0952798 1.7586698 -516.49579 0 1196100 -516.4958 -516.4958 -0.14381931 -0.03438468 -0.23185723 -0.16521602 -516.4958 0 1196200 -516.4958 -516.4958 -0.00029075416 -0.029805459 0.014593056 0.01434014 -516.4958 0 1196300 -516.4958 -516.4958 -1.1914816e-05 -0.0014926396 0.0017099804 -0.00025308516 -516.4958 0 1196400 -516.4958 -516.4958 -3.3347373e-05 -3.1276991e-05 -3.2871548e-05 -3.589358e-05 -516.4958 0 1196500 -516.4958 -516.4958 1.1009821e-07 7.3216383e-08 7.6973002e-08 1.8010525e-07 -516.4958 0 1196600 -516.4958 -516.4958 -9.7527612e-10 2.6274254e-08 -1.248834e-08 -1.6711742e-08 -516.4958 0 1196602 -516.4958 -516.4958 -9.1377515e-09 -1.2339615e-08 -9.0589465e-09 -6.0146931e-09 -516.4958 0 Loop time of 0.418771 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 = -516.492848164 -516.495795067 -516.495795067 Force two-norm initial, final = 0.793277 1.44844e-11 Force max component initial, final = 0.598628 9.809e-12 Final line search alpha, max atom move = 1 9.809e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33553 | 0.33553 | 0.33553 | 0.0 | 80.12 Neigh | 0.01966 | 0.01966 | 0.01966 | 0.0 | 4.69 Comm | 0.015848 | 0.015848 | 0.015848 | 0.0 | 3.78 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.15 Other | | 0.04697 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1196602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196602 -516.48876 -516.48876 1.6230788 -318.96623 -303.25201 627.08748 -516.48876 0 1196700 -516.49058 -516.49058 -4.2791399 -5.7638785 1.3031442 -8.3766854 -516.49058 0 1196800 -516.49058 -516.49058 2.4127783 4.4284895 0.60273193 2.2071135 -516.49058 0 1196900 -516.49058 -516.49058 -0.69465937 -0.82416358 -0.81675053 -0.44306401 -516.49058 0 1197000 -516.49058 -516.49058 0.0053245067 0.006941756 5.5726811e-05 0.0089760374 -516.49058 0 1197100 -516.49058 -516.49058 0.0018127107 0.0072402687 0.0029393132 -0.00474145 -516.49058 0 1197200 -516.49058 -516.49058 9.5728325e-07 9.1688524e-06 -1.1517987e-05 5.2209839e-06 -516.49058 0 1197300 -516.49058 -516.49058 -1.2439422e-06 -1.6307936e-05 -2.3398292e-06 1.4915939e-05 -516.49058 0 1197400 -516.49058 -516.49058 -9.9653294e-08 -2.3291954e-07 -1.7421173e-08 -4.8619164e-08 -516.49058 0 1197470 -516.49058 -516.49058 -1.512483e-08 3.3292986e-09 -2.7111436e-08 -2.1592353e-08 -516.49058 0 Loop time of 0.440362 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.48875875 -516.490581236 -516.490581236 Force two-norm initial, final = 0.6298 2.8142e-11 Force max component initial, final = 0.498439 2.15543e-11 Final line search alpha, max atom move = 1 2.15543e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35905 | 0.35905 | 0.35905 | 0.0 | 81.53 Neigh | 0.014771 | 0.014771 | 0.014771 | 0.0 | 3.35 Comm | 0.016268 | 0.016268 | 0.016268 | 0.0 | 3.69 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.16 Other | | 0.04945 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1197470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197470 -516.49982 -516.49982 -25.119023 -238.3252 -237.90516 400.87329 -516.49982 0 1197500 -516.50044 -516.50044 -1.3624208 -7.9603914 -2.1791422 6.0522711 -516.50044 0 1197600 -516.5005 -516.5005 4.1519144 2.9825408 20.611644 -11.138442 -516.5005 0 1197700 -516.5005 -516.5005 0.72590925 0.60164507 1.3240141 0.25206854 -516.5005 0 1197800 -516.5005 -516.5005 0.00036545197 -0.094426538 0.075361341 0.020161554 -516.5005 0 1197900 -516.5005 -516.5005 0.0021149748 6.4881676e-05 0.0086799432 -0.0023999006 -516.5005 0 1197912 -516.5005 -516.5005 0.0042374157 -0.011823922 0.028849152 -0.0043129827 -516.5005 0 Loop time of 0.235121 on 1 procs for 442 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 = -516.499818628 -516.500500323 -516.500500323 Force two-norm initial, final = 0.42881 2.64418e-05 Force max component initial, final = 0.318684 2.29371e-05 Final line search alpha, max atom move = 1 2.29371e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18521 | 0.18521 | 0.18521 | 0.0 | 78.77 Neigh | 0.014387 | 0.014387 | 0.014387 | 0.0 | 6.12 Comm | 0.0090578 | 0.0090578 | 0.0090578 | 0.0 | 3.85 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.15 Other | | 0.02602 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1197912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197912 -516.51729 -516.51729 -69.27665 -202.29089 -189.42274 183.88368 -516.51729 0 1198000 -516.51743 -516.51743 -5.1132237 -21.576401 -2.7734117 9.0101416 -516.51743 0 1198100 -516.51743 -516.51743 -0.14382219 -0.20702045 0.36641655 -0.59086266 -516.51743 0 1198200 -516.51743 -516.51743 -0.2048954 -0.34362186 -0.12194459 -0.14911973 -516.51743 0 1198300 -516.51743 -516.51743 -0.018898111 -0.022918803 -0.018128428 -0.015647103 -516.51743 0 1198400 -516.51743 -516.51743 -1.56622e-05 -4.3162654e-05 1.4478629e-05 -1.8302575e-05 -516.51743 0 1198500 -516.51743 -516.51743 -6.8148434e-07 2.0137097e-06 -3.6986433e-06 -3.5951942e-07 -516.51743 0 1198523 -516.51743 -516.51743 9.9018678e-09 7.3206282e-08 2.3257735e-08 -6.6758414e-08 -516.51743 0 Loop time of 0.31857 on 1 procs for 611 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 = -516.51728616 -516.517427707 -516.517427707 Force two-norm initial, final = 0.268855 1.0842e-10 Force max component initial, final = 0.160827 5.82038e-11 Final line search alpha, max atom move = 1 5.82038e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.258 | 0.258 | 0.258 | 0.0 | 80.99 Neigh | 0.0098615 | 0.0098615 | 0.0098615 | 0.0 | 3.10 Comm | 0.012227 | 0.012227 | 0.012227 | 0.0 | 3.84 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.16 Other | | 0.03786 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1198523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198523 -516.5337 -516.5337 -123.01677 -209.60195 -138.12738 -21.320986 -516.5337 0 1198600 -516.53371 -516.53371 0.13920072 0.47116089 -0.24087406 0.18731534 -516.53371 0 1198700 -516.53371 -516.53371 0.11508605 0.0015887168 0.30062914 0.043040287 -516.53371 0 1198800 -516.53371 -516.53371 0.016696383 0.039359734 0.053627512 -0.042898097 -516.53371 0 1198900 -516.53371 -516.53371 0.025958273 -0.029831766 0.058758266 0.048948319 -516.53371 0 1199000 -516.53371 -516.53371 2.5033621e-05 7.1417708e-05 -3.9682163e-08 3.722839e-06 -516.53371 0 1199002 -516.53371 -516.53371 0.00035552681 0.00047663307 0.00020308851 0.00038685885 -516.53371 0 Loop time of 0.230231 on 1 procs for 479 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 = -516.533702784 -516.533709639 -516.533709639 Force two-norm initial, final = 0.200309 5.24366e-07 Force max component initial, final = 0.166638 3.7893e-07 Final line search alpha, max atom move = 1 3.7893e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19391 | 0.19391 | 0.19391 | 0.0 | 84.22 Neigh | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.21 Comm | 0.0081837 | 0.0081837 | 0.0081837 | 0.0 | 3.55 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.17 Other | | 0.02719 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1199002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199002 -516.54222 -516.54222 -131.25132 -187.73703 -74.867882 -131.14906 -516.54222 0 1199100 -516.54227 -516.54227 0.60581765 2.2654025 -0.70409042 0.2561409 -516.54227 0 1199200 -516.54227 -516.54227 0.16415814 -0.30500611 -0.0003648787 0.7978454 -516.54227 0 1199300 -516.54227 -516.54227 -0.24740801 -0.38083692 -0.43557626 0.074189154 -516.54227 0 1199400 -516.54227 -516.54227 0.0095915429 0.012481888 0.0081912575 0.008101483 -516.54227 0 1199500 -516.54227 -516.54227 0.0056761265 0.0070954267 0.0069442747 0.0029886779 -516.54227 0 1199600 -516.54227 -516.54227 0.00028092233 0.00083534416 0.00071258189 -0.00070515906 -516.54227 0 1199700 -516.54227 -516.54227 -0.00030436855 0.00020444858 -0.00035169006 -0.00076586416 -516.54227 0 1199800 -516.54227 -516.54227 1.2082402e-05 9.5732816e-05 -7.2646529e-05 1.316092e-05 -516.54227 0 1199900 -516.54227 -516.54227 1.6918484e-06 -1.2557152e-05 1.3385806e-05 4.2468914e-06 -516.54227 0 1200000 -516.54227 -516.54227 -8.369178e-08 -1.5007612e-07 -4.5815788e-08 -5.5183432e-08 -516.54227 0 1200028 -516.54227 -516.54227 -5.1670436e-08 -8.7095824e-08 -1.8341505e-08 -4.9573978e-08 -516.54227 0 Loop time of 0.450325 on 1 procs for 1026 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 = -516.542215286 -516.542272209 -516.542272209 Force two-norm initial, final = 0.194048 8.32056e-11 Force max component initial, final = 0.149245 6.92362e-11 Final line search alpha, max atom move = 1 6.92362e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37838 | 0.37838 | 0.37838 | 0.0 | 84.02 Neigh | 0.003864 | 0.003864 | 0.003864 | 0.0 | 0.86 Comm | 0.016062 | 0.016062 | 0.016062 | 0.0 | 3.57 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.17 Other | | 0.05111 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200028 -516.54014 -516.54014 35.704121 50.598767 18.950639 37.562957 -516.54014 0 1200100 -516.54015 -516.54015 -1.5006371 -1.6784692 -2.4767823 -0.3466598 -516.54015 0 1200200 -516.54015 -516.54015 -0.37242885 -0.32134432 -0.30542696 -0.49051527 -516.54015 0 1200300 -516.54015 -516.54015 -0.06234165 -0.069064355 -0.055128288 -0.062832307 -516.54015 0 1200400 -516.54015 -516.54015 0.014345961 0.034507931 -0.0062561646 0.014786116 -516.54015 0 1200500 -516.54015 -516.54015 -0.0025768253 -0.0010802942 -0.0042071129 -0.0024430688 -516.54015 0 1200600 -516.54015 -516.54015 4.9105514e-06 -5.4169573e-05 1.9869365e-05 4.9031863e-05 -516.54015 0 1200700 -516.54015 -516.54015 -4.1168791e-10 1.3564639e-08 -8.8509072e-09 -5.9487954e-09 -516.54015 0 1200741 -516.54015 -516.54015 2.3429868e-08 3.2403481e-08 2.3458283e-09 3.5540294e-08 -516.54015 0 Loop time of 0.312198 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 = -516.540143686 -516.540148344 -516.540148344 Force two-norm initial, final = 0.053072 3.84736e-11 Force max component initial, final = 0.0402211 2.82515e-11 Final line search alpha, max atom move = 1 2.82515e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26398 | 0.26398 | 0.26398 | 0.0 | 84.56 Neigh | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.39 Comm | 0.01106 | 0.01106 | 0.01106 | 0.0 | 3.54 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.16 Other | | 0.03532 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1200741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200741 -516.52782 -516.52782 147.24649 218.57697 103.5515 119.61101 -516.52782 0 1200800 -516.52787 -516.52787 -0.77213681 -1.2602884 -1.2250326 0.16891055 -516.52787 0 1200900 -516.52787 -516.52787 0.023589932 0.10619319 0.13209718 -0.16752058 -516.52787 0 1201000 -516.52787 -516.52787 -0.010130736 0.05427111 -0.09713104 0.012467721 -516.52787 0 1201100 -516.52787 -516.52787 0.00048687937 0.00070470755 -0.0001901519 0.00094608244 -516.52787 0 1201200 -516.52787 -516.52787 -1.8249058e-05 -1.6544486e-05 -1.6040515e-05 -2.2162174e-05 -516.52787 0 1201256 -516.52787 -516.52787 -3.7897086e-07 -4.7834999e-07 -8.033421e-07 1.4477952e-07 -516.52787 0 Loop time of 0.229925 on 1 procs for 515 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 = -516.527819623 -516.527870609 -516.527870609 Force two-norm initial, final = 0.216283 1.66751e-09 Force max component initial, final = 0.173751 6.38643e-10 Final line search alpha, max atom move = 1 6.38643e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19228 | 0.19228 | 0.19228 | 0.0 | 83.63 Neigh | 0.0023999 | 0.0023999 | 0.0023999 | 0.0 | 1.04 Comm | 0.008538 | 0.008538 | 0.008538 | 0.0 | 3.71 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.04 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.17 Other | | 0.02624 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201256 -516.51042 -516.51042 103.4023 204.47597 158.82485 -53.093916 -516.51042 0 1201300 -516.51044 -516.51044 -0.33434604 -1.1155771 -0.32960386 0.4421428 -516.51044 0 1201400 -516.51044 -516.51044 -0.15827029 0.14302765 0.11699527 -0.73483379 -516.51044 0 1201500 -516.51044 -516.51044 -0.014135658 -0.053942013 0.057021285 -0.045486246 -516.51044 0 1201600 -516.51044 -516.51044 0.0001949141 0.019641493 -0.016415223 -0.0026415279 -516.51044 0 1201700 -516.51044 -516.51044 0.00046803811 0.0014774405 -0.00043829372 0.00036496756 -516.51044 0 1201800 -516.51044 -516.51044 0.00050310492 0.00034129666 0.001364446 -0.00019642793 -516.51044 0 1201900 -516.51044 -516.51044 2.6481058e-06 3.9530058e-06 1.0321788e-05 -6.3304767e-06 -516.51044 0 1202000 -516.51044 -516.51044 1.1130717e-07 9.5094381e-08 7.4319208e-09 2.3139521e-07 -516.51044 0 1202017 -516.51044 -516.51044 -1.0298605e-05 -9.9982032e-06 -1.0994723e-05 -9.9028889e-06 -516.51044 0 Loop time of 0.355446 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 = -516.510418978 -516.510439187 -516.510439187 Force two-norm initial, final = 0.210715 1.42261e-08 Force max component initial, final = 0.162557 8.74085e-09 Final line search alpha, max atom move = 1 8.74085e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2982 | 0.2982 | 0.2982 | 0.0 | 83.89 Neigh | 0.001941 | 0.001941 | 0.001941 | 0.0 | 0.55 Comm | 0.012898 | 0.012898 | 0.012898 | 0.0 | 3.63 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.04 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.17 Other | | 0.04168 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1202017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202017 -516.49506 -516.49506 64.964918 226.28724 209.51823 -240.91072 -516.49506 0 1202100 -516.49533 -516.49533 55.458137 64.950013 85.205972 16.218426 -516.49533 0 1202200 -516.49533 -516.49533 0.20022965 0.048660607 0.27158416 0.28044419 -516.49533 0 1202300 -516.49533 -516.49533 0.097236132 0.098127531 0.012235145 0.18134572 -516.49533 0 1202400 -516.49533 -516.49533 -0.010780103 -0.011666151 -0.0025058811 -0.018168277 -516.49533 0 1202500 -516.49533 -516.49533 -6.9744195e-05 -0.00038262669 0.00049159362 -0.00031819951 -516.49533 0 1202600 -516.49533 -516.49533 -1.3326113e-07 2.5663052e-07 -8.3555217e-07 1.7913826e-07 -516.49533 0 1202682 -516.49533 -516.49533 2.1743138e-08 9.6423975e-08 -3.9205377e-08 8.0108143e-09 -516.49533 0 Loop time of 0.335387 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 = -516.495063192 -516.495331514 -516.495331514 Force two-norm initial, final = 0.317423 8.43151e-11 Force max component initial, final = 0.191531 7.66541e-11 Final line search alpha, max atom move = 1 7.66541e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2734 | 0.2734 | 0.2734 | 0.0 | 81.52 Neigh | 0.011553 | 0.011553 | 0.011553 | 0.0 | 3.44 Comm | 0.012439 | 0.012439 | 0.012439 | 0.0 | 3.71 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.16 Other | | 0.03737 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1202682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202682 -516.48942 -516.48942 37.955851 291.20976 256.92642 -434.26862 -516.48942 0 1202700 -516.49018 -516.49018 4.8950764 -76.916162 59.162619 32.438772 -516.49018 0 1202800 -516.49036 -516.49036 11.90833 17.702715 15.819502 2.2027734 -516.49036 0 1202900 -516.49036 -516.49036 -0.25843738 -0.32786338 -0.20808455 -0.23936421 -516.49036 0 1203000 -516.49036 -516.49036 -0.019955273 0.028643815 -0.078909208 -0.0096004267 -516.49036 0 1203020 -516.49036 -516.49036 -0.035551782 -0.075877365 -0.034214314 0.0034363321 -516.49036 0 Loop time of 0.18717 on 1 procs for 338 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 = -516.489421903 -516.490359156 -516.490359156 Force two-norm initial, final = 0.476371 7.51795e-05 Force max component initial, final = 0.34525 6.03135e-05 Final line search alpha, max atom move = 1 6.03135e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1444 | 0.1444 | 0.1444 | 0.0 | 77.15 Neigh | 0.0143 | 0.0143 | 0.0143 | 0.0 | 7.64 Comm | 0.0075488 | 0.0075488 | 0.0075488 | 0.0 | 4.03 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.04 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.16 Other | | 0.02055 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1203020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203020 -516.50151 -516.50151 17.28137 375.11988 320.81896 -644.09473 -516.50151 0 1203100 -516.5037 -516.5037 22.802585 -0.58817148 48.350987 20.64494 -516.5037 0 1203200 -516.50376 -516.50376 -0.47490815 -0.42259365 -0.8950053 -0.10712551 -516.50376 0 1203300 -516.50376 -516.50376 -0.12587258 -0.34767915 -0.17263861 0.1427 -516.50376 0 1203400 -516.50376 -516.50376 0.027574854 0.049720566 -0.004625983 0.037629978 -516.50376 0 1203500 -516.50376 -516.50376 0.00863844 0.0033645545 0.022105651 0.00044511413 -516.50376 0 1203600 -516.50376 -516.50376 0.00029973239 0.0012757227 0.00083484657 -0.0012113721 -516.50376 0 1203700 -516.50376 -516.50376 2.4170509e-05 0.00011860799 9.9677928e-05 -0.0001457744 -516.50376 0 1203800 -516.50376 -516.50376 3.8877627e-08 2.749268e-07 4.5750882e-07 -6.1580274e-07 -516.50376 0 1203895 -516.50376 -516.50376 -1.845854e-09 6.3201211e-10 -3.8898138e-09 -2.2797602e-09 -516.50376 0 Loop time of 0.420495 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.501509246 -516.503764376 -516.503764376 Force two-norm initial, final = 0.665679 5.57751e-12 Force max component initial, final = 0.512012 3.09127e-12 Final line search alpha, max atom move = 1 3.09127e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34381 | 0.34381 | 0.34381 | 0.0 | 81.76 Neigh | 0.01464 | 0.01464 | 0.01464 | 0.0 | 3.48 Comm | 0.015528 | 0.015528 | 0.015528 | 0.0 | 3.69 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.16 Other | | 0.04572 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 1203895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203895 -516.53667 -516.53667 56.925304 490.42053 400.50647 -720.15109 -516.53667 0 1203900 -516.53822 -516.53822 98.313034 -154.14781 203.21057 245.87634 -516.53822 0 1204000 -516.53923 -516.53923 34.755793 68.22331 31.631164 4.4129049 -516.53923 0 1204100 -516.53925 -516.53925 -3.9906908 -2.8036943 -4.4471327 -4.7212455 -516.53925 0 1204200 -516.53925 -516.53925 -0.096942537 -0.0093789044 -0.033468875 -0.24797983 -516.53925 0 1204300 -516.53925 -516.53925 0.018241555 0.017995916 0.018817658 0.01791109 -516.53925 0 1204400 -516.53925 -516.53925 0.00081692638 -0.00041350345 -0.0036149203 0.0064792028 -516.53925 0 1204443 -516.53925 -516.53925 -4.897409e-05 7.3052519e-05 -0.00040293404 0.00018295926 -516.53925 0 Loop time of 0.264483 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.53667494 -516.53924939 -516.53924939 Force two-norm initial, final = 0.784226 3.75248e-07 Force max component initial, final = 0.572356 3.20161e-07 Final line search alpha, max atom move = 1 3.20161e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20996 | 0.20996 | 0.20996 | 0.0 | 79.39 Neigh | 0.016388 | 0.016388 | 0.016388 | 0.0 | 6.20 Comm | 0.009959 | 0.009959 | 0.009959 | 0.0 | 3.77 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.15 Other | | 0.02768 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 1204443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204443 -516.58518 -516.58518 219.01492 705.64429 443.59732 -492.19683 -516.58518 0 1204500 -516.5863 -516.5863 -1.8861818 0.60144861 -5.1194309 -1.140563 -516.5863 0 1204600 -516.58636 -516.58636 1.4193756 2.6814196 1.0260747 0.55063247 -516.58636 0 1204700 -516.58636 -516.58636 -1.1150575 -0.86937581 0.62266536 -3.0984622 -516.58636 0 1204800 -516.58636 -516.58636 0.29310895 0.81881157 0.30464158 -0.2441263 -516.58636 0 1204900 -516.58636 -516.58636 0.0024870143 -0.0074927836 0.017023942 -0.0020701156 -516.58636 0 1205000 -516.58636 -516.58636 0.0016067992 -0.0041253557 -0.0049002738 0.013846027 -516.58636 0 1205039 -516.58636 -516.58636 -6.1912453e-05 0.00029390624 0.00012148551 -0.00060112911 -516.58636 0 Loop time of 0.286401 on 1 procs for 596 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 = -516.585179426 -516.586355866 -516.586355866 Force two-norm initial, final = 0.779926 9.99751e-07 Force max component initial, final = 0.560744 4.77834e-07 Final line search alpha, max atom move = 1 4.77834e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23151 | 0.23151 | 0.23151 | 0.0 | 80.83 Neigh | 0.013304 | 0.013304 | 0.013304 | 0.0 | 4.65 Comm | 0.010396 | 0.010396 | 0.010396 | 0.0 | 3.63 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.16 Other | | 0.03064 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1205039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205039 -516.63173 -516.63173 408.61301 1037.1721 419.82556 -231.15858 -516.63173 0 1205100 -516.63212 -516.63212 12.330492 20.039125 -0.82314975 17.7755 -516.63212 0 1205200 -516.63212 -516.63212 -0.16282953 -0.1208831 -0.054451868 -0.3131536 -516.63212 0 1205300 -516.63212 -516.63212 0.43042395 0.96476771 -0.0099160759 0.33642021 -516.63212 0 1205400 -516.63212 -516.63212 0.011506205 -0.0062023239 0.0014531205 0.039267818 -516.63212 0 1205500 -516.63212 -516.63212 7.3528564e-05 -0.00018341538 0.00032559599 7.8405079e-05 -516.63212 0 1205600 -516.63212 -516.63212 2.5487932e-06 7.6684917e-07 3.9634973e-06 2.9160332e-06 -516.63212 0 1205652 -516.63212 -516.63212 1.9800264e-08 -6.9118248e-09 1.6490208e-08 4.9822408e-08 -516.63212 0 Loop time of 0.287271 on 1 procs for 613 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 = -516.631732481 -516.632124414 -516.632124414 Force two-norm initial, final = 0.91014 4.6815e-11 Force max component initial, final = 0.824215 3.96073e-11 Final line search alpha, max atom move = 1 3.96073e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23568 | 0.23568 | 0.23568 | 0.0 | 82.04 Neigh | 0.0093937 | 0.0093937 | 0.0093937 | 0.0 | 3.27 Comm | 0.010453 | 0.010453 | 0.010453 | 0.0 | 3.64 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.03 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.17 Other | | 0.03116 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1205652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205652 -516.66803 -516.66803 316.99439 888.08268 301.70202 -238.80154 -516.66803 0 1205700 -516.66839 -516.66839 -4.659635 3.1637701 -10.727761 -6.4149138 -516.66839 0 1205800 -516.6684 -516.6684 -0.056871379 0.22682746 -0.30580458 -0.091637016 -516.6684 0 1205900 -516.6684 -516.6684 -0.051930234 -0.086157 -0.27981931 0.21018561 -516.6684 0 1206000 -516.6684 -516.6684 -0.0010869797 -0.0015740531 0.0021625484 -0.0038494345 -516.6684 0 1206100 -516.6684 -516.6684 3.5478553e-08 -2.5138985e-08 1.6740265e-07 -3.5828009e-08 -516.6684 0 1206188 -516.6684 -516.6684 9.1636748e-09 2.6248683e-08 -1.2779462e-10 1.3701362e-09 -516.6684 0 Loop time of 0.242235 on 1 procs for 536 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 = -516.668033622 -516.668404814 -516.668404814 Force two-norm initial, final = 0.771938 2.86391e-11 Force max component initial, final = 0.705866 2.08595e-11 Final line search alpha, max atom move = 1 2.08595e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19614 | 0.19614 | 0.19614 | 0.0 | 80.97 Neigh | 0.0083613 | 0.0083613 | 0.0083613 | 0.0 | 3.45 Comm | 0.0091643 | 0.0091643 | 0.0091643 | 0.0 | 3.78 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.03 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.17 Other | | 0.02809 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1206188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206188 -516.69635 -516.69635 144.16013 574.08617 172.78364 -314.38941 -516.69635 0 1206200 -516.69674 -516.69674 -28.692164 -8.4127691 -26.922843 -50.740879 -516.69674 0 1206300 -516.69684 -516.69684 3.1574194 2.9693677 2.2197013 4.2831892 -516.69684 0 1206400 -516.69684 -516.69684 -2.4936093 2.3253772 -7.401077 -2.4051281 -516.69684 0 1206499 -516.69684 -516.69684 -0.010782879 -0.008134369 -0.077188169 0.052973902 -516.69684 0 Loop time of 0.134293 on 1 procs for 311 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 = -516.696347335 -516.696843889 -516.696843889 Force two-norm initial, final = 0.544344 9.16302e-05 Force max component initial, final = 0.456356 6.13604e-05 Final line search alpha, max atom move = 1 6.13604e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10329 | 0.10329 | 0.10329 | 0.0 | 76.92 Neigh | 0.0089209 | 0.0089209 | 0.0089209 | 0.0 | 6.64 Comm | 0.0058489 | 0.0058489 | 0.0058489 | 0.0 | 4.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.03 Modify | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.17 Other | | 0.01597 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1206499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206499 -516.71857 -516.71857 -97.384742 118.12797 43.647357 -453.92955 -516.71857 0 1206500 -516.7186 -516.7186 76.099388 116.91085 90.736244 20.651072 -516.7186 0 1206600 -516.71948 -516.71948 -14.358222 12.37269 -36.101302 -19.346053 -516.71948 0 1206700 -516.71948 -516.71948 0.44822999 -0.80529743 0.48867162 1.6613158 -516.71948 0 1206800 -516.71948 -516.71948 0.41447512 1.6170531 -0.42435878 0.050731087 -516.71948 0 1206900 -516.71948 -516.71948 0.0027037263 0.0039478292 0.0043164922 -0.00015314266 -516.71948 0 1206916 -516.71948 -516.71948 0.0022694706 0.017848212 -0.0056915049 -0.0053482951 -516.71948 0 Loop time of 0.179128 on 1 procs for 417 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 = -516.718565744 -516.719481284 -516.719481284 Force two-norm initial, final = 0.392034 1.61769e-05 Force max component initial, final = 0.360848 1.41856e-05 Final line search alpha, max atom move = 1 1.41856e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13699 | 0.13699 | 0.13699 | 0.0 | 76.48 Neigh | 0.012796 | 0.012796 | 0.012796 | 0.0 | 7.14 Comm | 0.0076935 | 0.0076935 | 0.0076935 | 0.0 | 4.29 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.04 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.18 Other | | 0.02126 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206916 -516.7354 -516.7354 -284.77375 -276.12848 -20.685427 -557.50733 -516.7354 0 1207000 -516.73676 -516.73676 8.6267672 -19.755222 50.901419 -5.265895 -516.73676 0 1207100 -516.73678 -516.73678 0.026731056 -0.83698443 0.17128782 0.74588978 -516.73678 0 1207200 -516.73678 -516.73678 -2.2799058 -2.1721997 -0.99308416 -3.6744335 -516.73678 0 1207300 -516.73678 -516.73678 0.23563788 0.31435302 0.39147683 0.0010837986 -516.73678 0 1207400 -516.73678 -516.73678 0.00046686115 -0.0019017425 -0.00057796472 0.0038802907 -516.73678 0 1207457 -516.73678 -516.73678 -1.2671624e-05 -0.00010744811 -3.1154913e-05 0.00010058815 -516.73678 0 Loop time of 0.238754 on 1 procs for 541 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 = -516.735398379 -516.736782165 -516.736782165 Force two-norm initial, final = 0.51432 1.20523e-07 Force max component initial, final = 0.443127 8.53877e-08 Final line search alpha, max atom move = 1 8.53877e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1809 | 0.1809 | 0.1809 | 0.0 | 75.77 Neigh | 0.017959 | 0.017959 | 0.017959 | 0.0 | 7.52 Comm | 0.010544 | 0.010544 | 0.010544 | 0.0 | 4.42 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.17 Other | | 0.02887 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 1207457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207457 -516.74996 -516.74996 -406.27901 -543.47087 -72.19018 -603.176 -516.74996 0 1207500 -516.75144 -516.75144 29.311226 17.530457 57.428819 12.974402 -516.75144 0 1207600 -516.75153 -516.75153 -3.3163551 0.21924986 -9.0947273 -1.0735879 -516.75153 0 1207700 -516.75153 -516.75153 -0.044689062 -0.30462703 1.3761811 -1.2056212 -516.75153 0 1207800 -516.75153 -516.75153 0.015584701 -0.07390675 0.081848425 0.038812426 -516.75153 0 1207900 -516.75153 -516.75153 0.0054258237 0.0091468234 0.0076851537 -0.000554506 -516.75153 0 1208000 -516.75153 -516.75153 0.0024967555 0.0054580977 0.0013101429 0.00072202581 -516.75153 0 1208100 -516.75153 -516.75153 6.0656341e-05 4.167646e-05 0.00015113634 -1.0843772e-05 -516.75153 0 1208149 -516.75153 -516.75153 -6.850331e-05 -4.6778869e-05 -0.00013446441 -2.4266649e-05 -516.75153 0 Loop time of 0.307758 on 1 procs for 692 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.749963363 -516.751528853 -516.751528853 Force two-norm initial, final = 0.66477 1.40305e-07 Force max component initial, final = 0.4793 1.06812e-07 Final line search alpha, max atom move = 1 1.06812e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23804 | 0.23804 | 0.23804 | 0.0 | 77.35 Neigh | 0.01946 | 0.01946 | 0.01946 | 0.0 | 6.32 Comm | 0.012979 | 0.012979 | 0.012979 | 0.0 | 4.22 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.17 Other | | 0.03665 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 1208149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208149 -516.75558 -516.75558 -339.81656 -506.1047 -67.394396 -445.9506 -516.75558 0 1208200 -516.75636 -516.75636 -32.506822 12.362636 -40.787243 -69.095861 -516.75636 0 1208300 -516.75639 -516.75639 0.011202936 0.78608443 -0.57101966 -0.18145595 -516.75639 0 1208400 -516.75639 -516.75639 0.057116667 0.24378179 -0.22149826 0.14906648 -516.75639 0 1208500 -516.75639 -516.75639 0.0089749282 0.0015062537 0.0078651812 0.01755335 -516.75639 0 1208600 -516.75639 -516.75639 -0.00042116371 -0.00093017754 -0.00020452541 -0.00012878817 -516.75639 0 1208630 -516.75639 -516.75639 -0.0004284499 -0.00067571468 0.00045197943 -0.0010616144 -516.75639 0 Loop time of 0.223492 on 1 procs for 481 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 = -516.755576186 -516.756392338 -516.756392338 Force two-norm initial, final = 0.548903 1.07417e-06 Force max component initial, final = 0.402033 8.43212e-07 Final line search alpha, max atom move = 1 8.43212e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17796 | 0.17796 | 0.17796 | 0.0 | 79.63 Neigh | 0.012205 | 0.012205 | 0.012205 | 0.0 | 5.46 Comm | 0.0085719 | 0.0085719 | 0.0085719 | 0.0 | 3.84 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.16 Other | | 0.02433 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 1208630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208630 -516.74237 -516.74237 -400.98073 -732.41067 -126.01032 -344.5212 -516.74237 0 1208700 -516.74286 -516.74286 11.965634 24.253996 9.6391498 2.003757 -516.74286 0 1208800 -516.74288 -516.74288 0.17282504 -0.44742519 1.2626996 -0.29679924 -516.74288 0 1208881 -516.74288 -516.74288 -0.084807048 0.07601602 -0.14921233 -0.18122483 -516.74288 0 Loop time of 0.12787 on 1 procs for 251 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.742367023 -516.742875126 -516.742875126 Force two-norm initial, final = 0.655305 0.000208483 Force max component initial, final = 0.581655 0.000143895 Final line search alpha, max atom move = 1 0.000143895 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096284 | 0.096284 | 0.096284 | 0.0 | 75.30 Neigh | 0.012874 | 0.012874 | 0.012874 | 0.0 | 10.07 Comm | 0.0051911 | 0.0051911 | 0.0051911 | 0.0 | 4.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.15 Other | | 0.0133 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1208881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208881 -516.7083 -516.7083 -396.27899 -908.84876 -141.44222 -138.54601 -516.7083 0 1208900 -516.70845 -516.70845 -20.815744 -6.4627641 -24.834563 -31.149904 -516.70845 0 1209000 -516.70846 -516.70846 -0.61182129 -1.4269241 -0.47873572 0.070195906 -516.70846 0 1209100 -516.70846 -516.70846 -0.037459482 -0.010195634 -0.0051725358 -0.097010275 -516.70846 0 1209200 -516.70846 -516.70846 -0.00015847356 -0.00022423347 -3.717557e-05 -0.00021401164 -516.70846 0 1209300 -516.70846 -516.70846 9.459201e-07 6.1028393e-07 7.9362738e-07 1.433849e-06 -516.70846 0 1209365 -516.70846 -516.70846 3.9198011e-08 -6.5050322e-08 6.5469638e-08 1.1717472e-07 -516.70846 0 Loop time of 0.25634 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.708301318 -516.708460819 -516.708460819 Force two-norm initial, final = 0.738968 1.20048e-10 Force max component initial, final = 0.72158 9.30076e-11 Final line search alpha, max atom move = 1 9.30076e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20915 | 0.20915 | 0.20915 | 0.0 | 81.59 Neigh | 0.0077975 | 0.0077975 | 0.0077975 | 0.0 | 3.04 Comm | 0.0093257 | 0.0093257 | 0.0093257 | 0.0 | 3.64 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.16 Other | | 0.02956 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 1209365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209365 -516.76176 -516.76176 -347.64334 -128.04229 -60.528129 -854.35962 -516.76176 0 1209400 -516.76472 -516.76472 37.588579 -12.681952 -39.386249 164.83394 -516.76472 0 1209500 -516.76492 -516.76492 0.3944005 -1.4013743 5.2596152 -2.6750394 -516.76492 0 1209600 -516.76492 -516.76492 -3.3672263 -2.7219023 -6.7259551 -0.65382155 -516.76492 0 1209700 -516.76492 -516.76492 -0.083893786 -0.44256835 0.099753785 0.091133202 -516.76492 0 1209800 -516.76492 -516.76492 0.15579854 0.14532815 0.24171033 0.080357137 -516.76492 0 1209900 -516.76492 -516.76492 0.012605903 -0.015434792 0.0104788 0.042773701 -516.76492 0 1209955 -516.76492 -516.76492 -0.0027525081 -0.0039046309 -0.0039300645 -0.00042282903 -516.76492 0 Loop time of 0.312373 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.761755018 -516.764920746 -516.764920746 Force two-norm initial, final = 0.722904 9.00528e-06 Force max component initial, final = 0.678161 3.11865e-06 Final line search alpha, max atom move = 1 3.11865e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24902 | 0.24902 | 0.24902 | 0.0 | 79.72 Neigh | 0.01609 | 0.01609 | 0.01609 | 0.0 | 5.15 Comm | 0.011791 | 0.011791 | 0.011791 | 0.0 | 3.77 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.03 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.16 Other | | 0.03487 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 1209955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209955 -516.71555 -516.71555 -119.16919 -619.60632 28.099082 233.99965 -516.71555 0 1210000 -516.71588 -516.71588 23.942451 19.989832 19.482839 32.354682 -516.71588 0 1210100 -516.7159 -516.7159 -0.043474915 -0.04297292 0.01847782 -0.10592965 -516.7159 0 1210200 -516.7159 -516.7159 0.06607523 0.54870332 0.25842771 -0.60890534 -516.7159 0 1210300 -516.7159 -516.7159 0.0010870252 0.002631424 -0.0014555911 0.0020852428 -516.7159 0 1210400 -516.7159 -516.7159 -2.657133e-08 -5.0390779e-07 8.6191941e-08 3.3800186e-07 -516.7159 0 1210500 -516.7159 -516.7159 -9.8783514e-09 8.8455834e-09 -1.7270952e-08 -2.1209686e-08 -516.7159 0 1210578 -516.7159 -516.7159 -5.1451534e-09 -5.1493717e-09 -3.845194e-09 -6.4408946e-09 -516.7159 0 Loop time of 0.294112 on 1 procs for 623 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 = -516.715551291 -516.715901974 -516.715901974 Force two-norm initial, final = 0.530897 8.02577e-12 Force max component initial, final = 0.491664 5.11015e-12 Final line search alpha, max atom move = 1 5.11015e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23796 | 0.23796 | 0.23796 | 0.0 | 80.91 Neigh | 0.01155 | 0.01155 | 0.01155 | 0.0 | 3.93 Comm | 0.011012 | 0.011012 | 0.011012 | 0.0 | 3.74 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.03 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.17 Other | | 0.033 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 1210578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210578 -516.65701 -516.65701 -2.5734102 -484.24257 -13.416215 489.93855 -516.65701 0 1210600 -516.65803 -516.65803 33.648775 14.703396 -33.784018 120.02695 -516.65803 0 1210700 -516.65814 -516.65814 -1.1552184 -5.0951934 2.1083273 -0.47878908 -516.65814 0 1210800 -516.65814 -516.65814 -0.093210361 -0.24751408 0.34489749 -0.3770145 -516.65814 0 1210900 -516.65814 -516.65814 -0.013426634 0.0036063464 0.0042444891 -0.048130736 -516.65814 0 1211000 -516.65814 -516.65814 1.8248718e-05 0.00078243585 -0.0022313994 0.0015037097 -516.65814 0 1211100 -516.65814 -516.65814 2.9775046e-06 -1.6904153e-05 -1.3465202e-05 3.9301869e-05 -516.65814 0 1211200 -516.65814 -516.65814 -1.6042872e-07 2.1745286e-07 -1.2046875e-06 5.0594843e-07 -516.65814 0 1211265 -516.65814 -516.65814 1.2701274e-09 5.4744831e-09 8.1346307e-09 -9.7987315e-09 -516.65814 0 Loop time of 0.326898 on 1 procs for 687 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 = -516.657005661 -516.658144953 -516.658144953 Force two-norm initial, final = 0.562448 1.7185e-11 Force max component initial, final = 0.388765 7.77424e-12 Final line search alpha, max atom move = 1 7.77424e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2614 | 0.2614 | 0.2614 | 0.0 | 79.96 Neigh | 0.014825 | 0.014825 | 0.014825 | 0.0 | 4.54 Comm | 0.012684 | 0.012684 | 0.012684 | 0.0 | 3.88 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.17 Other | | 0.03734 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 1211265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211265 -516.59996 -516.59996 97.436729 -318.41059 -67.302216 678.02299 -516.59996 0 1211300 -516.602 -516.602 12.296413 11.686133 4.130719 21.072386 -516.602 0 1211400 -516.60219 -516.60219 -2.5955716 0.25013192 -1.7199099 -6.3169368 -516.60219 0 1211500 -516.60219 -516.60219 -5.0270503 -8.3948891 -3.6917645 -2.9944974 -516.60219 0 1211600 -516.60219 -516.60219 0.019391531 0.019278182 -0.030264175 0.069160586 -516.60219 0 1211688 -516.60219 -516.60219 0.00019869106 0.0091321641 -0.0041658765 -0.0043702144 -516.60219 0 Loop time of 0.250777 on 1 procs for 423 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 = -516.599960564 -516.602192556 -516.602192556 Force two-norm initial, final = 0.623604 1.11818e-05 Force max component initial, final = 0.538062 7.24942e-06 Final line search alpha, max atom move = 1 7.24942e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19094 | 0.19094 | 0.19094 | 0.0 | 76.14 Neigh | 0.019302 | 0.019302 | 0.019302 | 0.0 | 7.70 Comm | 0.010325 | 0.010325 | 0.010325 | 0.0 | 4.12 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.17 Other | | 0.02972 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211688 -516.55684 -516.55684 224.86162 -60.615586 -126.32721 861.52765 -516.55684 0 1211700 -516.55964 -516.55964 -21.847603 131.24657 18.491953 -215.28133 -516.55964 0 1211800 -516.56077 -516.56077 -16.339979 -11.871948 5.4903944 -42.638384 -516.56077 0 1211900 -516.56079 -516.56079 -0.44399511 0.51266739 3.4044303 -5.249083 -516.56079 0 1212000 -516.56079 -516.56079 -0.075827995 -0.20209388 -0.034265821 0.0088757154 -516.56079 0 1212100 -516.56079 -516.56079 -0.00044002864 0.0010859811 -0.00046468665 -0.0019413803 -516.56079 0 1212200 -516.56079 -516.56079 -2.1133864e-05 4.5771815e-05 -0.00014331267 3.4139261e-05 -516.56079 0 1212300 -516.56079 -516.56079 -5.6163063e-06 -7.2388215e-06 -4.6429695e-06 -4.9671278e-06 -516.56079 0 1212362 -516.56079 -516.56079 -1.5759136e-08 1.4385167e-08 -8.3209952e-09 -5.3341579e-08 -516.56079 0 Loop time of 0.358104 on 1 procs for 674 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 = -516.556844185 -516.560794993 -516.560794993 Force two-norm initial, final = 0.729019 5.53799e-11 Force max component initial, final = 0.683836 4.23387e-11 Final line search alpha, max atom move = 1 4.23387e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27576 | 0.27576 | 0.27576 | 0.0 | 77.00 Neigh | 0.025705 | 0.025705 | 0.025705 | 0.0 | 7.18 Comm | 0.01457 | 0.01457 | 0.01457 | 0.0 | 4.07 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.15 Other | | 0.0414 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 1212362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212362 -516.54153 -516.54153 331.97028 224.02025 -163.80592 935.69652 -516.54153 0 1212400 -516.54551 -516.54551 -159.06269 -144.77089 -210.21657 -122.2006 -516.54551 0 1212500 -516.54601 -516.54601 19.113418 38.632581 -20.902058 39.609732 -516.54601 0 1212600 -516.54604 -516.54604 0.86517879 0.56981469 0.96668736 1.0590343 -516.54604 0 1212700 -516.54604 -516.54604 -0.10689826 0.17046562 -0.4955676 0.0044072126 -516.54604 0 1212800 -516.54604 -516.54604 0.092031943 0.090394701 0.03425379 0.15144734 -516.54604 0 1212900 -516.54604 -516.54604 0.10656811 -0.022335169 0.10830324 0.23373626 -516.54604 0 1213000 -516.54604 -516.54604 0.0013000451 0.0081872232 -0.0049415532 0.00065446553 -516.54604 0 1213100 -516.54604 -516.54604 -0.00086175672 -0.00057947013 -0.0012297718 -0.00077602824 -516.54604 0 1213171 -516.54604 -516.54604 -6.0331188e-06 -2.8701364e-05 -4.8708763e-05 5.9310771e-05 -516.54604 0 Loop time of 0.408363 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.541532479 -516.546035908 -516.546035908 Force two-norm initial, final = 0.812201 6.53728e-08 Force max component initial, final = 0.743 4.70975e-08 Final line search alpha, max atom move = 1 4.70975e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32381 | 0.32381 | 0.32381 | 0.0 | 79.30 Neigh | 0.023274 | 0.023274 | 0.023274 | 0.0 | 5.70 Comm | 0.015782 | 0.015782 | 0.015782 | 0.0 | 3.86 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.15 Other | | 0.04475 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213171 -516.54856 -516.54856 208.07535 213.69233 -186.3899 596.92361 -516.54856 0 1213200 -516.55005 -516.55005 -43.355207 -66.62586 -24.334963 -39.104798 -516.55005 0 1213300 -516.55022 -516.55022 -12.806213 -24.113546 -12.887683 -1.4174086 -516.55022 0 1213400 -516.55022 -516.55022 -0.057249258 -1.0201215 -0.51754993 1.3659237 -516.55022 0 1213500 -516.55022 -516.55022 0.41574122 0.34117908 0.66450653 0.24153806 -516.55022 0 1213600 -516.55022 -516.55022 -0.028602747 -0.02962419 -0.032585802 -0.02359825 -516.55022 0 1213700 -516.55022 -516.55022 -9.434042e-06 9.0688069e-06 -3.9578335e-05 2.207402e-06 -516.55022 0 1213800 -516.55022 -516.55022 1.2243414e-07 2.8775035e-07 2.1009112e-07 -1.3053905e-07 -516.55022 0 1213860 -516.55022 -516.55022 7.286984e-08 4.9022777e-08 8.2019646e-08 8.7567096e-08 -516.55022 0 Loop time of 0.352345 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 = -516.548563243 -516.550220784 -516.550220784 Force two-norm initial, final = 0.546965 1.03171e-10 Force max component initial, final = 0.474208 6.95647e-11 Final line search alpha, max atom move = 1 6.95647e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28556 | 0.28556 | 0.28556 | 0.0 | 81.04 Neigh | 0.013264 | 0.013264 | 0.013264 | 0.0 | 3.76 Comm | 0.013179 | 0.013179 | 0.013179 | 0.0 | 3.74 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.03 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.17 Other | | 0.03965 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1213860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213860 -516.559 -516.559 113.94545 188.49267 -193.3941 346.73779 -516.559 0 1213900 -516.55948 -516.55948 3.2425509 10.279794 3.8856884 -4.4378297 -516.55948 0 1214000 -516.55951 -516.55951 -1.8827212 -2.8091426 -0.34202139 -2.4969997 -516.55951 0 1214100 -516.55951 -516.55951 0.057820664 -0.10743346 0.35333978 -0.072444324 -516.55951 0 1214200 -516.55951 -516.55951 0.042172738 0.085579748 0.061934992 -0.020996526 -516.55951 0 1214300 -516.55951 -516.55951 -0.0076285842 -0.0093351429 -0.0021980585 -0.011352551 -516.55951 0 1214310 -516.55951 -516.55951 -0.00149731 -0.0034845343 0.0034950277 -0.0045024232 -516.55951 0 Loop time of 0.230742 on 1 procs for 450 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 = -516.559002043 -516.559514296 -516.559514296 Force two-norm initial, final = 0.360282 5.76665e-06 Force max component initial, final = 0.275523 3.57763e-06 Final line search alpha, max atom move = 1 3.57763e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18391 | 0.18391 | 0.18391 | 0.0 | 79.70 Neigh | 0.012342 | 0.012342 | 0.012342 | 0.0 | 5.35 Comm | 0.0087171 | 0.0087171 | 0.0087171 | 0.0 | 3.78 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.04 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.16 Other | | 0.02531 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1214310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214310 -516.56241 -516.56241 43.377411 80.984063 -61.511005 110.65917 -516.56241 0 1214400 -516.56247 -516.56247 -2.2854964 -3.9029275 -1.1249907 -1.8285711 -516.56247 0 1214500 -516.56247 -516.56247 0.017866057 0.648503 -0.023560237 -0.57134459 -516.56247 0 1214600 -516.56247 -516.56247 -0.0043504634 -0.0033136268 -0.0054565728 -0.0042811906 -516.56247 0 1214678 -516.56247 -516.56247 -0.00019156635 -0.00015557645 -0.00017101444 -0.00024810817 -516.56247 0 Loop time of 0.202195 on 1 procs for 368 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 = -516.562414161 -516.562465778 -516.562465778 Force two-norm initial, final = 0.122695 3.68828e-07 Force max component initial, final = 0.0879419 1.97174e-07 Final line search alpha, max atom move = 1 1.97174e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.167 | 0.167 | 0.167 | 0.0 | 82.59 Neigh | 0.0038104 | 0.0038104 | 0.0038104 | 0.0 | 1.88 Comm | 0.0072567 | 0.0072567 | 0.0072567 | 0.0 | 3.59 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.17 Other | | 0.02373 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1214678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214678 -516.55576 -516.55576 -69.099656 -138.16513 139.11355 -208.24739 -516.55576 0 1214700 -516.55593 -516.55593 -40.175065 -63.387934 -9.7701619 -47.367098 -516.55593 0 1214800 -516.55596 -516.55596 1.2491221 0.61024165 1.5377475 1.599377 -516.55596 0 1214900 -516.55596 -516.55596 0.1408049 0.17839553 0.063821793 0.18019738 -516.55596 0 1214946 -516.55596 -516.55596 0.0055849097 -0.022039099 0.0825195 -0.043725672 -516.55596 0 Loop time of 0.156114 on 1 procs for 268 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.555762524 -516.555959987 -516.555959987 Force two-norm initial, final = 0.233387 7.89947e-05 Force max component initial, final = 0.165503 6.55724e-05 Final line search alpha, max atom move = 1 6.55724e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12191 | 0.12191 | 0.12191 | 0.0 | 78.09 Neigh | 0.010306 | 0.010306 | 0.010306 | 0.0 | 6.60 Comm | 0.0060351 | 0.0060351 | 0.0060351 | 0.0 | 3.87 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.04 Modify | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.16 Other | | 0.01756 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214946 -516.54641 -516.54641 -112.54809 -160.21109 203.71791 -381.15109 -516.54641 0 1215000 -516.54711 -516.54711 -0.11833587 -11.424438 22.538617 -11.469187 -516.54711 0 1215100 -516.54715 -516.54715 0.079441979 -0.18929408 -4.8431191 5.2707391 -516.54715 0 1215200 -516.54715 -516.54715 -0.67704694 -1.0679683 -0.33351991 -0.62965257 -516.54715 0 1215300 -516.54715 -516.54715 -0.17372928 -0.32407551 0.22356431 -0.42067663 -516.54715 0 1215400 -516.54715 -516.54715 0.0056936812 0.0027582998 0.0013667412 0.012956003 -516.54715 0 1215500 -516.54715 -516.54715 -0.0012018744 -0.00051623174 -0.0013349983 -0.0017543931 -516.54715 0 1215522 -516.54715 -516.54715 -0.00029259008 -0.00049679379 -0.00070370039 0.00032272393 -516.54715 0 Loop time of 0.290323 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 = -516.546407053 -516.547147183 -516.547147183 Force two-norm initial, final = 0.378991 7.38631e-07 Force max component initial, final = 0.302893 5.59076e-07 Final line search alpha, max atom move = 1 5.59076e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23491 | 0.23491 | 0.23491 | 0.0 | 80.91 Neigh | 0.011633 | 0.011633 | 0.011633 | 0.0 | 4.01 Comm | 0.010763 | 0.010763 | 0.010763 | 0.0 | 3.71 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.16 Other | | 0.03246 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1215522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215522 -516.54664 -516.54664 -180.74965 -154.32636 202.3308 -590.25338 -516.54664 0 1215600 -516.54859 -516.54859 -22.576842 -63.063699 4.8840441 -9.5508719 -516.54859 0 1215700 -516.54862 -516.54862 -0.87352169 1.6537418 -1.9021575 -2.3721493 -516.54862 0 1215800 -516.54862 -516.54862 0.31520302 -0.92460295 1.5450865 0.32512553 -516.54862 0 1215900 -516.54862 -516.54862 -0.3627434 -0.09849492 0.021792752 -1.011528 -516.54862 0 1216000 -516.54862 -516.54862 -0.03799812 -0.0097800129 -0.023764166 -0.08045018 -516.54862 0 1216100 -516.54862 -516.54862 -0.0031089313 -0.011740478 0.069293272 -0.066879587 -516.54862 0 1216113 -516.54862 -516.54862 0.0092497537 -0.011925203 0.0068148234 0.032859641 -516.54862 0 Loop time of 0.323186 on 1 procs for 591 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 = -516.546639918 -516.548620596 -516.548620596 Force two-norm initial, final = 0.533995 3.95699e-05 Force max component initial, final = 0.468987 2.61085e-05 Final line search alpha, max atom move = 1 2.61085e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25479 | 0.25479 | 0.25479 | 0.0 | 78.84 Neigh | 0.019092 | 0.019092 | 0.019092 | 0.0 | 5.91 Comm | 0.012449 | 0.012449 | 0.012449 | 0.0 | 3.85 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.16 Other | | 0.03624 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1216113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216113 -516.56885 -516.56885 -286.28569 -160.22238 167.83648 -866.47116 -516.56885 0 1216200 -516.57299 -516.57299 -6.7108903 -8.8139056 4.0372408 -15.356006 -516.57299 0 1216300 -516.57303 -516.57303 1.9950295 -0.45308929 -0.26561923 6.7037971 -516.57303 0 1216400 -516.57303 -516.57303 -0.86778695 -1.1096323 -0.13794422 -1.3557843 -516.57303 0 1216500 -516.57303 -516.57303 0.94352947 0.58484342 1.3541997 0.89154528 -516.57303 0 1216600 -516.57303 -516.57303 -0.00049871916 -0.0041864624 0.0011455472 0.0015447577 -516.57303 0 1216700 -516.57303 -516.57303 -0.00023654733 -0.0004406747 -0.00089533498 0.00062636768 -516.57303 0 1216800 -516.57303 -516.57303 -2.022573e-06 -3.2845157e-07 -8.5805039e-06 2.8412365e-06 -516.57303 0 1216900 -516.57303 -516.57303 2.2482825e-09 -3.5868144e-08 1.0966761e-07 -6.7054622e-08 -516.57303 0 1217000 -516.57303 -516.57303 -6.9633397e-09 5.9613383e-09 -2.2653308e-08 -4.1980493e-09 -516.57303 0 1217004 -516.57303 -516.57303 7.5476474e-10 6.633963e-09 -5.8218139e-09 1.4521451e-09 -516.57303 0 Loop time of 0.427336 on 1 procs for 891 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.568848975 -516.573028774 -516.573028774 Force two-norm initial, final = 0.749919 8.5894e-12 Force max component initial, final = 0.688262 5.26801e-12 Final line search alpha, max atom move = 1 5.26801e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33931 | 0.33931 | 0.33931 | 0.0 | 79.40 Neigh | 0.022611 | 0.022611 | 0.022611 | 0.0 | 5.29 Comm | 0.016678 | 0.016678 | 0.016678 | 0.0 | 3.90 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.04 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.16 Other | | 0.04788 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 85 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217004 -516.61657 -516.61657 -177.61718 99.636186 108.57372 -741.06143 -516.61657 0 1217100 -516.61926 -516.61926 -11.130738 -5.6308555 -1.9470754 -25.814284 -516.61926 0 1217200 -516.61929 -516.61929 4.2652416 3.3861759 4.4070511 5.0024979 -516.61929 0 1217300 -516.61929 -516.61929 -0.056920122 -0.096347255 0.048700268 -0.12311338 -516.61929 0 1217400 -516.61929 -516.61929 -0.00055156195 9.2400097e-05 0.002671222 -0.0044183079 -516.61929 0 1217500 -516.61929 -516.61929 -5.7392604e-05 9.8660255e-05 -0.00018210582 -8.8732251e-05 -516.61929 0 1217600 -516.61929 -516.61929 -3.892474e-07 -2.0818487e-05 4.902134e-05 -2.9370596e-05 -516.61929 0 1217700 -516.61929 -516.61929 -7.7109082e-07 -1.1608988e-06 -4.4402437e-07 -7.0834934e-07 -516.61929 0 1217762 -516.61929 -516.61929 4.8131849e-09 1.770481e-08 1.0967725e-08 -1.4232979e-08 -516.61929 0 Loop time of 0.404523 on 1 procs for 758 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.616570982 -516.619288982 -516.619288982 Force two-norm initial, final = 0.635036 2.459e-11 Force max component initial, final = 0.588412 1.40542e-11 Final line search alpha, max atom move = 1 1.40542e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32131 | 0.32131 | 0.32131 | 0.0 | 79.43 Neigh | 0.022175 | 0.022175 | 0.022175 | 0.0 | 5.48 Comm | 0.015512 | 0.015512 | 0.015512 | 0.0 | 3.83 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.17 Other | | 0.04473 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1217762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217762 -516.673 -516.673 -58.69829 334.22675 53.172087 -563.49371 -516.673 0 1217800 -516.67445 -516.67445 11.259653 15.48254 1.3086747 16.987744 -516.67445 0 1217900 -516.67453 -516.67453 -0.9957917 -0.92061665 -1.2159624 -0.85079603 -516.67453 0 1218000 -516.67453 -516.67453 1.1826054 1.0907833 2.0153293 0.44170347 -516.67453 0 1218100 -516.67453 -516.67453 -0.077620888 -0.128565 -0.19852936 0.094231699 -516.67453 0 1218200 -516.67453 -516.67453 0.027930826 0.023528536 0.023597134 0.036666806 -516.67453 0 1218300 -516.67453 -516.67453 0.00017048405 0.00021136557 0.00012569043 0.00017439616 -516.67453 0 1218400 -516.67453 -516.67453 7.3036099e-06 5.4914655e-06 9.8597178e-06 6.5596464e-06 -516.67453 0 1218500 -516.67453 -516.67453 -8.2120711e-08 3.7652291e-08 -1.8852428e-07 -9.5490144e-08 -516.67453 0 1218554 -516.67453 -516.67453 -1.7603296e-09 -8.165242e-09 -6.3141106e-09 9.1983636e-09 -516.67453 0 Loop time of 0.594604 on 1 procs for 792 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.673003763 -516.674528443 -516.674528443 Force two-norm initial, final = 0.545696 1.40099e-11 Force max component initial, final = 0.447314 7.30256e-12 Final line search alpha, max atom move = 1 7.30256e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4687 | 0.4687 | 0.4687 | 0.0 | 78.83 Neigh | 0.014543 | 0.014543 | 0.014543 | 0.0 | 2.45 Comm | 0.034044 | 0.034044 | 0.034044 | 0.0 | 5.73 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.11 Other | | 0.07653 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218554 -516.72708 -516.72708 32.773426 482.41348 2.9577565 -387.05096 -516.72708 0 1218600 -516.72777 -516.72777 -18.999827 12.366263 -9.452113 -59.913631 -516.72777 0 1218700 -516.72781 -516.72781 -1.3366802 5.9964614 -6.9334741 -3.0730277 -516.72781 0 1218800 -516.72781 -516.72781 0.5077207 1.2498039 1.2354947 -0.96213652 -516.72781 0 1218900 -516.72781 -516.72781 0.062388763 -0.38520471 1.4980341 -0.92566311 -516.72781 0 1219000 -516.72781 -516.72781 0.0066252201 0.017943694 0.10361716 -0.10168519 -516.72781 0 1219100 -516.72781 -516.72781 0.010877348 -0.0011478699 0.021869468 0.011910444 -516.72781 0 1219200 -516.72781 -516.72781 0.00019261007 -0.00017127768 0.00036741378 0.00038169412 -516.72781 0 1219300 -516.72781 -516.72781 1.6736109e-07 7.174249e-06 -7.242513e-06 5.7034728e-07 -516.72781 0 1219400 -516.72781 -516.72781 1.2653488e-08 7.8669478e-10 1.8614472e-08 1.8559296e-08 -516.72781 0 1219416 -516.72781 -516.72781 2.2129893e-09 3.99249e-08 4.4034584e-11 -3.3329966e-08 -516.72781 0 Loop time of 0.479097 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 = -516.727084182 -516.727811426 -516.727811426 Force two-norm initial, final = 0.502897 4.17562e-11 Force max component initial, final = 0.382902 3.16819e-11 Final line search alpha, max atom move = 1 3.16819e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.381 | 0.381 | 0.381 | 0.0 | 79.53 Neigh | 0.024018 | 0.024018 | 0.024018 | 0.0 | 5.01 Comm | 0.018271 | 0.018271 | 0.018271 | 0.0 | 3.81 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.16 Other | | 0.0549 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9451 Ave neighs/atom = 81.4741 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219416 -516.76928 -516.76928 167.33138 680.45765 -33.264948 -145.19857 -516.76928 0 1219500 -516.76945 -516.76945 -0.61256667 -2.0699867 1.3420847 -1.109798 -516.76945 0 1219600 -516.76945 -516.76945 0.16518137 0.077040729 0.18640841 0.23209496 -516.76945 0 1219700 -516.76945 -516.76945 0.05703758 0.064116792 0.015437638 0.091558312 -516.76945 0 1219800 -516.76945 -516.76945 -0.012124499 -0.016598136 -0.019825497 5.0135049e-05 -516.76945 0 1219900 -516.76945 -516.76945 0.0031800603 0.00330976 0.0023489369 0.0038814838 -516.76945 0 1220000 -516.76945 -516.76945 6.9818707e-05 -4.4157041e-05 0.00028326138 -2.9648221e-05 -516.76945 0 1220075 -516.76945 -516.76945 -1.1861374e-05 -1.2041496e-05 -1.4134845e-05 -9.4077812e-06 -516.76945 0 Loop time of 0.338913 on 1 procs for 659 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 = -516.769278888 -516.769450953 -516.769450953 Force two-norm initial, final = 0.554448 1.83961e-08 Force max component initial, final = 0.54007 1.12205e-08 Final line search alpha, max atom move = 1 1.12205e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27948 | 0.27948 | 0.27948 | 0.0 | 82.46 Neigh | 0.0069196 | 0.0069196 | 0.0069196 | 0.0 | 2.04 Comm | 0.012217 | 0.012217 | 0.012217 | 0.0 | 3.60 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.16 Other | | 0.03965 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1220075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220075 -516.78893 -516.78893 303.32213 821.25487 -47.992093 136.7036 -516.78893 0 1220100 -516.78909 -516.78909 -7.225632 -11.389465 -10.104213 -0.18321799 -516.78909 0 1220200 -516.7891 -516.7891 -0.27165512 -0.2924302 -0.0085797147 -0.51395544 -516.7891 0 1220300 -516.7891 -516.7891 0.0062945306 -0.22488899 0.38848401 -0.14471143 -516.7891 0 1220400 -516.7891 -516.7891 0.080529753 0.030995485 0.068954773 0.141639 -516.7891 0 1220500 -516.7891 -516.7891 0.0035400976 0.00054176544 0.0072772232 0.0028013042 -516.7891 0 1220600 -516.7891 -516.7891 7.1676158e-06 1.0315161e-05 9.2601131e-06 1.9275729e-06 -516.7891 0 1220700 -516.7891 -516.7891 1.0183636e-07 1.2938407e-06 -1.3234612e-06 3.3512953e-07 -516.7891 0 1220724 -516.7891 -516.7891 -1.9867653e-08 -1.6215524e-08 -1.1409212e-08 -3.1978221e-08 -516.7891 0 Loop time of 0.333823 on 1 procs for 649 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.788932221 -516.789100388 -516.789100388 Force two-norm initial, final = 0.662892 3.5454e-11 Force max component initial, final = 0.651863 2.5387e-11 Final line search alpha, max atom move = 1 2.5387e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27517 | 0.27517 | 0.27517 | 0.0 | 82.43 Neigh | 0.0063679 | 0.0063679 | 0.0063679 | 0.0 | 1.91 Comm | 0.012143 | 0.012143 | 0.012143 | 0.0 | 3.64 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.03 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.15 Other | | 0.03952 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1220724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220724 -516.78456 -516.78456 278.50614 554.56955 -41.160278 322.10915 -516.78456 0 1220800 -516.78505 -516.78505 5.6993146 4.9745928 2.5885214 9.5348297 -516.78505 0 1220900 -516.78506 -516.78506 0.4168259 0.63090087 0.084525284 0.53505154 -516.78506 0 1221000 -516.78506 -516.78506 -0.005403574 -0.0061465285 -0.00066241329 -0.0094017801 -516.78506 0 1221100 -516.78506 -516.78506 0.0005517968 0.0023340196 -0.00050547569 -0.00017315348 -516.78506 0 1221200 -516.78506 -516.78506 2.0529037e-05 4.5663493e-05 -6.1306372e-06 2.2054256e-05 -516.78506 0 1221230 -516.78506 -516.78506 6.4569989e-05 8.1759493e-05 9.5894256e-06 0.00010236105 -516.78506 0 Loop time of 0.257211 on 1 procs for 506 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 = -516.784560348 -516.785055699 -516.785055699 Force two-norm initial, final = 0.517778 1.04419e-07 Force max component initial, final = 0.440262 8.12719e-08 Final line search alpha, max atom move = 1 8.12719e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20739 | 0.20739 | 0.20739 | 0.0 | 80.63 Neigh | 0.009172 | 0.009172 | 0.009172 | 0.0 | 3.57 Comm | 0.0098364 | 0.0098364 | 0.0098364 | 0.0 | 3.82 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.17 Other | | 0.0303 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 1221230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221230 -516.76256 -516.76256 403.95572 523.89408 77.720142 610.25294 -516.76256 0 1221300 -516.76425 -516.76425 -7.9905022 -24.324346 5.5841774 -5.2313376 -516.76425 0 1221400 -516.76427 -516.76427 1.963934 2.7991549 1.4435047 1.6491424 -516.76427 0 1221500 -516.76427 -516.76427 -1.1686759 -0.68813037 -2.7561671 -0.061730112 -516.76427 0 1221600 -516.76427 -516.76427 -0.34538144 -0.56989857 -0.13313739 -0.33310837 -516.76427 0 1221700 -516.76427 -516.76427 0.00019846872 0.00016506203 -0.00029103189 0.00072137602 -516.76427 0 1221781 -516.76427 -516.76427 -7.0672977e-06 -3.0466571e-05 2.396716e-05 -1.4702482e-05 -516.76427 0 Loop time of 0.278043 on 1 procs for 551 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 = -516.76256035 -516.764266686 -516.764266686 Force two-norm initial, final = 0.663446 6.86482e-08 Force max component initial, final = 0.484563 2.41953e-08 Final line search alpha, max atom move = 1 2.41953e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21944 | 0.21944 | 0.21944 | 0.0 | 78.92 Neigh | 0.013817 | 0.013817 | 0.013817 | 0.0 | 4.97 Comm | 0.011036 | 0.011036 | 0.011036 | 0.0 | 3.97 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.17 Other | | 0.03321 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 1221781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221781 -516.73603 -516.73603 500.13575 601.75639 123.93895 774.7119 -516.73603 0 1221800 -516.7384 -516.7384 11.017594 -31.897244 28.997318 35.952708 -516.7384 0 1221900 -516.7387 -516.7387 -5.3161621 14.535079 -34.728166 4.2446007 -516.7387 0 1222000 -516.73872 -516.73872 -1.3764386 -2.361037 -2.0001108 0.23183187 -516.73872 0 1222100 -516.73872 -516.73872 -0.044303731 -0.098466971 -0.10057886 0.066134632 -516.73872 0 1222200 -516.73872 -516.73872 0.00040251086 -0.0020812077 0.0047764599 -0.0014877196 -516.73872 0 1222300 -516.73872 -516.73872 3.7643764e-06 -8.3686977e-05 5.040969e-05 4.4570417e-05 -516.73872 0 1222400 -516.73872 -516.73872 4.7259788e-07 1.0923394e-05 1.0948449e-06 -1.0600446e-05 -516.73872 0 1222500 -516.73872 -516.73872 -2.2459503e-08 6.8853405e-09 -3.1595956e-08 -4.2667894e-08 -516.73872 0 1222584 -516.73872 -516.73872 -4.4744436e-09 -2.7777915e-09 -5.3949745e-09 -5.2505646e-09 -516.73872 0 Loop time of 0.391878 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.73603221 -516.7387222 -516.7387222 Force two-norm initial, final = 0.815111 6.90744e-12 Force max component initial, final = 0.615342 4.28681e-12 Final line search alpha, max atom move = 1 4.28681e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30913 | 0.30913 | 0.30913 | 0.0 | 78.88 Neigh | 0.016752 | 0.016752 | 0.016752 | 0.0 | 4.27 Comm | 0.016005 | 0.016005 | 0.016005 | 0.0 | 4.08 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.18 Other | | 0.04915 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 1222584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222584 -516.70782 -516.70782 343.65698 259.02185 69.463101 702.48599 -516.70782 0 1222600 -516.70975 -516.70975 160.71782 105.82195 52.013979 324.31754 -516.70975 0 1222700 -516.7101 -516.7101 2.1040966 0.2090134 6.3495567 -0.24628041 -516.7101 0 1222800 -516.71011 -516.71011 -0.023579715 0.018099912 -0.14773243 0.058893375 -516.71011 0 1222900 -516.71011 -516.71011 -0.071045535 -0.098807698 0.0062898235 -0.12061873 -516.71011 0 1223000 -516.71011 -516.71011 -0.014685015 -0.011370528 -0.017375888 -0.01530863 -516.71011 0 1223100 -516.71011 -516.71011 -0.00017036804 -2.337771e-05 -0.00022126511 -0.0002664613 -516.71011 0 1223200 -516.71011 -516.71011 -1.4616463e-08 4.8679959e-09 5.9615184e-08 -1.0833257e-07 -516.71011 0 1223290 -516.71011 -516.71011 -3.042003e-09 -1.579759e-09 -3.2536135e-09 -4.2926365e-09 -516.71011 0 Loop time of 0.347184 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.707815221 -516.710105743 -516.710105743 Force two-norm initial, final = 0.630367 5.28003e-12 Force max component initial, final = 0.558182 3.41106e-12 Final line search alpha, max atom move = 1 3.41106e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27417 | 0.27417 | 0.27417 | 0.0 | 78.97 Neigh | 0.014522 | 0.014522 | 0.014522 | 0.0 | 4.18 Comm | 0.014276 | 0.014276 | 0.014276 | 0.0 | 4.11 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.17 Other | | 0.04351 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223290 -516.67654 -516.67654 46.729338 -321.17525 -63.53255 524.89581 -516.67654 0 1223300 -516.67762 -516.67762 -15.718469 -19.456634 -19.138934 -8.5598385 -516.67762 0 1223400 -516.67787 -516.67787 -1.3548475 0.34375965 -3.667754 -0.74054818 -516.67787 0 1223500 -516.67788 -516.67788 0.56430713 1.8357461 -2.1990678 2.0562431 -516.67788 0 1223600 -516.67788 -516.67788 0.0028826027 0.010658309 -0.0080315007 0.0060209996 -516.67788 0 1223700 -516.67788 -516.67788 8.2344185e-07 1.8967938e-05 -1.598166e-05 -5.1595178e-07 -516.67788 0 1223753 -516.67788 -516.67788 9.9641051e-08 9.061348e-08 1.570686e-07 5.1241071e-08 -516.67788 0 Loop time of 0.230563 on 1 procs for 463 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 = -516.676540791 -516.677877811 -516.677877811 Force two-norm initial, final = 0.514313 1.89068e-09 Force max component initial, final = 0.417192 4.4243e-10 Final line search alpha, max atom move = 1 4.4243e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17551 | 0.17551 | 0.17551 | 0.0 | 76.12 Neigh | 0.018009 | 0.018009 | 0.018009 | 0.0 | 7.81 Comm | 0.009721 | 0.009721 | 0.009721 | 0.0 | 4.22 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.03 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.17 Other | | 0.02686 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1223753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223753 -516.64162 -516.64162 -152.80089 -701.66421 -194.4968 437.75835 -516.64162 0 1223800 -516.64255 -516.64255 -20.462281 -33.397769 1.1124726 -29.101546 -516.64255 0 1223900 -516.64258 -516.64258 2.2177706 1.5738111 3.1289601 1.9505408 -516.64258 0 1224000 -516.64258 -516.64258 -0.50533784 -0.85920409 -0.27261232 -0.3841971 -516.64258 0 1224100 -516.64258 -516.64258 -0.24840345 -0.03106475 -0.34945951 -0.36468609 -516.64258 0 1224200 -516.64258 -516.64258 -0.017891747 -0.025383012 -0.013853226 -0.014439003 -516.64258 0 1224300 -516.64258 -516.64258 -0.012984765 -0.024472919 0.0080359465 -0.022517323 -516.64258 0 1224400 -516.64258 -516.64258 -0.00051587638 -0.00010401907 -0.0010961215 -0.00034748854 -516.64258 0 1224500 -516.64258 -516.64258 -6.9438089e-05 -6.3136113e-05 -7.2226947e-05 -7.2951209e-05 -516.64258 0 1224600 -516.64258 -516.64258 1.3602532e-08 5.0734804e-09 2.1560787e-08 1.4173327e-08 -516.64258 0 1224683 -516.64258 -516.64258 3.1293744e-09 9.6426087e-09 -5.5680334e-10 3.0231795e-10 -516.64258 0 Loop time of 0.491577 on 1 procs for 930 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.641619077 -516.642583391 -516.642583391 Force two-norm initial, final = 0.686339 7.93184e-12 Force max component initial, final = 0.557749 7.66666e-12 Final line search alpha, max atom move = 1 7.66666e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3952 | 0.3952 | 0.3952 | 0.0 | 80.39 Neigh | 0.016178 | 0.016178 | 0.016178 | 0.0 | 3.29 Comm | 0.019418 | 0.019418 | 0.019418 | 0.0 | 3.95 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.17 Other | | 0.05982 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1224683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224683 -516.60137 -516.60137 -322.22534 -1016.3607 -325.31433 374.999 -516.60137 0 1224700 -516.602 -516.602 -95.673907 -150.67292 47.438027 -183.78682 -516.602 0 1224800 -516.60212 -516.60212 -0.95180963 -4.391529 -0.85789518 2.3939953 -516.60212 0 1224900 -516.60212 -516.60212 0.00021571962 -0.039419159 -0.057539817 0.097606135 -516.60212 0 1225000 -516.60212 -516.60212 0.18368441 -0.040933522 0.44554319 0.14644357 -516.60212 0 1225100 -516.60212 -516.60212 -0.0068397048 0.028694886 -0.021184505 -0.028029496 -516.60212 0 1225200 -516.60212 -516.60212 -0.0019209493 0.0048597329 -0.0077487114 -0.0028738693 -516.60212 0 1225300 -516.60212 -516.60212 -2.0267321e-06 2.5570716e-06 -6.9219557e-06 -1.7153122e-06 -516.60212 0 1225400 -516.60212 -516.60212 -7.9300151e-08 -7.6547538e-07 2.1054735e-07 3.1702758e-07 -516.60212 0 1225484 -516.60212 -516.60212 -2.577686e-09 -3.0769693e-09 -4.8023067e-09 1.4621803e-10 -516.60212 0 Loop time of 0.418435 on 1 procs for 801 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.601367584 -516.60211806 -516.60211806 Force two-norm initial, final = 0.904648 6.20105e-12 Force max component initial, final = 0.807889 3.81686e-12 Final line search alpha, max atom move = 1 3.81686e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33942 | 0.33942 | 0.33942 | 0.0 | 81.12 Neigh | 0.015556 | 0.015556 | 0.015556 | 0.0 | 3.72 Comm | 0.015259 | 0.015259 | 0.015259 | 0.0 | 3.65 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.16 Other | | 0.04741 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1225484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225484 -516.5563 -516.5563 -335.27966 -962.85046 -448.61785 405.62931 -516.5563 0 1225500 -516.55699 -516.55699 124.85376 22.909541 186.24751 165.40422 -516.55699 0 1225600 -516.55715 -516.55715 -3.5335126 -5.5078921 1.1035277 -6.1961734 -516.55715 0 1225700 -516.55715 -516.55715 -1.073038 2.6848229 -2.684336 -3.2196009 -516.55715 0 1225800 -516.55715 -516.55715 -0.0005170588 -0.0010270883 -0.0019639874 0.0014398993 -516.55715 0 1225900 -516.55715 -516.55715 -7.7728067e-06 -0.00041360351 -0.00011043738 0.00050072246 -516.55715 0 1226000 -516.55715 -516.55715 -2.2425765e-08 -4.5778138e-08 5.6343273e-08 -7.7842429e-08 -516.55715 0 1226052 -516.55715 -516.55715 8.3989908e-09 1.141979e-08 6.00779e-09 7.7693925e-09 -516.55715 0 Loop time of 0.282669 on 1 procs for 568 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 = -516.55629833 -516.557150964 -516.557150964 Force two-norm initial, final = 0.910108 1.29563e-11 Force max component initial, final = 0.765264 9.07803e-12 Final line search alpha, max atom move = 1 9.07803e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23024 | 0.23024 | 0.23024 | 0.0 | 81.45 Neigh | 0.010651 | 0.010651 | 0.010651 | 0.0 | 3.77 Comm | 0.010313 | 0.010313 | 0.010313 | 0.0 | 3.65 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.04 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.16 Other | | 0.03092 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1226052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226052 -516.51704 -516.51704 -155.8935 -681.15973 -414.98832 628.46755 -516.51704 0 1226100 -516.51883 -516.51883 -3.2162611 -7.9545043 -15.766613 14.072334 -516.51883 0 1226200 -516.51896 -516.51896 1.8984423 1.2032696 2.1841921 2.3078653 -516.51896 0 1226300 -516.51897 -516.51897 1.0463335 0.12452244 1.6294767 1.3850015 -516.51897 0 1226400 -516.51897 -516.51897 0.25792623 0.88431426 0.18488189 -0.29541746 -516.51897 0 1226500 -516.51897 -516.51897 -0.057333609 -0.13006372 0.012748279 -0.054685385 -516.51897 0 1226600 -516.51897 -516.51897 -0.00020314574 0.0011814203 -0.0019036952 0.00011283766 -516.51897 0 1226700 -516.51897 -516.51897 -0.00019381124 -4.8668895e-05 -0.00018172104 -0.00035104379 -516.51897 0 1226800 -516.51897 -516.51897 -1.2120736e-05 -1.0634488e-05 -1.1308957e-05 -1.4418764e-05 -516.51897 0 1226852 -516.51897 -516.51897 -3.6847462e-09 -4.9819783e-09 3.7410935e-09 -9.813354e-09 -516.51897 0 Loop time of 0.441153 on 1 procs for 800 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.517037101 -516.518965661 -516.518965661 Force two-norm initial, final = 0.82342 1.61654e-11 Force max component initial, final = 0.54132 7.79663e-12 Final line search alpha, max atom move = 1 7.79663e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35584 | 0.35584 | 0.35584 | 0.0 | 80.66 Neigh | 0.016848 | 0.016848 | 0.016848 | 0.0 | 3.82 Comm | 0.016608 | 0.016608 | 0.016608 | 0.0 | 3.76 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.16 Other | | 0.05103 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1226852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226852 -516.49772 -516.49772 10.40982 -460.89949 -304.44784 796.57679 -516.49772 0 1226900 -516.50054 -516.50054 -81.141131 -167.87948 -0.54755048 -74.996357 -516.50054 0 1227000 -516.50068 -516.50068 -0.59280995 -0.38046127 -0.8433962 -0.55457238 -516.50068 0 1227100 -516.50068 -516.50068 -0.17505577 -0.30635493 0.28054475 -0.49935712 -516.50068 0 1227200 -516.50068 -516.50068 -0.08404764 0.02969796 -0.030256343 -0.25158454 -516.50068 0 1227300 -516.50068 -516.50068 -0.00035916165 -0.00045467196 -0.00044656186 -0.00017625112 -516.50068 0 1227400 -516.50068 -516.50068 -4.7052006e-06 5.4390982e-05 -2.3967037e-05 -4.4539548e-05 -516.50068 0 1227456 -516.50068 -516.50068 -1.0316272e-07 -1.511341e-07 6.46494e-08 -2.2300345e-07 -516.50068 0 Loop time of 0.342191 on 1 procs for 604 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 = -516.497715928 -516.50067677 -516.50067677 Force two-norm initial, final = 0.797087 9.75234e-10 Force max component initial, final = 0.633088 2.51662e-10 Final line search alpha, max atom move = 1 2.51662e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27426 | 0.27426 | 0.27426 | 0.0 | 80.15 Neigh | 0.014574 | 0.014574 | 0.014574 | 0.0 | 4.26 Comm | 0.012966 | 0.012966 | 0.012966 | 0.0 | 3.79 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.17 Other | | 0.03969 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1227456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227456 -516.50144 -516.50144 -13.798146 -359.90311 -253.93641 572.44508 -516.50144 0 1227500 -516.50272 -516.50272 -6.7541997 -18.090885 -15.640684 13.46897 -516.50272 0 1227600 -516.50282 -516.50282 -0.16119679 -0.34049796 0.210551 -0.35364341 -516.50282 0 1227700 -516.50282 -516.50282 -0.03975659 0.059620527 -0.83174087 0.65285057 -516.50282 0 1227800 -516.50282 -516.50282 0.058140679 0.10507262 0.40926988 -0.33992046 -516.50282 0 1227900 -516.50282 -516.50282 -0.069797467 -0.091397539 -0.058519133 -0.059475728 -516.50282 0 1228000 -516.50282 -516.50282 0.026129587 0.0082243485 0.038863761 0.031300652 -516.50282 0 1228100 -516.50282 -516.50282 0.0019414082 -0.0068633619 0.0086903064 0.0039972802 -516.50282 0 1228200 -516.50282 -516.50282 -0.00082434577 -0.00078490049 -0.00058448632 -0.0011036505 -516.50282 0 1228225 -516.50282 -516.50282 7.5152517e-06 6.7058679e-06 8.5538667e-06 7.2860204e-06 -516.50282 0 Loop time of 0.445173 on 1 procs for 769 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.501441281 -516.502821422 -516.502821422 Force two-norm initial, final = 0.592655 1.04591e-08 Force max component initial, final = 0.455051 6.80076e-09 Final line search alpha, max atom move = 1 6.80076e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36051 | 0.36051 | 0.36051 | 0.0 | 80.98 Neigh | 0.019197 | 0.019197 | 0.019197 | 0.0 | 4.31 Comm | 0.016231 | 0.016231 | 0.016231 | 0.0 | 3.65 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.16 Other | | 0.0484 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1228225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228225 -516.51685 -516.51685 -52.784268 -286.41837 -217.34608 345.41164 -516.51685 0 1228300 -516.51731 -516.51731 2.4124719 10.103052 -5.1691659 2.3035297 -516.51731 0 1228400 -516.51732 -516.51732 0.38092379 1.8987645 -0.058902566 -0.69709058 -516.51732 0 1228500 -516.51732 -516.51732 -0.5704013 -0.17151831 -0.15423154 -1.3854541 -516.51732 0 1228600 -516.51732 -516.51732 -0.0052410402 -0.038728637 0.054355888 -0.031350371 -516.51732 0 1228700 -516.51732 -516.51732 -0.00092287389 0.0014571207 -0.00073529102 -0.0034904514 -516.51732 0 1228724 -516.51732 -516.51732 -0.0013273359 0.0032046331 -0.0017372138 -0.005449427 -516.51732 0 Loop time of 0.246458 on 1 procs for 499 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 = -516.516846417 -516.517317249 -516.517317249 Force two-norm initial, final = 0.406364 5.26302e-06 Force max component initial, final = 0.274605 4.3318e-06 Final line search alpha, max atom move = 1 4.3318e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19443 | 0.19443 | 0.19443 | 0.0 | 78.89 Neigh | 0.01518 | 0.01518 | 0.01518 | 0.0 | 6.16 Comm | 0.0096354 | 0.0096354 | 0.0096354 | 0.0 | 3.91 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.15 Other | | 0.02675 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1228724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228724 -516.53642 -516.53642 -99.924665 -253.27238 -177.74265 131.24103 -516.53642 0 1228800 -516.5365 -516.5365 -0.73160781 -0.56709827 -2.7507305 1.1230053 -516.5365 0 1228900 -516.5365 -516.5365 -0.035401865 -0.082624792 0.0025323038 -0.026113107 -516.5365 0 1228961 -516.5365 -516.5365 0.019863954 0.067149161 0.004071794 -0.011629092 -516.5365 0 Loop time of 0.124624 on 1 procs for 237 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 = -516.536423861 -516.536499033 -516.536499033 Force two-norm initial, final = 0.269603 7.15475e-05 Force max component initial, final = 0.201359 5.33875e-05 Final line search alpha, max atom move = 1 5.33875e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099944 | 0.099944 | 0.099944 | 0.0 | 80.20 Neigh | 0.0050364 | 0.0050364 | 0.0050364 | 0.0 | 4.04 Comm | 0.0048108 | 0.0048108 | 0.0048108 | 0.0 | 3.86 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.15 Other | | 0.01461 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228961 -516.55301 -516.55301 -158.18245 -264.04234 -135.05307 -75.451933 -516.55301 0 1229000 -516.55303 -516.55303 -1.9874388 -0.14899369 -5.1751631 -0.63815943 -516.55303 0 1229100 -516.55303 -516.55303 0.052072621 0.70778821 0.22877554 -0.78034589 -516.55303 0 1229200 -516.55303 -516.55303 0.62178121 0.6341101 0.0051858484 1.2260477 -516.55303 0 1229300 -516.55303 -516.55303 -0.024052925 -0.076157763 0.0046467854 -0.00064779772 -516.55303 0 1229400 -516.55303 -516.55303 -0.00062446343 -0.00025185324 -0.00043788673 -0.0011836503 -516.55303 0 1229477 -516.55303 -516.55303 6.0300052e-05 8.1585652e-05 8.8962843e-05 1.0351659e-05 -516.55303 0 Loop time of 0.282299 on 1 procs for 516 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.55300969 -516.553032584 -516.553032584 Force two-norm initial, final = 0.243816 9.89029e-08 Force max component initial, final = 0.209914 7.07206e-08 Final line search alpha, max atom move = 1 7.07206e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23698 | 0.23698 | 0.23698 | 0.0 | 83.95 Neigh | 0.0016501 | 0.0016501 | 0.0016501 | 0.0 | 0.58 Comm | 0.010035 | 0.010035 | 0.010035 | 0.0 | 3.55 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.17 Other | | 0.03307 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1229477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229477 -516.56078 -516.56078 -129.2781 -190.99824 -71.417675 -125.4184 -516.56078 0 1229500 -516.56082 -516.56082 -0.63611369 -0.64560288 -0.087492012 -1.1752462 -516.56082 0 1229600 -516.56083 -516.56083 0.33183511 0.25367715 0.45196717 0.28986102 -516.56083 0 1229700 -516.56083 -516.56083 -0.16095591 0.056585297 -0.3700905 -0.16936252 -516.56083 0 1229800 -516.56083 -516.56083 -0.022357985 -0.024395523 -0.008920153 -0.033758279 -516.56083 0 1229900 -516.56083 -516.56083 -1.6271905e-06 2.1494167e-05 -3.1029291e-05 4.6535519e-06 -516.56083 0 1230000 -516.56083 -516.56083 -2.6872037e-07 3.3478533e-07 -7.3157918e-07 -4.0936725e-07 -516.56083 0 1230083 -516.56083 -516.56083 1.2118048e-08 6.7784788e-09 1.354303e-08 1.6032634e-08 -516.56083 0 Loop time of 0.285632 on 1 procs for 606 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 = -516.56077878 -516.560828264 -516.560828264 Force two-norm initial, final = 0.192592 1.91898e-11 Force max component initial, final = 0.15183 1.27441e-11 Final line search alpha, max atom move = 1 1.27441e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23643 | 0.23643 | 0.23643 | 0.0 | 82.77 Neigh | 0.0034311 | 0.0034311 | 0.0034311 | 0.0 | 1.20 Comm | 0.010658 | 0.010658 | 0.010658 | 0.0 | 3.73 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.17 Other | | 0.03455 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1230083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230083 -516.55876 -516.55876 36.851918 54.214184 19.431667 36.909904 -516.55876 0 1230100 -516.55877 -516.55877 0.23558547 9.6008976 -4.6436619 -4.2504792 -516.55877 0 1230200 -516.55877 -516.55877 -0.063993969 -0.11023614 0.2539935 -0.33573926 -516.55877 0 1230297 -516.55877 -516.55877 0.020574939 -0.035290041 0.050881223 0.046133635 -516.55877 0 Loop time of 0.0964971 on 1 procs for 214 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 = -516.558764292 -516.558768564 -516.558768564 Force two-norm initial, final = 0.0550719 7.33259e-05 Force max component initial, final = 0.0430931 4.04447e-05 Final line search alpha, max atom move = 1 4.04447e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08111 | 0.08111 | 0.08111 | 0.0 | 84.05 Neigh | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.49 Comm | 0.0035112 | 0.0035112 | 0.0035112 | 0.0 | 3.64 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.03 Modify | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.16 Other | | 0.01122 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1230297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230297 -516.54684 -516.54684 163.64352 248.01436 102.96779 139.94841 -516.54684 0 1230300 -516.54685 -516.54685 41.202703 36.033361 49.303206 38.271541 -516.54685 0 1230400 -516.5469 -516.5469 -2.6270719 -0.96119493 -7.4232962 0.50327536 -516.5469 0 1230500 -516.5469 -516.5469 -0.32654948 0.35614153 -1.1920492 -0.14374077 -516.5469 0 1230600 -516.5469 -516.5469 -0.27534257 0.27052419 -0.63916268 -0.45738922 -516.5469 0 1230681 -516.5469 -516.5469 -0.018026337 -0.037536859 0.038791523 -0.055333675 -516.5469 0 Loop time of 0.181211 on 1 procs for 384 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 = -516.546838548 -516.546903078 -516.546903078 Force two-norm initial, final = 0.242905 8.79814e-05 Force max component initial, final = 0.197143 4.39874e-05 Final line search alpha, max atom move = 1 4.39874e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1488 | 0.1488 | 0.1488 | 0.0 | 82.11 Neigh | 0.0038633 | 0.0038633 | 0.0038633 | 0.0 | 2.13 Comm | 0.0068016 | 0.0068016 | 0.0068016 | 0.0 | 3.75 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.17 Other | | 0.02138 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230681 -516.52837 -516.52837 132.78397 254.39653 153.3323 -9.3769006 -516.52837 0 1230700 -516.52838 -516.52838 -2.2446652 -3.5546992 -2.2166058 -0.96269064 -516.52838 0 1230800 -516.52838 -516.52838 -0.0044066268 -0.00097481933 -0.017733848 0.0054887864 -516.52838 0 1230900 -516.52838 -516.52838 -0.00027613955 0.00048321273 -0.00035390088 -0.00095773051 -516.52838 0 1231000 -516.52838 -516.52838 -7.2877257e-05 -3.1121379e-05 -0.00010868776 -7.8822632e-05 -516.52838 0 1231100 -516.52838 -516.52838 -4.6355618e-08 1.6637943e-08 -1.6553308e-07 9.8282822e-09 -516.52838 0 1231142 -516.52838 -516.52838 1.6533228e-08 3.6219313e-08 -7.8360527e-09 2.1216424e-08 -516.52838 0 Loop time of 0.22139 on 1 procs for 461 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 = -516.528367987 -516.528377892 -516.528377892 Force two-norm initial, final = 0.23631 3.55628e-11 Force max component initial, final = 0.202236 2.87929e-11 Final line search alpha, max atom move = 1 2.87929e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1851 | 0.1851 | 0.1851 | 0.0 | 83.61 Neigh | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.24 Comm | 0.0080466 | 0.0080466 | 0.0080466 | 0.0 | 3.63 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.18 Other | | 0.02724 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1231142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231142 -516.51007 -516.51007 89.48765 272.85381 195.31551 -199.70638 -516.51007 0 1231200 -516.51025 -516.51025 5.1612289 2.9537029 -3.4562464 15.98623 -516.51025 0 1231300 -516.51025 -516.51025 -0.30698701 -1.7068251 0.46378854 0.32207555 -516.51025 0 1231400 -516.51025 -516.51025 0.1555017 0.78641662 0.58793437 -0.90784588 -516.51025 0 1231500 -516.51025 -516.51025 -0.0059179722 -0.0093951547 0.020640769 -0.028999531 -516.51025 0 1231600 -516.51025 -516.51025 0.045069979 0.026784178 0.038017517 0.070408243 -516.51025 0 1231663 -516.51025 -516.51025 0.00093010257 0.00073385378 0.00099588522 0.0010605687 -516.51025 0 Loop time of 0.277433 on 1 procs for 521 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.510074762 -516.510251089 -516.510251089 Force two-norm initial, final = 0.314933 1.4098e-06 Force max component initial, final = 0.216924 8.43267e-07 Final line search alpha, max atom move = 1 8.43267e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22424 | 0.22424 | 0.22424 | 0.0 | 80.83 Neigh | 0.0093937 | 0.0093937 | 0.0093937 | 0.0 | 3.39 Comm | 0.010543 | 0.010543 | 0.010543 | 0.0 | 3.80 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.17 Other | | 0.03271 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1231663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231663 -516.49926 -516.49926 58.719307 334.50572 233.86257 -392.21037 -516.49926 0 1231700 -516.49991 -516.49991 -10.529093 -13.823084 -0.027673576 -17.736522 -516.49991 0 1231800 -516.49996 -516.49996 -0.46984134 -0.2879289 0.027339478 -1.1489346 -516.49996 0 1231900 -516.49996 -516.49996 0.22565092 -0.0054971766 -0.2261908 0.90864075 -516.49996 0 1232000 -516.49996 -516.49996 -0.014955047 -0.081908981 0.023262706 0.013781133 -516.49996 0 1232100 -516.49996 -516.49996 3.2920828e-05 -0.0025741768 0.0019607375 0.00071220176 -516.49996 0 1232192 -516.49996 -516.49996 -2.3859732e-05 -3.3235838e-05 -4.1235872e-05 2.8925146e-06 -516.49996 0 Loop time of 0.281782 on 1 procs for 529 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 = -516.499262009 -516.499959711 -516.499959711 Force two-norm initial, final = 0.46125 4.40899e-08 Force max component initial, final = 0.311818 3.27802e-08 Final line search alpha, max atom move = 1 3.27802e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22981 | 0.22981 | 0.22981 | 0.0 | 81.55 Neigh | 0.0084043 | 0.0084043 | 0.0084043 | 0.0 | 2.98 Comm | 0.01046 | 0.01046 | 0.01046 | 0.0 | 3.71 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.03 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.18 Other | | 0.03254 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232192 -516.50365 -516.50365 32.951435 428.94021 266.01165 -596.09755 -516.50365 0 1232200 -516.50471 -516.50471 77.285958 52.515023 93.34934 85.993512 -516.50471 0 1232300 -516.50542 -516.50542 -1.9271242 14.895071 -21.309391 0.63294712 -516.50542 0 1232400 -516.50542 -516.50542 -0.063571582 0.49279758 -0.93895616 0.25544383 -516.50542 0 1232500 -516.50542 -516.50542 -0.24789339 -0.28654143 -0.051111145 -0.4060276 -516.50542 0 1232600 -516.50542 -516.50542 -0.023810026 -0.0422276 -0.0088453178 -0.02035716 -516.50542 0 1232700 -516.50542 -516.50542 -1.4124646e-05 -0.00010076319 6.8246854e-06 5.1564566e-05 -516.50542 0 1232800 -516.50542 -516.50542 -1.5345323e-06 -2.2559561e-06 -1.2419334e-06 -1.1057074e-06 -516.50542 0 1232900 -516.50542 -516.50542 -6.2862851e-08 -4.3069766e-09 -4.4752717e-08 -1.3952886e-07 -516.50542 0 1233000 -516.50542 -516.50542 1.9978426e-10 4.3478911e-09 -9.124588e-10 -2.8360795e-09 -516.50542 0 1233038 -516.50542 -516.50542 3.7880641e-09 -4.6264266e-10 2.8362798e-09 8.9905551e-09 -516.50542 0 Loop time of 0.466567 on 1 procs for 846 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 = -516.50365293 -516.505421656 -516.505421656 Force two-norm initial, final = 0.639357 7.71563e-12 Force max component initial, final = 0.473887 7.14845e-12 Final line search alpha, max atom move = 1 7.14845e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36929 | 0.36929 | 0.36929 | 0.0 | 79.15 Neigh | 0.024765 | 0.024765 | 0.024765 | 0.0 | 5.31 Comm | 0.018066 | 0.018066 | 0.018066 | 0.0 | 3.87 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.04 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.18 Other | | 0.05345 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1233038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233038 -516.53026 -516.53026 4.7785896 499.59758 303.43812 -788.69992 -516.53026 0 1233100 -516.53314 -516.53314 60.979599 23.102309 118.45594 41.380553 -516.53314 0 1233200 -516.53324 -516.53324 -0.70789098 1.9469743 -0.1503166 -3.9203307 -516.53324 0 1233300 -516.53324 -516.53324 1.4325318 1.6822692 1.6944728 0.92085334 -516.53324 0 1233400 -516.53324 -516.53324 -0.0058693768 0.010530005 -0.0084925636 -0.019645572 -516.53324 0 1233500 -516.53324 -516.53324 -0.00083738207 -0.0023077798 2.1984782e-05 -0.00022635119 -516.53324 0 1233600 -516.53324 -516.53324 -4.1179722e-05 -2.9247281e-05 -5.1865553e-05 -4.2426331e-05 -516.53324 0 1233602 -516.53324 -516.53324 -4.9490713e-05 -9.3826188e-06 -0.00011409063 -2.4998894e-05 -516.53324 0 Loop time of 0.290673 on 1 procs for 564 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 = -516.530260809 -516.533242574 -516.533242574 Force two-norm initial, final = 0.805902 9.7874e-08 Force max component initial, final = 0.626909 9.0663e-08 Final line search alpha, max atom move = 1 9.0663e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23166 | 0.23166 | 0.23166 | 0.0 | 79.70 Neigh | 0.015384 | 0.015384 | 0.015384 | 0.0 | 5.29 Comm | 0.011005 | 0.011005 | 0.011005 | 0.0 | 3.79 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.15 Other | | 0.0321 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233602 -516.57455 -516.57455 194.61278 729.09184 418.54992 -563.80342 -516.57455 0 1233700 -516.576 -516.576 -1.6513698 1.6969974 -8.2469953 1.5958885 -516.576 0 1233800 -516.576 -516.576 -0.7281513 0.20881369 -1.5832443 -0.81002329 -516.576 0 1233900 -516.576 -516.576 0.23060353 0.14870924 0.31284889 0.23025244 -516.576 0 1234000 -516.576 -516.576 0.0044732269 -0.021643417 0.052632474 -0.017569376 -516.576 0 1234100 -516.576 -516.576 0.00039764595 0.00018619266 0.00058646368 0.00042028151 -516.576 0 1234186 -516.576 -516.576 7.279415e-05 0.00054849768 -0.00049635668 0.00016624146 -516.576 0 Loop time of 0.317443 on 1 procs for 584 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 = -516.574553537 -516.576002494 -516.576002494 Force two-norm initial, final = 0.817717 6.09447e-07 Force max component initial, final = 0.579422 4.3581e-07 Final line search alpha, max atom move = 1 4.3581e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24782 | 0.24782 | 0.24782 | 0.0 | 78.07 Neigh | 0.020976 | 0.020976 | 0.020976 | 0.0 | 6.61 Comm | 0.01233 | 0.01233 | 0.01233 | 0.0 | 3.88 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.17 Other | | 0.03572 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1234186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234186 -516.61916 -516.61916 367.74216 1052.5231 404.13706 -353.43364 -516.61916 0 1234200 -516.61975 -516.61975 -17.236284 -12.362758 -28.78285 -10.563243 -516.61975 0 1234300 -516.61986 -516.61986 -4.6237916 -2.5657372 -6.2725114 -5.0331261 -516.61986 0 1234400 -516.61986 -516.61986 -0.41723552 -0.35961283 0.05418917 -0.94628289 -516.61986 0 1234500 -516.61986 -516.61986 -0.13070882 -0.19964342 0.11540768 -0.30789072 -516.61986 0 1234600 -516.61986 -516.61986 -0.32441579 -0.56809415 0.13708465 -0.54223786 -516.61986 0 1234700 -516.61986 -516.61986 -0.0020773536 -0.0050455684 -0.0013047837 0.00011829131 -516.61986 0 1234800 -516.61986 -516.61986 -2.7069726e-05 -2.9979719e-05 -3.8238996e-05 -1.2990463e-05 -516.61986 0 1234900 -516.61986 -516.61986 2.177815e-06 3.4135126e-06 4.3355852e-06 -1.2156529e-06 -516.61986 0 1235000 -516.61986 -516.61986 -4.0100173e-08 -4.1291686e-08 -5.9987837e-08 -1.9020995e-08 -516.61986 0 1235100 -516.61986 -516.61986 1.9359621e-08 2.9631934e-08 1.0861098e-08 1.7585831e-08 -516.61986 0 1235114 -516.61986 -516.61986 5.4711559e-09 -1.186501e-09 2.1824402e-09 1.5417529e-08 -516.61986 0 Loop time of 0.47555 on 1 procs for 928 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.619156732 -516.619862826 -516.619862826 Force two-norm initial, final = 0.943707 1.57636e-11 Force max component initial, final = 0.836468 1.22574e-11 Final line search alpha, max atom move = 1 1.22574e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39099 | 0.39099 | 0.39099 | 0.0 | 82.22 Neigh | 0.010852 | 0.010852 | 0.010852 | 0.0 | 2.28 Comm | 0.017458 | 0.017458 | 0.017458 | 0.0 | 3.67 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.16 Other | | 0.05532 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1235114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235114 -516.65706 -516.65706 253.87253 888.77247 273.57139 -400.72628 -516.65706 0 1235200 -516.6579 -516.6579 -4.0665945 -0.2387065 -4.1345891 -7.8264879 -516.6579 0 1235300 -516.6579 -516.6579 0.57307447 0.51783148 1.2531198 -0.051727835 -516.6579 0 1235400 -516.6579 -516.6579 0.01525288 -0.19688605 0.17603066 0.066614025 -516.6579 0 1235500 -516.6579 -516.6579 0.0057989591 0.0049278382 0.009850833 0.0026182062 -516.6579 0 1235600 -516.6579 -516.6579 5.5272554e-05 7.0574394e-05 0.00052226194 -0.00042701867 -516.6579 0 1235608 -516.6579 -516.6579 1.8211229e-06 4.982144e-06 1.1568724e-05 -1.1087499e-05 -516.6579 0 Loop time of 0.252158 on 1 procs for 494 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.657063727 -516.657901781 -516.657901781 Force two-norm initial, final = 0.811774 4.47561e-08 Force max component initial, final = 0.706432 1.16059e-08 Final line search alpha, max atom move = 1 1.16059e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20257 | 0.20257 | 0.20257 | 0.0 | 80.34 Neigh | 0.011569 | 0.011569 | 0.011569 | 0.0 | 4.59 Comm | 0.009495 | 0.009495 | 0.009495 | 0.0 | 3.77 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.16 Other | | 0.02803 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9420 ave 9420 max 9420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9420 Ave neighs/atom = 81.2069 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235608 -516.69076 -516.69076 74.049185 572.10243 144.04872 -494.00359 -516.69076 0 1235700 -516.69192 -516.69192 -1.7668744 4.3180323 -6.8320846 -2.786571 -516.69192 0 1235800 -516.69193 -516.69193 -2.1783069 0.2936271 1.6923297 -8.5208776 -516.69193 0 1235900 -516.69193 -516.69193 0.74615397 0.59639247 -0.78231057 2.42438 -516.69193 0 1236000 -516.69193 -516.69193 -0.053107321 -0.084682036 0.028122395 -0.10276232 -516.69193 0 1236081 -516.69193 -516.69193 -9.3956039e-06 2.2697115e-05 4.344087e-05 -9.4324797e-05 -516.69193 0 Loop time of 0.243883 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.690760557 -516.691926955 -516.691926955 Force two-norm initial, final = 0.625151 2.46845e-07 Force max component initial, final = 0.454762 7.49936e-08 Final line search alpha, max atom move = 1 7.49936e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18591 | 0.18591 | 0.18591 | 0.0 | 76.23 Neigh | 0.017037 | 0.017037 | 0.017037 | 0.0 | 6.99 Comm | 0.010532 | 0.010532 | 0.010532 | 0.0 | 4.32 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.17 Other | | 0.02993 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 57 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236081 -516.72162 -516.72162 -202.19856 63.041238 6.4386054 -676.07551 -516.72162 0 1236100 -516.72328 -516.72328 57.626751 41.332311 237.83133 -106.28339 -516.72328 0 1236200 -516.72363 -516.72363 -4.6752849 -5.8578372 8.1479345 -16.315952 -516.72363 0 1236300 -516.72365 -516.72365 -0.52933692 0.31846611 -1.131509 -0.77496792 -516.72365 0 1236400 -516.72365 -516.72365 -0.24796115 -0.49837933 0.097053546 -0.34255767 -516.72365 0 1236500 -516.72365 -516.72365 0.0074068361 0.0037848534 0.0073456345 0.01109002 -516.72365 0 1236600 -516.72365 -516.72365 -4.0838564e-06 6.8401904e-06 1.7279556e-05 -3.6371316e-05 -516.72365 0 1236700 -516.72365 -516.72365 -2.7229308e-07 -5.38289e-07 -5.9206781e-07 3.1347757e-07 -516.72365 0 1236800 -516.72365 -516.72365 1.4716909e-07 5.7546177e-08 2.3859629e-07 1.4536481e-07 -516.72365 0 1236817 -516.72365 -516.72365 -7.9438748e-09 -7.4433827e-09 -1.2682267e-08 -3.7059743e-09 -516.72365 0 Loop time of 0.345398 on 1 procs for 736 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.721617429 -516.723649228 -516.723649228 Force two-norm initial, final = 0.567235 1.97581e-11 Force max component initial, final = 0.537384 1.00783e-11 Final line search alpha, max atom move = 1 1.00783e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27296 | 0.27296 | 0.27296 | 0.0 | 79.03 Neigh | 0.014277 | 0.014277 | 0.014277 | 0.0 | 4.13 Comm | 0.014375 | 0.014375 | 0.014375 | 0.0 | 4.16 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.04 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.17 Other | | 0.04307 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1236817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236817 -516.74939 -516.74939 -454.05899 -438.89889 -88.56551 -834.71257 -516.74939 0 1236900 -516.75248 -516.75248 9.6499846 -41.81549 -26.894437 97.659881 -516.75248 0 1237000 -516.75252 -516.75252 0.59377734 -5.9392511 1.1329462 6.5876369 -516.75252 0 1237100 -516.75252 -516.75252 -0.049792281 -0.05281598 -0.1111534 0.014592539 -516.75252 0 1237200 -516.75252 -516.75252 -0.002688305 -0.0022871757 -0.0030351326 -0.0027426067 -516.75252 0 1237300 -516.75252 -516.75252 -6.5965555e-05 -4.8882993e-05 -7.8769586e-05 -7.0244087e-05 -516.75252 0 1237319 -516.75252 -516.75252 1.8630617e-05 2.876423e-05 -9.0116551e-05 0.00011724417 -516.75252 0 Loop time of 0.29996 on 1 procs for 502 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.749385723 -516.752516976 -516.752516976 Force two-norm initial, final = 0.782324 1.98027e-07 Force max component initial, final = 0.663329 9.3162e-08 Final line search alpha, max atom move = 1 9.3162e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23905 | 0.23905 | 0.23905 | 0.0 | 79.69 Neigh | 0.019328 | 0.019328 | 0.019328 | 0.0 | 6.44 Comm | 0.010803 | 0.010803 | 0.010803 | 0.0 | 3.60 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.14 Other | | 0.03028 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237319 -516.77702 -516.77702 -511.76861 -616.61716 -99.970903 -818.71776 -516.77702 0 1237400 -516.7799 -516.7799 0.98709644 -6.2119783 10.418102 -1.2448344 -516.7799 0 1237500 -516.77996 -516.77996 -0.0389239 -0.50589743 0.4794921 -0.090366368 -516.77996 0 1237600 -516.77996 -516.77996 -0.026213552 -0.048103296 -0.027799105 -0.0027382539 -516.77996 0 1237700 -516.77996 -516.77996 -0.030026309 -0.022403852 -0.031984124 -0.035690952 -516.77996 0 1237800 -516.77996 -516.77996 -4.1945443e-05 -0.0003425476 -0.00014993306 0.00036664433 -516.77996 0 1237900 -516.77996 -516.77996 -2.3469115e-07 3.5252805e-06 -2.3912799e-06 -1.8380741e-06 -516.77996 0 1237965 -516.77996 -516.77996 1.7893724e-08 1.7293882e-08 1.6798021e-08 1.958927e-08 -516.77996 0 Loop time of 0.323404 on 1 procs for 646 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.777023122 -516.779963895 -516.779963895 Force two-norm initial, final = 0.843525 2.92892e-11 Force max component initial, final = 0.650358 1.55586e-11 Final line search alpha, max atom move = 1 1.55586e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25352 | 0.25352 | 0.25352 | 0.0 | 78.39 Neigh | 0.016935 | 0.016935 | 0.016935 | 0.0 | 5.24 Comm | 0.013266 | 0.013266 | 0.013266 | 0.0 | 4.10 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.18 Other | | 0.039 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 1237965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237965 -516.7965 -516.7965 -371.26312 -505.39736 -22.71698 -585.67502 -516.7965 0 1238000 -516.79768 -516.79768 3.122633 -36.177853 41.18478 4.3609711 -516.79768 0 1238100 -516.79781 -516.79781 -11.91387 25.88762 -39.334677 -22.294555 -516.79781 0 1238200 -516.79782 -516.79782 1.4080332 4.7712893 -0.23057407 -0.31661554 -516.79782 0 1238300 -516.79782 -516.79782 0.34632092 0.25275105 0.69776731 0.088444401 -516.79782 0 1238400 -516.79782 -516.79782 0.0023226927 0.0093021718 0.0089239221 -0.011258016 -516.79782 0 1238500 -516.79782 -516.79782 4.8971327e-05 0.00010958763 5.7202658e-05 -1.9876304e-05 -516.79782 0 1238600 -516.79782 -516.79782 -2.1063735e-09 2.4540841e-07 -1.4927858e-07 -1.0244895e-07 -516.79782 0 1238621 -516.79782 -516.79782 2.3363537e-09 1.4895161e-10 -2.7774094e-09 9.637519e-09 -516.79782 0 Loop time of 0.395637 on 1 procs for 656 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 = -516.796496957 -516.797820982 -516.797820982 Force two-norm initial, final = 0.630499 1.46872e-11 Force max component initial, final = 0.465041 7.65169e-12 Final line search alpha, max atom move = 1 7.65169e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28869 | 0.28869 | 0.28869 | 0.0 | 72.97 Neigh | 0.020741 | 0.020741 | 0.020741 | 0.0 | 5.24 Comm | 0.013753 | 0.013753 | 0.013753 | 0.0 | 3.48 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.16 Other | | 0.0717 | | | 18.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238621 -516.79344 -516.79344 -315.54321 -668.32426 48.190895 -326.49628 -516.79344 0 1238700 -516.79383 -516.79383 -1.3831912 -1.2779885 -1.1843911 -1.687194 -516.79383 0 1238800 -516.79384 -516.79384 -0.77018122 -0.99113727 -1.2719463 -0.047460135 -516.79384 0 1238900 -516.79384 -516.79384 -0.15127249 -0.40937979 -0.40371359 0.3592759 -516.79384 0 1239000 -516.79384 -516.79384 0.010733574 0.022801108 0.015702871 -0.0063032575 -516.79384 0 1239100 -516.79384 -516.79384 1.9051806e-05 1.6590525e-05 1.6411564e-05 2.4153329e-05 -516.79384 0 1239200 -516.79384 -516.79384 2.8073313e-07 -8.4814781e-07 -1.3708325e-07 1.8274305e-06 -516.79384 0 1239300 -516.79384 -516.79384 -5.8203968e-10 -1.8540918e-09 -1.086807e-10 2.1665344e-10 -516.79384 0 1239315 -516.79384 -516.79384 -1.744149e-10 7.5107923e-09 -7.7630017e-09 -2.7103537e-10 -516.79384 0 Loop time of 0.34819 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.793444182 -516.79383625 -516.79383625 Force two-norm initial, final = 0.595898 9.0712e-12 Force max component initial, final = 0.53052 6.16053e-12 Final line search alpha, max atom move = 1 6.16053e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28208 | 0.28208 | 0.28208 | 0.0 | 81.01 Neigh | 0.012938 | 0.012938 | 0.012938 | 0.0 | 3.72 Comm | 0.013044 | 0.013044 | 0.013044 | 0.0 | 3.75 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.16 Other | | 0.03947 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239315 -516.76429 -516.76429 -305.91298 -859.17907 43.383357 -101.94323 -516.76429 0 1239400 -516.76441 -516.76441 3.4510178 5.6963138 1.5958285 3.0609111 -516.76441 0 1239500 -516.76441 -516.76441 -0.011020237 0.013002009 -0.021981568 -0.024081153 -516.76441 0 1239600 -516.76441 -516.76441 0.00060086977 -0.00028060971 0.0048272522 -0.0027440332 -516.76441 0 1239700 -516.76441 -516.76441 2.4644415e-06 1.0680456e-05 -5.1686151e-06 1.8814841e-06 -516.76441 0 1239800 -516.76441 -516.76441 1.5860791e-07 1.8225145e-07 1.4443981e-07 1.4913246e-07 -516.76441 0 1239883 -516.76441 -516.76441 1.518e-10 -1.6984739e-09 -1.3926409e-09 3.5465148e-09 -516.76441 0 Loop time of 0.277226 on 1 procs for 568 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.764288026 -516.764411359 -516.764411359 Force two-norm initial, final = 0.687656 6.53401e-12 Force max component initial, final = 0.681883 2.81414e-12 Final line search alpha, max atom move = 1 2.81414e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23279 | 0.23279 | 0.23279 | 0.0 | 83.97 Neigh | 0.0028369 | 0.0028369 | 0.0028369 | 0.0 | 1.02 Comm | 0.0096822 | 0.0096822 | 0.0096822 | 0.0 | 3.49 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.17 Other | | 0.03138 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 1239883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239883 -516.82694 -516.82694 -355.14453 -140.36323 -91.391069 -833.6793 -516.82694 0 1239900 -516.82925 -516.82925 63.362721 140.71696 -2.2636751 51.634878 -516.82925 0 1240000 -516.82966 -516.82966 -6.9399691 4.7079477 -12.87119 -12.656665 -516.82966 0 1240100 -516.82968 -516.82968 -1.6527281 -2.6876242 -0.519756 -1.750804 -516.82968 0 1240200 -516.82968 -516.82968 -0.97292233 -0.1338675 -2.2519813 -0.53291815 -516.82968 0 1240300 -516.82968 -516.82968 0.028726883 0.016336831 0.04069228 0.029151538 -516.82968 0 1240400 -516.82968 -516.82968 0.065580797 0.055966812 0.18582285 -0.045047271 -516.82968 0 1240500 -516.82968 -516.82968 0.0021992655 0.0024545777 0.0029685614 0.0011746575 -516.82968 0 1240600 -516.82968 -516.82968 -0.00030055542 0.0027041023 -0.0032259254 -0.00037984309 -516.82968 0 1240700 -516.82968 -516.82968 -2.3492174e-05 6.016639e-05 3.962144e-05 -0.00017026435 -516.82968 0 1240800 -516.82968 -516.82968 -7.1946578e-08 3.8973229e-07 -2.1576984e-06 1.5521264e-06 -516.82968 0 1240900 -516.82968 -516.82968 -5.9110824e-08 -5.6253118e-08 -1.576019e-07 3.6522548e-08 -516.82968 0 1241000 -516.82968 -516.82968 1.1460882e-08 2.6650055e-08 1.1089853e-08 -3.3572619e-09 -516.82968 0 1241036 -516.82968 -516.82968 5.8281776e-09 3.9837614e-09 3.8897109e-09 9.6110605e-09 -516.82968 0 Loop time of 0.593777 on 1 procs for 1153 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 = -516.826941178 -516.829677527 -516.829677527 Force two-norm initial, final = 0.708879 9.55831e-12 Force max component initial, final = 0.661532 7.62643e-12 Final line search alpha, max atom move = 1 7.62643e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48544 | 0.48544 | 0.48544 | 0.0 | 81.76 Neigh | 0.018119 | 0.018119 | 0.018119 | 0.0 | 3.05 Comm | 0.021976 | 0.021976 | 0.021976 | 0.0 | 3.70 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.16 Other | | 0.06708 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1241036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241036 -516.7804 -516.7804 -39.23608 -577.62395 195.64 264.27571 -516.7804 0 1241100 -516.78082 -516.78082 -4.2911267 -5.1862766 -4.8854587 -2.8016449 -516.78082 0 1241200 -516.78083 -516.78083 -0.39832569 -0.48895174 -0.30373705 -0.40228828 -516.78083 0 1241268 -516.78083 -516.78083 0.024591243 0.0049748231 -0.0042318615 0.073030766 -516.78083 0 Loop time of 0.113877 on 1 procs for 232 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 = -516.780402442 -516.780826316 -516.780826316 Force two-norm initial, final = 0.533803 0.000111447 Force max component initial, final = 0.458219 5.79281e-05 Final line search alpha, max atom move = 1 5.79281e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087643 | 0.087643 | 0.087643 | 0.0 | 76.96 Neigh | 0.0094371 | 0.0094371 | 0.0094371 | 0.0 | 8.29 Comm | 0.0045445 | 0.0045445 | 0.0045445 | 0.0 | 3.99 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.02 Modify | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.15 Other | | 0.01205 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 1241268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241268 -516.71859 -516.71859 71.821569 -456.25603 142.49638 529.22436 -516.71859 0 1241300 -516.71972 -516.71972 21.188078 14.838932 38.779942 9.9453604 -516.71972 0 1241400 -516.71984 -516.71984 5.1186477 5.9961811 5.9687567 3.3910054 -516.71984 0 1241500 -516.71984 -516.71984 0.057557998 -0.54262787 -0.048742106 0.76404397 -516.71984 0 1241600 -516.71984 -516.71984 -0.005329899 0.058944546 -0.02531934 -0.049614902 -516.71984 0 1241700 -516.71984 -516.71984 0.0013544489 0.0025205554 0.0014778459 6.4945384e-05 -516.71984 0 1241800 -516.71984 -516.71984 5.3946305e-06 4.8421233e-05 3.2903757e-05 -6.5141099e-05 -516.71984 0 1241840 -516.71984 -516.71984 1.9669688e-07 -1.4620127e-06 2.5994084e-06 -5.4730503e-07 -516.71984 0 Loop time of 0.300725 on 1 procs for 572 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 = -516.718590179 -516.719844559 -516.719844559 Force two-norm initial, final = 0.583746 2.41647e-09 Force max component initial, final = 0.419833 2.06216e-09 Final line search alpha, max atom move = 1 2.06216e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23218 | 0.23218 | 0.23218 | 0.0 | 77.21 Neigh | 0.021236 | 0.021236 | 0.021236 | 0.0 | 7.06 Comm | 0.012337 | 0.012337 | 0.012337 | 0.0 | 4.10 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.16 Other | | 0.03439 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 1241840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241840 -516.65524 -516.65524 164.65213 -298.64667 74.553521 718.04954 -516.65524 0 1241900 -516.6575 -516.6575 -4.4316089 -10.966154 5.4138607 -7.7425336 -516.6575 0 1242000 -516.65757 -516.65757 0.9743455 2.9435754 -1.1488277 1.1282889 -516.65757 0 1242100 -516.65757 -516.65757 -0.64303059 -1.7874593 -0.286905 0.14527252 -516.65757 0 1242200 -516.65757 -516.65757 1.4775793 -0.34220992 3.1371412 1.6378066 -516.65757 0 1242300 -516.65757 -516.65757 -0.018936408 -0.05642586 0.0041946305 -0.0045779944 -516.65757 0 1242400 -516.65757 -516.65757 -5.4339239e-06 -7.0553225e-06 -9.4793857e-06 2.3293657e-07 -516.65757 0 1242500 -516.65757 -516.65757 -1.4961938e-08 4.423048e-08 -1.7850766e-07 8.9391366e-08 -516.65757 0 1242523 -516.65757 -516.65757 -9.9450672e-09 -9.2555837e-09 -3.2773626e-09 -1.7302255e-08 -516.65757 0 Loop time of 0.393807 on 1 procs for 683 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.65523702 -516.6575707 -516.6575707 Force two-norm initial, final = 0.649014 1.806e-11 Force max component initial, final = 0.5697 1.37266e-11 Final line search alpha, max atom move = 1 1.37266e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32424 | 0.32424 | 0.32424 | 0.0 | 82.33 Neigh | 0.014326 | 0.014326 | 0.014326 | 0.0 | 3.64 Comm | 0.013581 | 0.013581 | 0.013581 | 0.0 | 3.45 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.04 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.14 Other | | 0.04096 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 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 : 1242523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242523 -516.60288 -516.60288 282.75337 -49.425972 0.29064945 897.39542 -516.60288 0 1242600 -516.60677 -516.60677 -1.9447694 1.5643275 -8.9071388 1.508503 -516.60677 0 1242700 -516.60682 -516.60682 -1.3134028 5.2562021 -4.6058931 -4.5905176 -516.60682 0 1242800 -516.60682 -516.60682 -0.02761055 -0.29178311 0.64596995 -0.43701849 -516.60682 0 1242900 -516.60682 -516.60682 -0.058763816 -0.039405918 -0.086620598 -0.050264932 -516.60682 0 1243000 -516.60682 -516.60682 -0.00041640537 -0.00068043247 -0.00044405812 -0.00012472553 -516.60682 0 1243100 -516.60682 -516.60682 -4.0301293e-06 1.7383344e-06 2.9019137e-06 -1.6730636e-05 -516.60682 0 1243128 -516.60682 -516.60682 -2.6724391e-06 1.2760128e-05 -2.5248009e-05 4.4705644e-06 -516.60682 0 Loop time of 0.480736 on 1 procs for 605 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.602881642 -516.606820149 -516.606820149 Force two-norm initial, final = 0.751822 2.47413e-08 Force max component initial, final = 0.712157 2.00444e-08 Final line search alpha, max atom move = 1 2.00444e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33625 | 0.33625 | 0.33625 | 0.0 | 69.95 Neigh | 0.061134 | 0.061134 | 0.061134 | 0.0 | 12.72 Comm | 0.030683 | 0.030683 | 0.030683 | 0.0 | 6.38 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.11 Other | | 0.05205 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9435 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9435 Ave neighs/atom = 81.3362 Neighbor list builds = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243128 -516.57636 -516.57636 426.08758 286.84376 -64.51022 1055.9292 -516.57636 0 1243200 -516.58176 -516.58176 43.890758 97.542161 107.76046 -73.630343 -516.58176 0 1243300 -516.58197 -516.58197 -1.2868098 -1.8197026 7.0585064 -9.0992333 -516.58197 0 1243400 -516.58197 -516.58197 -0.5091839 -0.5000976 -0.56268851 -0.46476559 -516.58197 0 1243500 -516.58197 -516.58197 0.043938743 -0.57720475 0.1081219 0.60089908 -516.58197 0 1243526 -516.58197 -516.58197 -0.010576087 -0.003513425 -0.0020727557 -0.026142079 -516.58197 0 Loop time of 0.247586 on 1 procs for 398 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.576364474 -516.581969686 -516.581969686 Force two-norm initial, final = 0.912893 2.19893e-05 Force max component initial, final = 0.838286 2.07549e-05 Final line search alpha, max atom move = 1 2.07549e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18886 | 0.18886 | 0.18886 | 0.0 | 76.28 Neigh | 0.022988 | 0.022988 | 0.022988 | 0.0 | 9.28 Comm | 0.0095959 | 0.0095959 | 0.0095959 | 0.0 | 3.88 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.18 Other | | 0.02563 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 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 : 1243526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243526 -516.57812 -516.57812 329.75138 330.00379 -103.02593 762.27629 -516.57812 0 1243600 -516.58071 -516.58071 2.4954196 26.12967 0.57288962 -19.216301 -516.58071 0 1243700 -516.58076 -516.58076 0.11146347 0.076309259 -0.072552476 0.33063362 -516.58076 0 1243800 -516.58076 -516.58076 -0.09767431 -0.77657363 0.40301921 0.080531489 -516.58076 0 1243900 -516.58076 -516.58076 -0.035456343 -0.14288223 0.23948724 -0.20297404 -516.58076 0 1243970 -516.58076 -516.58076 -0.026771148 -0.050523793 -0.0018202032 -0.027969449 -516.58076 0 Loop time of 0.530787 on 1 procs for 444 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 = -516.578115842 -516.580761201 -516.580761201 Force two-norm initial, final = 0.693331 4.89269e-05 Force max component initial, final = 0.605473 4.01394e-05 Final line search alpha, max atom move = 1 4.01394e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41683 | 0.41683 | 0.41683 | 0.0 | 78.53 Neigh | 0.045895 | 0.045895 | 0.045895 | 0.0 | 8.65 Comm | 0.010118 | 0.010118 | 0.010118 | 0.0 | 1.91 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.08 Other | | 0.05746 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 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 : 1243970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243970 -516.58685 -516.58685 244.29358 318.35756 -86.336668 500.85984 -516.58685 0 1244000 -516.58781 -516.58781 -21.229214 -12.595569 -6.3945442 -44.69753 -516.58781 0 1244100 -516.58789 -516.58789 0.45848854 -0.17664344 -3.1034455 4.6555546 -516.58789 0 1244200 -516.58789 -516.58789 0.60705656 0.96818238 1.272841 -0.41985371 -516.58789 0 1244300 -516.58789 -516.58789 1.7857245 0.56799014 2.6186242 2.1705592 -516.58789 0 1244400 -516.58789 -516.58789 0.18944692 0.15496938 0.099218486 0.31415289 -516.58789 0 1244491 -516.58789 -516.58789 -0.000832283 -0.0016434443 -0.0025766994 0.0017232947 -516.58789 0 Loop time of 0.280153 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.586853406 -516.587893025 -516.587893025 Force two-norm initial, final = 0.493436 3.45445e-06 Force max component initial, final = 0.397965 2.04793e-06 Final line search alpha, max atom move = 1 2.04793e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22261 | 0.22261 | 0.22261 | 0.0 | 79.46 Neigh | 0.014515 | 0.014515 | 0.014515 | 0.0 | 5.18 Comm | 0.010765 | 0.010765 | 0.010765 | 0.0 | 3.84 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.17 Other | | 0.03172 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1244491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244491 -516.59027 -516.59027 69.26952 101.75798 -28.62346 134.67404 -516.59027 0 1244500 -516.59031 -516.59031 -18.902415 -60.206576 -9.4755271 12.974859 -516.59031 0 1244600 -516.59034 -516.59034 -0.29211043 1.4070512 -0.95978155 -1.3236009 -516.59034 0 1244700 -516.59034 -516.59034 -0.17816315 -0.16749453 -0.090808253 -0.27618667 -516.59034 0 1244800 -516.59034 -516.59034 0.013464631 0.15172201 -0.072227872 -0.039100241 -516.59034 0 1244900 -516.59034 -516.59034 0.0045120213 -0.038528968 0.070939975 -0.018874944 -516.59034 0 1245000 -516.59034 -516.59034 -0.0056322228 -0.011334385 -0.0064824119 0.0009201281 -516.59034 0 1245100 -516.59034 -516.59034 -0.0075240777 -0.0050134233 -0.010892488 -0.0066663218 -516.59034 0 1245200 -516.59034 -516.59034 1.9627072e-06 -4.8682914e-05 -6.8752247e-05 0.00012332328 -516.59034 0 1245231 -516.59034 -516.59034 5.4746992e-05 0.00010997577 0.00014565217 -9.1386964e-05 -516.59034 0 Loop time of 0.416727 on 1 procs for 740 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.590265855 -516.590340568 -516.590340568 Force two-norm initial, final = 0.140303 2.10483e-07 Force max component initial, final = 0.107029 1.15763e-07 Final line search alpha, max atom move = 1 1.15763e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32019 | 0.32019 | 0.32019 | 0.0 | 76.83 Neigh | 0.0057373 | 0.0057373 | 0.0057373 | 0.0 | 1.38 Comm | 0.029886 | 0.029886 | 0.029886 | 0.0 | 7.17 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.16 Other | | 0.06012 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1245231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245231 -516.58436 -516.58436 -147.15935 -214.51462 70.551671 -297.51512 -516.58436 0 1245300 -516.58473 -516.58473 4.5651759 -5.8571723 -8.1326163 27.685316 -516.58473 0 1245400 -516.58475 -516.58475 -2.2917575 -1.6545876 -1.713237 -3.5074478 -516.58475 0 1245500 -516.58475 -516.58475 0.65724515 1.5385926 0.47561575 -0.042472916 -516.58475 0 1245600 -516.58475 -516.58475 -0.011605562 -0.011183113 -0.024047601 0.00041402832 -516.58475 0 1245700 -516.58475 -516.58475 -0.00019969318 -0.0025218996 0.0012111542 0.00071166592 -516.58475 0 1245800 -516.58475 -516.58475 -2.2739112e-06 -1.5737608e-05 -1.5624702e-06 1.0478345e-05 -516.58475 0 1245806 -516.58475 -516.58475 -1.111828e-06 -6.2384975e-06 -8.2088449e-07 3.7238978e-06 -516.58475 0 Loop time of 0.315007 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 = -516.584357295 -516.584750051 -516.584750051 Force two-norm initial, final = 0.306331 6.57235e-09 Force max component initial, final = 0.236457 4.9579e-09 Final line search alpha, max atom move = 1 4.9579e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2493 | 0.2493 | 0.2493 | 0.0 | 79.14 Neigh | 0.017102 | 0.017102 | 0.017102 | 0.0 | 5.43 Comm | 0.012278 | 0.012278 | 0.012278 | 0.0 | 3.90 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.16 Other | | 0.0357 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245806 -516.578 -516.578 -214.60294 -265.12156 123.52581 -502.21307 -516.578 0 1245900 -516.57923 -516.57923 -4.0234 -5.9685374 -6.2171755 0.11551278 -516.57923 0 1246000 -516.57927 -516.57927 -2.8593347 -4.4058125 -10.434558 6.262366 -516.57927 0 1246100 -516.57927 -516.57927 -1.1466551 -2.6368708 0.41749663 -1.2205912 -516.57927 0 1246200 -516.57927 -516.57927 0.22817414 1.1714433 -0.14300652 -0.34391441 -516.57927 0 1246300 -516.57927 -516.57927 0.06558622 0.084771588 0.11530993 -0.0033228599 -516.57927 0 1246400 -516.57927 -516.57927 0.0088968055 0.024002956 -0.0048679642 0.0075554251 -516.57927 0 1246472 -516.57927 -516.57927 0.0081575325 0.020486714 -0.0006597656 0.0046456495 -516.57927 0 Loop time of 0.364937 on 1 procs for 666 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 = -516.578002093 -516.579265813 -516.579265813 Force two-norm initial, final = 0.480266 1.69128e-05 Force max component initial, final = 0.399092 1.62781e-05 Final line search alpha, max atom move = 1 1.62781e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28196 | 0.28196 | 0.28196 | 0.0 | 77.26 Neigh | 0.026056 | 0.026056 | 0.026056 | 0.0 | 7.14 Comm | 0.014734 | 0.014734 | 0.014734 | 0.0 | 4.04 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.16 Other | | 0.04152 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1246472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246472 -516.58497 -516.58497 -283.77419 -250.71516 116.096 -716.7034 -516.58497 0 1246500 -516.58747 -516.58747 -161.32653 -154.29306 -136.0478 -193.63873 -516.58747 0 1246600 -516.5878 -516.5878 4.1098137 2.3586308 -1.2888456 11.259656 -516.5878 0 1246700 -516.5878 -516.5878 -1.0031348 -0.30087399 -2.4396689 -0.26886149 -516.5878 0 1246800 -516.5878 -516.5878 -0.29117008 -0.39355231 0.17130141 -0.65125934 -516.5878 0 1246900 -516.5878 -516.5878 0.073795963 0.7812361 -0.81760606 0.25775785 -516.5878 0 1247000 -516.5878 -516.5878 0.12856088 0.018066077 0.21727861 0.15033794 -516.5878 0 1247005 -516.5878 -516.5878 0.26754414 0.11572685 0.21185107 0.47505449 -516.5878 0 Loop time of 0.285309 on 1 procs for 533 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 = -516.584969597 -516.587803513 -516.587803513 Force two-norm initial, final = 0.640484 0.000428183 Force max component initial, final = 0.569407 0.000377401 Final line search alpha, max atom move = 1 0.000377401 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21841 | 0.21841 | 0.21841 | 0.0 | 76.55 Neigh | 0.022934 | 0.022934 | 0.022934 | 0.0 | 8.04 Comm | 0.011603 | 0.011603 | 0.011603 | 0.0 | 4.07 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.14 Other | | 0.03186 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1247005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247005 -516.61764 -516.61764 -374.40704 -222.21225 49.649694 -950.65855 -516.61764 0 1247100 -516.62214 -516.62214 29.375966 70.234067 -12.052842 29.946672 -516.62214 0 1247200 -516.6222 -516.6222 3.0807349 3.6110721 2.1308814 3.5002513 -516.6222 0 1247300 -516.62221 -516.62221 0.0034924527 0.0010895572 -0.0041113529 0.013499154 -516.62221 0 1247377 -516.62221 -516.62221 1.2362307e-05 0.00023108517 3.6572276e-05 -0.00023057053 -516.62221 0 Loop time of 0.208437 on 1 procs for 372 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.617638909 -516.622205404 -516.622205404 Force two-norm initial, final = 0.819491 7.69331e-07 Force max component initial, final = 0.755016 1.83476e-07 Final line search alpha, max atom move = 1 1.83476e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15375 | 0.15375 | 0.15375 | 0.0 | 73.77 Neigh | 0.022082 | 0.022082 | 0.022082 | 0.0 | 10.59 Comm | 0.0088575 | 0.0088575 | 0.0088575 | 0.0 | 4.25 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.15 Other | | 0.02338 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1247377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247377 -516.67294 -516.67294 -237.78791 84.651191 -23.441294 -774.57364 -516.67294 0 1247400 -516.6755 -516.6755 3.3147291 62.35186 -12.246552 -40.16112 -516.6755 0 1247500 -516.67576 -516.67576 -1.2042498 -1.4329451 -7.0171308 4.8373267 -516.67576 0 1247600 -516.67577 -516.67577 0.47625873 0.6462832 0.48265651 0.29983646 -516.67577 0 1247700 -516.67577 -516.67577 0.069874813 0.072350686 0.073980017 0.063293735 -516.67577 0 1247800 -516.67577 -516.67577 0.015696967 -0.029545274 0.068809098 0.007827076 -516.67577 0 1247900 -516.67577 -516.67577 0.00034666548 0.00020408724 0.00059411044 0.00024179877 -516.67577 0 1248000 -516.67577 -516.67577 8.7614962e-06 6.6135517e-06 1.2273402e-05 7.3975351e-06 -516.67577 0 1248091 -516.67577 -516.67577 2.7189436e-07 2.2756582e-07 1.6775849e-07 4.2035876e-07 -516.67577 0 Loop time of 0.371203 on 1 procs for 714 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 = -516.672942769 -516.675773239 -516.675773239 Force two-norm initial, final = 0.656322 4.05808e-10 Force max component initial, final = 0.614924 3.33723e-10 Final line search alpha, max atom move = 1 3.33723e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29262 | 0.29262 | 0.29262 | 0.0 | 78.83 Neigh | 0.019463 | 0.019463 | 0.019463 | 0.0 | 5.24 Comm | 0.014702 | 0.014702 | 0.014702 | 0.0 | 3.96 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.17 Other | | 0.04371 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1248091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248091 -516.73373 -516.73373 -132.30154 309.99235 -93.314893 -613.58207 -516.73373 0 1248100 -516.7349 -516.7349 50.728528 21.72914 92.989126 37.467319 -516.7349 0 1248200 -516.73542 -516.73542 -2.0790119 -9.9809705 6.2653531 -2.5214184 -516.73542 0 1248300 -516.73543 -516.73543 0.48413521 -2.0036753 1.4107676 2.0453133 -516.73543 0 1248400 -516.73543 -516.73543 0.0017289052 -0.008056975 -0.00028856206 0.013532253 -516.73543 0 1248500 -516.73543 -516.73543 -0.00011661139 -0.00041392716 -0.00014279004 0.00020688303 -516.73543 0 1248600 -516.73543 -516.73543 -4.3031888e-05 -0.00011193796 4.7064714e-05 -6.4222417e-05 -516.73543 0 1248700 -516.73543 -516.73543 -1.5561113e-08 -9.3715302e-10 -6.9312959e-08 2.3566772e-08 -516.73543 0 1248800 -516.73543 -516.73543 7.3634948e-10 -6.2467541e-10 2.3664415e-09 4.6728239e-10 -516.73543 0 1248830 -516.73543 -516.73543 -8.5733886e-09 -9.7427679e-09 -8.2631462e-09 -7.7142516e-09 -516.73543 0 Loop time of 0.385717 on 1 procs for 739 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.733730677 -516.73542898 -516.73542898 Force two-norm initial, final = 0.576672 1.29267e-11 Force max component initial, final = 0.48699 7.73036e-12 Final line search alpha, max atom move = 1 7.73036e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30542 | 0.30542 | 0.30542 | 0.0 | 79.18 Neigh | 0.018256 | 0.018256 | 0.018256 | 0.0 | 4.73 Comm | 0.015276 | 0.015276 | 0.015276 | 0.0 | 3.96 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.17 Other | | 0.04599 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 1248830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248830 -516.78908 -516.78908 -47.534074 448.90817 -157.11482 -434.39558 -516.78908 0 1248900 -516.78993 -516.78993 16.992994 -7.9607509 7.1359273 51.803807 -516.78993 0 1249000 -516.78994 -516.78994 -1.6177983 -1.4651735 -0.64124122 -2.7469802 -516.78994 0 1249100 -516.78994 -516.78994 0.035543439 0.31128905 0.14558696 -0.35024569 -516.78994 0 1249124 -516.78994 -516.78994 -0.0083472871 -0.081592416 0.014743993 0.041806561 -516.78994 0 Loop time of 0.171065 on 1 procs for 294 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 = -516.789083268 -516.789943545 -516.789943545 Force two-norm initial, final = 0.525189 7.72545e-05 Force max component initial, final = 0.356234 6.47297e-05 Final line search alpha, max atom move = 1 6.47297e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13243 | 0.13243 | 0.13243 | 0.0 | 77.42 Neigh | 0.011834 | 0.011834 | 0.011834 | 0.0 | 6.92 Comm | 0.006736 | 0.006736 | 0.006736 | 0.0 | 3.94 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.16 Other | | 0.01975 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 1249124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249124 -516.82903 -516.82903 81.471725 634.99192 -201.78611 -188.79064 -516.82903 0 1249200 -516.82927 -516.82927 0.27965142 0.51558906 1.7407064 -1.4173412 -516.82927 0 1249300 -516.82927 -516.82927 -0.15133688 -0.033070413 -0.063984881 -0.35695534 -516.82927 0 1249400 -516.82927 -516.82927 -0.092134627 -0.047536156 -0.020053187 -0.20881454 -516.82927 0 1249500 -516.82927 -516.82927 -0.04559604 -0.064790819 -0.014692383 -0.057304917 -516.82927 0 1249600 -516.82927 -516.82927 0.0036904612 0.0052587803 0.0036880944 0.002124509 -516.82927 0 1249700 -516.82927 -516.82927 -6.338891e-05 4.316048e-06 -0.00025478554 6.0302761e-05 -516.82927 0 1249800 -516.82927 -516.82927 -1.0251842e-06 3.3532784e-06 -2.8511049e-07 -6.1437204e-06 -516.82927 0 1249900 -516.82927 -516.82927 1.8965772e-08 2.5538707e-08 1.4011515e-08 1.7347094e-08 -516.82927 0 1249959 -516.82927 -516.82927 2.9955366e-09 -3.1707304e-09 5.4386714e-09 6.718669e-09 -516.82927 0 Loop time of 0.417675 on 1 procs for 835 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 = -516.829032493 -516.829267088 -516.829267088 Force two-norm initial, final = 0.552043 9.12647e-12 Force max component initial, final = 0.503859 5.3318e-12 Final line search alpha, max atom move = 1 5.3318e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34687 | 0.34687 | 0.34687 | 0.0 | 83.05 Neigh | 0.0061383 | 0.0061383 | 0.0061383 | 0.0 | 1.47 Comm | 0.015116 | 0.015116 | 0.015116 | 0.0 | 3.62 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.04 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.16 Other | | 0.04873 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1249959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249959 -516.84224 -516.84224 235.47883 773.2598 -182.33316 115.50984 -516.84224 0 1250000 -516.84238 -516.84238 1.5012249 1.7559499 1.563653 1.1840719 -516.84238 0 1250100 -516.84238 -516.84238 0.22939768 0.30074837 0.43670936 -0.049264672 -516.84238 0 1250200 -516.84238 -516.84238 0.10435609 0.059541657 0.033439285 0.22008732 -516.84238 0 1250267 -516.84238 -516.84238 -0.074950409 0.024730551 -0.19538594 -0.054195834 -516.84238 0 Loop time of 0.155796 on 1 procs for 308 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.842236282 -516.842384281 -516.842384281 Force two-norm initial, final = 0.637759 0.000165726 Force max component initial, final = 0.613585 0.000155084 Final line search alpha, max atom move = 1 0.000155084 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12615 | 0.12615 | 0.12615 | 0.0 | 80.97 Neigh | 0.0058916 | 0.0058916 | 0.0058916 | 0.0 | 3.78 Comm | 0.0057955 | 0.0057955 | 0.0057955 | 0.0 | 3.72 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.19 Other | | 0.01762 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 1250267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250267 -516.82655 -516.82655 236.19579 519.78737 -143.24729 332.0473 -516.82655 0 1250300 -516.82701 -516.82701 -5.0619609 -23.671251 3.1892518 5.2961168 -516.82701 0 1250400 -516.82704 -516.82704 -1.6896564 -6.9664406 1.849184 0.048287456 -516.82704 0 1250500 -516.82704 -516.82704 0.42159001 0.19642285 0.17326837 0.89507881 -516.82704 0 1250600 -516.82704 -516.82704 0.027621422 0.072622986 0.022436496 -0.012195216 -516.82704 0 1250700 -516.82704 -516.82704 0.0017908281 -0.0022569783 0.0028593127 0.0047701498 -516.82704 0 1250790 -516.82704 -516.82704 0.00025789579 0.0005547242 -0.00069574566 0.00091470884 -516.82704 0 Loop time of 0.260592 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.82654678 -516.827043713 -516.827043713 Force two-norm initial, final = 0.510619 1.01824e-06 Force max component initial, final = 0.412509 7.25977e-07 Final line search alpha, max atom move = 1 7.25977e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20982 | 0.20982 | 0.20982 | 0.0 | 80.52 Neigh | 0.0085254 | 0.0085254 | 0.0085254 | 0.0 | 3.27 Comm | 0.010179 | 0.010179 | 0.010179 | 0.0 | 3.91 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.16 Other | | 0.03156 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1250790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250790 -516.78961 -516.78961 419.79017 559.91418 16.241299 683.21502 -516.78961 0 1250800 -516.79125 -516.79125 116.00602 200.77283 87.250442 59.994789 -516.79125 0 1250900 -516.79168 -516.79168 0.2624061 0.40997124 -1.6118424 1.9890895 -516.79168 0 1251000 -516.79168 -516.79168 0.14894553 0.0083643343 0.12403127 0.31444097 -516.79168 0 1251100 -516.79168 -516.79168 -0.0014568723 0.0012396551 0.014527425 -0.020137697 -516.79168 0 1251200 -516.79168 -516.79168 6.911564e-05 5.0053683e-05 8.6497448e-05 7.0795788e-05 -516.79168 0 1251292 -516.79168 -516.79168 2.2130293e-08 3.4347266e-08 1.8908317e-08 1.3135295e-08 -516.79168 0 Loop time of 0.261483 on 1 procs for 502 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 = -516.789608561 -516.791680241 -516.791680241 Force two-norm initial, final = 0.725856 5.05289e-11 Force max component initial, final = 0.542296 2.72671e-11 Final line search alpha, max atom move = 1 2.72671e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20189 | 0.20189 | 0.20189 | 0.0 | 77.21 Neigh | 0.017271 | 0.017271 | 0.017271 | 0.0 | 6.61 Comm | 0.010873 | 0.010873 | 0.010873 | 0.0 | 4.16 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.17 Other | | 0.03093 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251292 -516.74621 -516.74621 629.28764 710.89172 153.61825 1023.3529 -516.74621 0 1251300 -516.74938 -516.74938 138.24193 91.078973 164.93928 158.70753 -516.74938 0 1251400 -516.75081 -516.75081 -25.846243 0.31672599 -37.128316 -40.72714 -516.75081 0 1251500 -516.75081 -516.75081 -0.32919106 -0.44771095 -0.039622546 -0.50023967 -516.75081 0 1251600 -516.75081 -516.75081 -0.10449857 0.12412318 -0.43732817 -0.0002907044 -516.75081 0 1251700 -516.75081 -516.75081 -0.044712597 -0.064818025 -0.0082612804 -0.061058485 -516.75081 0 1251726 -516.75081 -516.75081 -0.022130516 -0.06785634 0.0076212067 -0.006156415 -516.75081 0 Loop time of 0.225075 on 1 procs for 434 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 = -516.746206647 -516.750812509 -516.750812509 Force two-norm initial, final = 1.03603 5.56855e-05 Force max component initial, final = 0.812541 5.38923e-05 Final line search alpha, max atom move = 1 5.38923e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1709 | 0.1709 | 0.1709 | 0.0 | 75.93 Neigh | 0.018014 | 0.018014 | 0.018014 | 0.0 | 8.00 Comm | 0.0095088 | 0.0095088 | 0.0095088 | 0.0 | 4.22 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.16 Other | | 0.02621 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 1251726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251726 -516.70603 -516.70603 426.46857 286.07188 89.990813 903.343 -516.70603 0 1251800 -516.70962 -516.70962 21.533907 31.659074 24.711718 8.2309284 -516.70962 0 1251900 -516.70968 -516.70968 0.63361629 -1.9006535 -0.98061756 4.7821199 -516.70968 0 1252000 -516.70968 -516.70968 -0.86756728 -0.76437757 -1.8951416 0.056817332 -516.70968 0 1252100 -516.70968 -516.70968 -0.10104328 0.025248152 -0.35380101 0.025423017 -516.70968 0 1252200 -516.70968 -516.70968 0.058015799 0.050995957 0.033081756 0.089969683 -516.70968 0 1252300 -516.70968 -516.70968 0.01324955 0.021808946 0.011071731 0.0068679724 -516.70968 0 1252330 -516.70968 -516.70968 0.0036538928 0.0038854678 0.0042787226 0.002797488 -516.70968 0 Loop time of 0.287386 on 1 procs for 604 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.706026386 -516.709680453 -516.709680453 Force two-norm initial, final = 0.798972 6.03231e-06 Force max component initial, final = 0.717594 3.40012e-06 Final line search alpha, max atom move = 1 3.40012e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22147 | 0.22147 | 0.22147 | 0.0 | 77.07 Neigh | 0.019603 | 0.019603 | 0.019603 | 0.0 | 6.82 Comm | 0.012033 | 0.012033 | 0.012033 | 0.0 | 4.19 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.16 Other | | 0.03371 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 1252330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252330 -516.66642 -516.66642 123.00412 -312.90478 -35.221144 717.13829 -516.66642 0 1252400 -516.66875 -516.66875 -42.637615 9.9595519 -66.483761 -71.388636 -516.66875 0 1252500 -516.66881 -516.66881 -0.2121572 -0.24290866 -0.09493628 -0.29862667 -516.66881 0 1252600 -516.66881 -516.66881 0.059013329 -0.1080907 0.42259387 -0.13746318 -516.66881 0 1252700 -516.66881 -516.66881 0.006143687 0.005873029 0.0034775427 0.0090804893 -516.66881 0 1252800 -516.66881 -516.66881 0.00012977129 0.00030522112 0.0005490094 -0.00046491664 -516.66881 0 1252834 -516.66881 -516.66881 9.1466341e-06 8.6908402e-06 9.8574165e-07 1.776332e-05 -516.66881 0 Loop time of 0.264041 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.666424611 -516.668813292 -516.668813292 Force two-norm initial, final = 0.655287 1.65866e-08 Force max component initial, final = 0.569874 1.4114e-08 Final line search alpha, max atom move = 1 1.4114e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20038 | 0.20038 | 0.20038 | 0.0 | 75.89 Neigh | 0.022106 | 0.022106 | 0.022106 | 0.0 | 8.37 Comm | 0.010965 | 0.010965 | 0.010965 | 0.0 | 4.15 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.16 Other | | 0.03009 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1252834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252834 -516.62711 -516.62711 -89.416849 -709.74196 -166.43675 607.92817 -516.62711 0 1252900 -516.62881 -516.62881 -21.856644 -15.895075 0.054686748 -49.729543 -516.62881 0 1253000 -516.62885 -516.62885 1.1994657 -2.3476939 5.1069811 0.83910994 -516.62885 0 1253100 -516.62885 -516.62885 -0.31016823 -0.45042306 -0.083124278 -0.39695735 -516.62885 0 1253200 -516.62885 -516.62885 0.00034751948 0.027173736 0.041552425 -0.067683603 -516.62885 0 1253300 -516.62885 -516.62885 0.001669267 0.0019611344 0.0024532693 0.00059339708 -516.62885 0 1253400 -516.62885 -516.62885 3.8474002e-05 9.0847218e-05 2.184831e-05 2.7264787e-06 -516.62885 0 1253500 -516.62885 -516.62885 1.2475625e-06 7.2045534e-07 1.9575302e-06 1.064702e-06 -516.62885 0 1253600 -516.62885 -516.62885 7.7285856e-09 -4.0568818e-09 5.2617799e-09 2.1980859e-08 -516.62885 0 1253609 -516.62885 -516.62885 -5.4314436e-09 6.054837e-09 -5.190444e-09 -1.7158724e-08 -516.62885 0 Loop time of 0.400657 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.62711064 -516.628852125 -516.628852125 Force two-norm initial, final = 0.773209 1.69335e-11 Force max component initial, final = 0.564092 1.36341e-11 Final line search alpha, max atom move = 1 1.36341e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31734 | 0.31734 | 0.31734 | 0.0 | 79.21 Neigh | 0.019426 | 0.019426 | 0.019426 | 0.0 | 4.85 Comm | 0.01571 | 0.01571 | 0.01571 | 0.0 | 3.92 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.18 Other | | 0.04731 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1253609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253609 -516.58654 -516.58654 -257.25049 -1019.1978 -291.27368 538.72 -516.58654 0 1253700 -516.58788 -516.58788 11.808898 7.2070188 37.600385 -9.3807107 -516.58788 0 1253800 -516.58791 -516.58791 -0.20381578 1.1056952 0.32504251 -2.042185 -516.58791 0 1253900 -516.58791 -516.58791 0.037149376 0.087255237 0.032487193 -0.0082943027 -516.58791 0 1254000 -516.58791 -516.58791 0.0051299897 0.0063401284 0.0072079844 0.0018418564 -516.58791 0 1254100 -516.58791 -516.58791 -3.5670343e-05 -4.1202835e-05 -9.4639532e-05 2.8831338e-05 -516.58791 0 1254200 -516.58791 -516.58791 -1.5888413e-08 5.6749892e-08 4.2850678e-08 -1.4726581e-07 -516.58791 0 1254290 -516.58791 -516.58791 3.7663314e-09 2.3389251e-09 6.5985142e-09 2.3615551e-09 -516.58791 0 Loop time of 0.383782 on 1 procs for 681 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.586535726 -516.587906979 -516.587906979 Force two-norm initial, final = 0.955753 8.82923e-12 Force max component initial, final = 0.810075 5.24432e-12 Final line search alpha, max atom move = 1 5.24432e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30442 | 0.30442 | 0.30442 | 0.0 | 79.32 Neigh | 0.02043 | 0.02043 | 0.02043 | 0.0 | 5.32 Comm | 0.014605 | 0.014605 | 0.014605 | 0.0 | 3.81 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.16 Other | | 0.04362 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1254290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254290 -516.54562 -516.54562 -239.51321 -958.79386 -336.13245 576.38668 -516.54562 0 1254300 -516.54669 -516.54669 -209.71572 -81.608644 -107.98063 -439.55788 -516.54669 0 1254400 -516.54715 -516.54715 -19.104532 -16.510468 -30.117846 -10.685282 -516.54715 0 1254500 -516.54716 -516.54716 1.2804517 1.3774987 -0.041055168 2.5049117 -516.54716 0 1254600 -516.54716 -516.54716 0.01435876 0.69733366 0.23535552 -0.8896129 -516.54716 0 1254700 -516.54716 -516.54716 -0.31269668 -0.51135865 0.082717723 -0.50944911 -516.54716 0 1254768 -516.54716 -516.54716 -0.011531924 -0.067601144 0.007343661 0.025661711 -516.54716 0 Loop time of 0.259562 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 = -516.545618677 -516.547156141 -516.547156141 Force two-norm initial, final = 0.940582 6.32723e-05 Force max component initial, final = 0.762018 5.37419e-05 Final line search alpha, max atom move = 1 5.37419e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20209 | 0.20209 | 0.20209 | 0.0 | 77.86 Neigh | 0.018076 | 0.018076 | 0.018076 | 0.0 | 6.96 Comm | 0.010208 | 0.010208 | 0.010208 | 0.0 | 3.93 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.15 Other | | 0.02871 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1254768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254768 -516.51527 -516.51527 -89.359878 -679.72164 -313.32564 724.96765 -516.51527 0 1254800 -516.51749 -516.51749 42.686499 83.511563 -17.648069 62.196003 -516.51749 0 1254900 -516.51773 -516.51773 4.3595977 3.3322591 5.7705967 3.9759373 -516.51773 0 1255000 -516.51773 -516.51773 -3.4617826 -1.8327023 -6.0198946 -2.5327507 -516.51773 0 1255100 -516.51773 -516.51773 -0.036653764 0.22657999 -0.20988212 -0.12665917 -516.51773 0 1255200 -516.51773 -516.51773 -5.4298573e-05 -5.8288761e-05 -6.2758209e-05 -4.1848748e-05 -516.51773 0 1255300 -516.51773 -516.51773 -4.4779459e-07 1.3723856e-06 3.3484226e-07 -3.0506116e-06 -516.51773 0 1255398 -516.51773 -516.51773 -9.696721e-09 -4.872366e-09 -9.8341284e-09 -1.4383669e-08 -516.51773 0 Loop time of 0.367303 on 1 procs for 630 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 = -516.515270509 -516.51772816 -516.51772816 Force two-norm initial, final = 0.849136 1.80973e-11 Force max component initial, final = 0.576165 1.14286e-11 Final line search alpha, max atom move = 1 1.14286e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2957 | 0.2957 | 0.2957 | 0.0 | 80.51 Neigh | 0.01391 | 0.01391 | 0.01391 | 0.0 | 3.79 Comm | 0.013846 | 0.013846 | 0.013846 | 0.0 | 3.77 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.17 Other | | 0.04313 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1255398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255398 -516.50698 -516.50698 -10.658971 -509.86458 -258.58114 736.4688 -516.50698 0 1255400 -516.50725 -516.50725 -633.55611 -413.84868 -882.41622 -604.40343 -516.50725 0 1255500 -516.50924 -516.50924 -2.262076 11.985395 -14.966899 -3.8047243 -516.50924 0 1255600 -516.50928 -516.50928 -0.030759371 -1.6467742 0.77704458 0.77745155 -516.50928 0 1255700 -516.50928 -516.50928 -1.6621517 -0.67394231 -2.1599869 -2.1525259 -516.50928 0 1255800 -516.50928 -516.50928 -0.031253795 -0.049634576 0.015339613 -0.059466422 -516.50928 0 1255900 -516.50928 -516.50928 -0.00041256882 -0.0015814339 0.00086378051 -0.0005200531 -516.50928 0 1256000 -516.50928 -516.50928 -1.206404e-06 -1.0797866e-06 -9.2770251e-07 -1.6117228e-06 -516.50928 0 1256096 -516.50928 -516.50928 -4.2236324e-07 -7.5415787e-07 -2.6361708e-07 -2.4931476e-07 -516.50928 0 Loop time of 0.361686 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 = -516.506983055 -516.509283709 -516.509283709 Force two-norm initial, final = 0.76479 6.8972e-10 Force max component initial, final = 0.585377 5.99602e-10 Final line search alpha, max atom move = 1 5.99602e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2922 | 0.2922 | 0.2922 | 0.0 | 80.79 Neigh | 0.014852 | 0.014852 | 0.014852 | 0.0 | 4.11 Comm | 0.013575 | 0.013575 | 0.013575 | 0.0 | 3.75 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.15 Other | | 0.04039 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256096 -516.51709 -516.51709 -35.065596 -399.28123 -225.48828 519.57272 -516.51709 0 1256100 -516.51766 -516.51766 368.60228 761.34204 82.696546 261.76826 -516.51766 0 1256200 -516.51814 -516.51814 -3.1949855 -7.4074853 6.1609017 -8.3383731 -516.51814 0 1256300 -516.51814 -516.51814 0.89611288 1.8021833 -0.51674758 1.402903 -516.51814 0 1256400 -516.51814 -516.51814 0.0054003957 -0.85207927 0.58264496 0.2856355 -516.51814 0 1256500 -516.51814 -516.51814 0.019365451 0.021795748 0.018737004 0.017563601 -516.51814 0 1256560 -516.51814 -516.51814 0.012657129 0.0095496092 0.0099151746 0.018506604 -516.51814 0 Loop time of 0.265936 on 1 procs for 464 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 = -516.517090858 -516.518140595 -516.518140595 Force two-norm initial, final = 0.566897 2.09779e-05 Force max component initial, final = 0.413037 1.47096e-05 Final line search alpha, max atom move = 1 1.47096e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20877 | 0.20877 | 0.20877 | 0.0 | 78.50 Neigh | 0.014592 | 0.014592 | 0.014592 | 0.0 | 5.49 Comm | 0.010637 | 0.010637 | 0.010637 | 0.0 | 4.00 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.16 Other | | 0.03143 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1256560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256560 -516.53642 -516.53642 -76.321525 -329.2181 -198.09618 298.3497 -516.53642 0 1256600 -516.53673 -516.53673 4.6901702 5.8625059 4.130362 4.0776426 -516.53673 0 1256700 -516.53675 -516.53675 -0.094261118 -0.062165244 0.12645201 -0.34707012 -516.53675 0 1256800 -516.53675 -516.53675 -0.28485988 -0.22512782 -0.23432519 -0.39512662 -516.53675 0 1256900 -516.53675 -516.53675 0.011878331 0.0092039164 0.07545027 -0.049019195 -516.53675 0 1256950 -516.53675 -516.53675 0.012599898 -0.043535431 0.10485514 -0.023520012 -516.53675 0 Loop time of 0.206559 on 1 procs for 390 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 = -516.536417704 -516.536751202 -516.536751202 Force two-norm initial, final = 0.394539 0.000107794 Force max component initial, final = 0.26173 8.33629e-05 Final line search alpha, max atom move = 1 8.33629e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16268 | 0.16268 | 0.16268 | 0.0 | 78.76 Neigh | 0.011164 | 0.011164 | 0.011164 | 0.0 | 5.40 Comm | 0.0081756 | 0.0081756 | 0.0081756 | 0.0 | 3.96 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.03 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.18 Other | | 0.0241 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256950 -516.5578 -516.5578 -127.61076 -300.19566 -167.3711 84.734495 -516.5578 0 1257000 -516.55784 -516.55784 1.6457557 6.073554 1.2125408 -2.3488278 -516.55784 0 1257100 -516.55784 -516.55784 -0.033811331 -0.037656199 0.01530986 -0.079087654 -516.55784 0 1257200 -516.55784 -516.55784 -0.052244421 0.058562335 -0.082734646 -0.13256095 -516.55784 0 1257300 -516.55784 -516.55784 -0.0066587353 -0.0030768036 -0.014640893 -0.0022585092 -516.55784 0 1257400 -516.55784 -516.55784 0.00035140688 -4.2243449e-05 0.00043352927 0.00066293481 -516.55784 0 1257500 -516.55784 -516.55784 -1.9609682e-06 4.2737422e-06 4.5858219e-06 -1.4742469e-05 -516.55784 0 1257563 -516.55784 -516.55784 -2.9594325e-08 -7.1247547e-08 -3.8666537e-08 2.1131108e-08 -516.55784 0 Loop time of 0.293579 on 1 procs for 613 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 = -516.557796385 -516.557836286 -516.557836286 Force two-norm initial, final = 0.282498 7.16608e-11 Force max component initial, final = 0.238656 5.66435e-11 Final line search alpha, max atom move = 1 5.66435e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24243 | 0.24243 | 0.24243 | 0.0 | 82.58 Neigh | 0.003319 | 0.003319 | 0.003319 | 0.0 | 1.13 Comm | 0.011167 | 0.011167 | 0.011167 | 0.0 | 3.80 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.03 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.20 Other | | 0.036 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257563 -516.57428 -516.57428 -185.47218 -308.24735 -132.41629 -115.75291 -516.57428 0 1257600 -516.57432 -516.57432 -7.9264419 -8.5671692 0.94135625 -16.153513 -516.57432 0 1257700 -516.57433 -516.57433 -1.3146874 -0.97099537 0.46852716 -3.441594 -516.57433 0 1257800 -516.57433 -516.57433 -0.12562324 0.3934949 -0.55105032 -0.2193143 -516.57433 0 1257900 -516.57433 -516.57433 -0.27262668 -0.26814604 -0.36460055 -0.18513344 -516.57433 0 1258000 -516.57433 -516.57433 -0.0080160192 -0.023943625 -0.00816239 0.0080579578 -516.57433 0 1258085 -516.57433 -516.57433 -2.5864941e-06 0.00017773307 -0.0003327591 0.00014726655 -516.57433 0 Loop time of 0.267363 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 = -516.574282593 -516.574327516 -516.574327516 Force two-norm initial, final = 0.283295 3.22914e-07 Force max component initial, final = 0.245042 2.64504e-07 Final line search alpha, max atom move = 1 2.64504e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21599 | 0.21599 | 0.21599 | 0.0 | 80.79 Neigh | 0.0086858 | 0.0086858 | 0.0086858 | 0.0 | 3.25 Comm | 0.010258 | 0.010258 | 0.010258 | 0.0 | 3.84 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.17 Other | | 0.0319 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258085 -516.58148 -516.58148 -116.1664 -179.78321 -65.991119 -102.72487 -516.58148 0 1258100 -516.5815 -516.5815 -20.51002 -35.916799 -0.66942673 -24.943835 -516.5815 0 1258200 -516.58151 -516.58151 -0.2382687 -0.87372616 1.8426368 -1.6837168 -516.58151 0 1258300 -516.58151 -516.58151 0.25722319 1.6447032 -0.47046332 -0.40257032 -516.58151 0 1258400 -516.58151 -516.58151 -0.15033709 -0.89532402 0.66337783 -0.21906508 -516.58151 0 1258500 -516.58151 -516.58151 0.00030978855 0.0050251823 -0.009516313 0.0054204963 -516.58151 0 1258600 -516.58151 -516.58151 -0.00061770476 -0.00069930907 -0.00056777968 -0.00058602554 -516.58151 0 1258700 -516.58151 -516.58151 -1.590482e-07 2.8386664e-07 1.4698014e-08 -7.7570926e-07 -516.58151 0 1258800 -516.58151 -516.58151 2.4509951e-08 6.9916401e-08 -2.0060729e-08 2.3674181e-08 -516.58151 0 1258900 -516.58151 -516.58151 -1.0927051e-08 -9.8569569e-10 -3.1571457e-08 -2.2400048e-10 -516.58151 0 1258933 -516.58151 -516.58151 -4.6596434e-09 -1.3517448e-08 -6.9123731e-09 6.450891e-09 -516.58151 0 Loop time of 0.407076 on 1 procs for 848 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.581476664 -516.58150873 -516.58150873 Force two-norm initial, final = 0.174397 1.42517e-11 Force max component initial, final = 0.142904 1.07445e-11 Final line search alpha, max atom move = 1 1.07445e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33875 | 0.33875 | 0.33875 | 0.0 | 83.22 Neigh | 0.0026412 | 0.0026412 | 0.0026412 | 0.0 | 0.65 Comm | 0.015152 | 0.015152 | 0.015152 | 0.0 | 3.72 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.18 Other | | 0.04968 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258933 -516.5795 -516.5795 35.522174 54.615007 19.282104 32.66941 -516.5795 0 1259000 -516.57951 -516.57951 0.31361 0.092810786 0.45564348 0.39237572 -516.57951 0 1259050 -516.57951 -516.57951 0.094914528 0.14983058 0.12926651 0.0056464947 -516.57951 0 Loop time of 0.059803 on 1 procs for 117 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 = -516.579502842 -516.579506055 -516.579506055 Force two-norm initial, final = 0.0534056 0.000174111 Force max component initial, final = 0.043409 0.000119089 Final line search alpha, max atom move = 1 0.000119089 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050114 | 0.050114 | 0.050114 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022042 | 0.0022042 | 0.0022042 | 0.0 | 3.69 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.16 Other | | 0.007373 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259050 -516.568 -516.568 167.21256 261.26268 100.41867 139.95634 -516.568 0 1259100 -516.56806 -516.56806 -0.74298651 0.80684176 -5.1603496 2.1245483 -516.56806 0 1259200 -516.56806 -516.56806 -0.53419154 -2.3794341 0.6484961 0.12836343 -516.56806 0 1259300 -516.56806 -516.56806 -0.025954218 -0.38072509 0.26029548 0.042566957 -516.56806 0 1259400 -516.56806 -516.56806 -0.077965493 -0.16744005 0.10264374 -0.16910016 -516.56806 0 1259437 -516.56806 -516.56806 0.0033264075 -0.005292225 0.017558722 -0.002287275 -516.56806 0 Loop time of 0.195252 on 1 procs for 387 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 = -516.567997859 -516.568058422 -516.568058422 Force two-norm initial, final = 0.250845 2.47525e-05 Force max component initial, final = 0.20766 1.39575e-05 Final line search alpha, max atom move = 1 1.39575e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16003 | 0.16003 | 0.16003 | 0.0 | 81.96 Neigh | 0.0038807 | 0.0038807 | 0.0038807 | 0.0 | 1.99 Comm | 0.0074122 | 0.0074122 | 0.0074122 | 0.0 | 3.80 Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.03 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.16 Other | | 0.02356 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259437 -516.54866 -516.54866 160.17655 301.31009 148.78749 30.432082 -516.54866 0 1259500 -516.54868 -516.54868 -0.21868492 0.0039859708 0.46365599 -1.1236967 -516.54868 0 1259600 -516.54868 -516.54868 0.00069894796 -0.0024706634 0.0059668319 -0.0013993246 -516.54868 0 1259700 -516.54868 -516.54868 0.00013478581 -0.0013412322 0.00038733503 0.0013582546 -516.54868 0 1259800 -516.54868 -516.54868 -1.3005643e-08 3.4808784e-06 -5.9168864e-06 2.3969911e-06 -516.54868 0 1259900 -516.54868 -516.54868 3.4682818e-08 1.7351726e-08 3.7618222e-09 8.2934906e-08 -516.54868 0 1259961 -516.54868 -516.54868 1.5531959e-09 8.3039603e-09 -2.0505752e-08 1.6861379e-08 -516.54868 0 Loop time of 0.263743 on 1 procs for 524 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.548663016 -516.548676082 -516.548676082 Force two-norm initial, final = 0.268255 2.24503e-11 Force max component initial, final = 0.239515 1.63013e-11 Final line search alpha, max atom move = 1 1.63013e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21829 | 0.21829 | 0.21829 | 0.0 | 82.77 Neigh | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.39 Comm | 0.01014 | 0.01014 | 0.01014 | 0.0 | 3.84 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.05 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.17 Other | | 0.03371 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1259961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259961 -516.52768 -516.52768 111.40037 315.61122 181.95244 -163.36256 -516.52768 0 1260000 -516.52779 -516.52779 -5.9332438 -10.197928 -0.73882195 -6.8629813 -516.52779 0 1260100 -516.5278 -516.5278 0.31131151 -1.7806583 -1.0398066 3.7543994 -516.5278 0 1260200 -516.5278 -516.5278 0.18671024 -0.073491995 0.56029972 0.073322983 -516.5278 0 1260300 -516.5278 -516.5278 0.0059530589 0.0084023956 0.00055646389 0.0089003171 -516.5278 0 1260400 -516.5278 -516.5278 -0.015548765 -0.022460231 -0.025669379 0.0014833138 -516.5278 0 1260500 -516.5278 -516.5278 -0.004603772 -0.0031441765 -0.0024657436 -0.0082013959 -516.5278 0 1260600 -516.5278 -516.5278 -0.007910214 -0.0050491749 -0.0037154564 -0.014966011 -516.5278 0 1260700 -516.5278 -516.5278 0.0066609023 0.0057966347 0.0050317541 0.009154318 -516.5278 0 1260800 -516.5278 -516.5278 0.0038861783 0.0022351443 0.0014074339 0.0080159566 -516.5278 0 1260900 -516.5278 -516.5278 -0.0045975676 -0.0037895466 -0.0034232052 -0.0065799508 -516.5278 0 1261000 -516.5278 -516.5278 -0.012612146 -0.0096147931 -0.0082236661 -0.01999798 -516.5278 0 1261100 -516.5278 -516.5278 -0.011733506 -0.0074396689 -0.0054947818 -0.022266068 -516.5278 0 1261200 -516.5278 -516.5278 -0.0044124926 -0.0028379141 -0.0021672364 -0.0082323274 -516.5278 0 1261300 -516.5278 -516.5278 0.016275917 0.010764937 0.0083230522 0.029739762 -516.5278 0 1261400 -516.5278 -516.5278 0.0082871152 0.0044274179 0.0027704927 0.017663435 -516.5278 0 1261500 -516.5278 -516.5278 -0.0041904396 -0.0026220682 -0.0019074967 -0.008041754 -516.5278 0 1261600 -516.5278 -516.5278 0.0074792586 0.0039819723 0.0023169549 0.016138849 -516.5278 0 1261700 -516.5278 -516.5278 -0.0088377637 -0.0072419128 -0.0065187955 -0.012752583 -516.5278 0 1261800 -516.5278 -516.5278 -0.0039404537 -0.0023404477 -0.0015665254 -0.0079143881 -516.5278 0 1261900 -516.5278 -516.5278 -0.006486714 -0.004261243 -0.003338651 -0.011860248 -516.5278 0 1262000 -516.5278 -516.5278 -0.0094190161 -0.0084821824 -0.0080643043 -0.011710562 -516.5278 0 1262100 -516.5278 -516.5278 0.0044229994 0.0029562441 0.0023059956 0.0080067585 -516.5278 0 1262200 -516.5278 -516.5278 0.011498982 0.0072249766 0.0052305722 0.022041397 -516.5278 0 1262300 -516.5278 -516.5278 0.0037493327 0.0025457052 0.0019100686 0.0067922242 -516.5278 0 1262400 -516.5278 -516.5278 0.0034494165 0.0019535411 0.0011601647 0.0072345436 -516.5278 0 1262500 -516.5278 -516.5278 0.0043264745 0.0028894047 0.0022167888 0.0078732301 -516.5278 0 1262600 -516.5278 -516.5278 -0.009416986 -0.0084793151 -0.0080612596 -0.011710383 -516.5278 0 1262700 -516.5278 -516.5278 0.0033014548 0.0015270431 0.00054992531 0.0078273961 -516.5278 0 1262800 -516.5278 -516.5278 0.015745455 0.010172494 0.0076429432 0.029420929 -516.5278 0 1262900 -516.5278 -516.5278 0.025104545 0.016975605 0.013440126 0.044897902 -516.5278 0 1263000 -516.5278 -516.5278 0.0042469271 0.0027804571 0.0020981489 0.0078621754 -516.5278 0 1263100 -516.5278 -516.5278 0.0042253324 0.0027673654 0.0020884668 0.0078201651 -516.5278 0 1263200 -516.5278 -516.5278 0.010921368 0.0065046943 0.0043816247 0.021877786 -516.5278 0 1263300 -516.5278 -516.5278 0.010897704 0.0065015434 0.0043564233 0.021835144 -516.5278 0 1263400 -516.5278 -516.5278 0.015148092 0.0094785831 0.0068313967 0.029134296 -516.5278 0 1263500 -516.5278 -516.5278 0.0032581219 0.0014014235 0.00032664173 0.0080463005 -516.5278 0 1263600 -516.5278 -516.5278 -0.018070442 -0.009699791 -0.005772083 -0.038739453 -516.5278 0 1263700 -516.5278 -516.5278 0.013355228 0.0080017652 0.0057628183 0.026301101 -516.5278 0 1263800 -516.5278 -516.5278 0.0073478609 0.0047598703 0.0034983161 0.013785396 -516.5278 0 1263900 -516.5278 -516.5278 -0.02159176 -0.011496443 -0.0067599476 -0.046518889 -516.5278 0 1264000 -516.5278 -516.5278 -0.013415443 -0.011350687 -0.010433227 -0.018462415 -516.5278 0 1264100 -516.5278 -516.5278 -0.013286775 -0.0109028 -0.0098576336 -0.019099893 -516.5278 0 1264200 -516.5278 -516.5278 0.0078176845 0.0050013585 0.0036473632 0.014804332 -516.5278 0 1264300 -516.5278 -516.5278 -0.016318488 -0.011887561 -0.00983966 -0.027228243 -516.5278 0 1264400 -516.5278 -516.5278 -0.015323413 -0.012576105 -0.011315984 -0.022078151 -516.5278 0 1264500 -516.5278 -516.5278 -0.016312311 -0.011872316 -0.0098290564 -0.027235562 -516.5278 0 1264600 -516.5278 -516.5278 0.007462097 0.0046058622 0.0031518962 0.014628533 -516.5278 0 1264700 -516.5278 -516.5278 -0.017201227 -0.0137432 -0.012148362 -0.025712119 -516.5278 0 1264800 -516.5278 -516.5278 -0.016598721 -0.012477157 -0.010589369 -0.026729635 -516.5278 0 1264900 -516.5278 -516.5278 0.01463413 0.0083486587 0.0053525246 0.030201206 -516.5278 0 1264961 -516.5278 -516.5278 0.026521777 0.016569456 0.01194086 0.051055015 -516.5278 0 Loop time of 2.45479 on 1 procs for 5000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -516.527684124 -516.52780217 -516.527802175 Force two-norm initial, final = 0.320475 4.37839e-05 Force max component initial, final = 0.250904 4.05926e-05 Final line search alpha, max atom move = 1 4.05926e-05 Iterations, force evaluations = 5000 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0488 | 2.0488 | 2.0488 | 0.0 | 83.46 Neigh | 0.010467 | 0.010467 | 0.010467 | 0.0 | 0.43 Comm | 0.090746 | 0.090746 | 0.090746 | 0.0 | 3.70 Output | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.03 Modify | 0.0042677 | 0.0042677 | 0.0042677 | 0.0 | 0.17 Other | | 0.2997 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264961 -516.51205 -516.51205 76.028147 373.04998 211.52255 -356.48808 -516.51205 0 1265000 -516.51254 -516.51254 2.0778514 -0.26276521 -1.3922891 7.8886085 -516.51254 0 1265100 -516.51258 -516.51258 1.0798516 3.9990457 3.3764389 -4.1359298 -516.51258 0 1265200 -516.51258 -516.51258 1.5952405 0.39223765 2.8358735 1.5576103 -516.51258 0 1265300 -516.51258 -516.51258 -0.28002844 -0.3111112 1.0632371 -1.5922113 -516.51258 0 1265400 -516.51258 -516.51258 0.006639994 -0.0024255063 -0.0066715419 0.02901703 -516.51258 0 1265500 -516.51258 -516.51258 0.00028256122 0.00032383567 0.00036699076 0.00015685724 -516.51258 0 1265600 -516.51258 -516.51258 1.2377516e-05 9.3767546e-06 1.3101626e-05 1.4654168e-05 -516.51258 0 1265700 -516.51258 -516.51258 -1.0890478e-08 1.855154e-07 -5.8675118e-08 -1.5951172e-07 -516.51258 0 1265775 -516.51258 -516.51258 1.7217402e-08 2.0830326e-08 1.4568676e-08 1.6253204e-08 -516.51258 0 Loop time of 0.420868 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.512045224 -516.512580373 -516.512580373 Force two-norm initial, final = 0.452908 2.79324e-11 Force max component initial, final = 0.296578 1.65582e-11 Final line search alpha, max atom move = 1 1.65582e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34224 | 0.34224 | 0.34224 | 0.0 | 81.32 Neigh | 0.014309 | 0.014309 | 0.014309 | 0.0 | 3.40 Comm | 0.0158 | 0.0158 | 0.0158 | 0.0 | 3.75 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.16 Other | | 0.04771 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1265775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265775 -516.50908 -516.50908 52.881735 471.24414 238.00253 -550.60147 -516.50908 0 1265800 -516.51026 -516.51026 -18.447282 -60.448186 -10.631512 15.737852 -516.51026 0 1265900 -516.51045 -516.51045 -22.07633 3.5317742 -33.936653 -35.824109 -516.51045 0 1266000 -516.51045 -516.51045 -0.81261269 -0.91640386 -2.3539047 0.83247049 -516.51045 0 1266100 -516.51045 -516.51045 0.12528216 0.055212115 0.33011113 -0.0094767655 -516.51045 0 1266200 -516.51045 -516.51045 0.10711211 0.18251286 0.62161782 -0.48279435 -516.51045 0 1266300 -516.51045 -516.51045 0.0039646942 0.0052912684 0.0035180043 0.00308481 -516.51045 0 1266400 -516.51045 -516.51045 0.00010265371 0.00013703776 3.7580559e-05 0.0001333428 -516.51045 0 1266500 -516.51045 -516.51045 -1.5014169e-09 -1.4273454e-09 2.3452776e-08 -2.6529681e-08 -516.51045 0 1266600 -516.51045 -516.51045 -7.7439395e-09 -1.3050899e-08 4.5874025e-09 -1.4768322e-08 -516.51045 0 1266643 -516.51045 -516.51045 -1.291861e-08 -1.5732205e-08 -1.0572465e-08 -1.2451161e-08 -516.51045 0 Loop time of 0.496592 on 1 procs for 868 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 = -516.509075396 -516.510452879 -516.510452879 Force two-norm initial, final = 0.622648 2.04656e-11 Force max component initial, final = 0.437722 1.25042e-11 Final line search alpha, max atom move = 1 1.25042e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39989 | 0.39989 | 0.39989 | 0.0 | 80.53 Neigh | 0.018231 | 0.018231 | 0.018231 | 0.0 | 3.67 Comm | 0.018709 | 0.018709 | 0.018709 | 0.0 | 3.77 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.18 Other | | 0.05873 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1266643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266643 -516.52578 -516.52578 13.938121 552.89325 252.23327 -763.31216 -516.52578 0 1266700 -516.5284 -516.5284 -13.420815 41.780757 17.057971 -99.101173 -516.5284 0 1266800 -516.52851 -516.52851 -5.9067526 -0.63673594 0.2699668 -17.353489 -516.52851 0 1266900 -516.52851 -516.52851 -0.4228538 0.3655541 -0.55150976 -1.0826057 -516.52851 0 1267000 -516.52851 -516.52851 -0.70600549 -0.70232869 -0.6693783 -0.74630948 -516.52851 0 1267100 -516.52851 -516.52851 -0.011937511 0.0065550486 -0.00096609802 -0.041401482 -516.52851 0 1267200 -516.52851 -516.52851 0.0036846328 0.0025006235 0.0068676407 0.0016856341 -516.52851 0 1267300 -516.52851 -516.52851 1.4465999e-05 -7.0663265e-06 1.7405226e-05 3.3059099e-05 -516.52851 0 1267354 -516.52851 -516.52851 4.349994e-05 3.8850098e-05 3.6579003e-05 5.507072e-05 -516.52851 0 Loop time of 0.392925 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.525780344 -516.528507321 -516.528507321 Force two-norm initial, final = 0.799711 6.28323e-08 Force max component initial, final = 0.606767 4.37853e-08 Final line search alpha, max atom move = 1 4.37853e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31278 | 0.31278 | 0.31278 | 0.0 | 79.60 Neigh | 0.01981 | 0.01981 | 0.01981 | 0.0 | 5.04 Comm | 0.014977 | 0.014977 | 0.014977 | 0.0 | 3.81 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.16 Other | | 0.04461 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267354 -516.56254 -516.56254 122.88918 728.79643 310.61816 -670.74705 -516.56254 0 1267400 -516.56444 -516.56444 -18.436578 -7.9858144 -34.481459 -12.842459 -516.56444 0 1267500 -516.56454 -516.56454 -0.35337024 -0.23221631 -1.756302 0.9284076 -516.56454 0 1267600 -516.56455 -516.56455 0.69951284 -0.75948642 0.84709179 2.0109332 -516.56455 0 1267700 -516.56455 -516.56455 -0.041552966 0.20912 0.046626722 -0.38040561 -516.56455 0 1267800 -516.56455 -516.56455 -0.016161534 -0.016430501 -0.0043518207 -0.027702281 -516.56455 0 1267900 -516.56455 -516.56455 -0.00017989917 -0.00071285146 -0.00014395017 0.00031710413 -516.56455 0 1267953 -516.56455 -516.56455 -2.1072232e-06 0.00029244009 -1.687097e-05 -0.00028189079 -516.56455 0 Loop time of 0.319598 on 1 procs for 599 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.562543709 -516.56454558 -516.56454558 Force two-norm initial, final = 0.843023 3.36755e-07 Force max component initial, final = 0.579233 2.32362e-07 Final line search alpha, max atom move = 1 2.32362e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25333 | 0.25333 | 0.25333 | 0.0 | 79.27 Neigh | 0.017514 | 0.017514 | 0.017514 | 0.0 | 5.48 Comm | 0.012205 | 0.012205 | 0.012205 | 0.0 | 3.82 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.03 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.17 Other | | 0.03591 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1267953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267953 -516.60496 -516.60496 279.0951 1048.5348 311.47461 -522.7241 -516.60496 0 1268000 -516.60622 -516.60622 8.415009 4.8944155 51.203395 -30.852784 -516.60622 0 1268100 -516.60629 -516.60629 0.07586154 0.24418826 0.62521113 -0.64181476 -516.60629 0 1268200 -516.60629 -516.60629 0.88577691 0.58964446 0.92408483 1.1436014 -516.60629 0 1268300 -516.60629 -516.60629 0.10300569 0.11440048 0.091839697 0.1027769 -516.60629 0 1268400 -516.60629 -516.60629 0.0016209454 0.0038675918 0.0026035168 -0.0016082725 -516.60629 0 1268441 -516.60629 -516.60629 0.00049728998 0.00039960194 0.00083798563 0.00025428238 -516.60629 0 Loop time of 0.272375 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.604959876 -516.606286698 -516.606286698 Force two-norm initial, final = 0.973137 7.66483e-07 Force max component initial, final = 0.833314 6.66022e-07 Final line search alpha, max atom move = 1 6.66022e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21444 | 0.21444 | 0.21444 | 0.0 | 78.73 Neigh | 0.014549 | 0.014549 | 0.014549 | 0.0 | 5.34 Comm | 0.010705 | 0.010705 | 0.010705 | 0.0 | 3.93 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.16 Other | | 0.03216 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268441 -516.64504 -516.64504 187.7858 888.6471 242.72602 -568.01571 -516.64504 0 1268500 -516.64648 -516.64648 43.377402 52.056251 55.192688 22.883267 -516.64648 0 1268600 -516.64658 -516.64658 4.9989039 -1.1603083 3.5822338 12.574786 -516.64658 0 1268700 -516.64658 -516.64658 1.8668774 2.8201016 2.5162127 0.26431787 -516.64658 0 1268800 -516.64658 -516.64658 0.0065815788 0.026945381 0.013603741 -0.020804386 -516.64658 0 1268892 -516.64658 -516.64658 0.00024910978 -0.0016172353 -0.00044524909 0.0028098137 -516.64658 0 Loop time of 0.235862 on 1 procs for 451 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.645036976 -516.646576315 -516.646576315 Force two-norm initial, final = 0.872879 5.2493e-06 Force max component initial, final = 0.706296 2.23394e-06 Final line search alpha, max atom move = 1 2.23394e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17986 | 0.17986 | 0.17986 | 0.0 | 76.26 Neigh | 0.018613 | 0.018613 | 0.018613 | 0.0 | 7.89 Comm | 0.0097332 | 0.0097332 | 0.0097332 | 0.0 | 4.13 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.16 Other | | 0.02721 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1268892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268892 -516.68508 -516.68508 -1.7797795 563.06002 115.4302 -683.82955 -516.68508 0 1268900 -516.68648 -516.68648 101.46086 -8.713938 179.67074 133.42579 -516.68648 0 1269000 -516.68721 -516.68721 10.19711 13.035324 -23.129916 40.685921 -516.68721 0 1269100 -516.68725 -516.68725 -0.52954338 1.2760143 -1.7697202 -1.0949243 -516.68725 0 1269200 -516.68726 -516.68726 -0.2738788 -1.2299443 1.1731988 -0.7648909 -516.68726 0 1269300 -516.68726 -516.68726 -0.033918862 0.25462333 -0.060673786 -0.29570613 -516.68726 0 1269400 -516.68726 -516.68726 -0.031217443 -0.036688094 0.0028991011 -0.059863334 -516.68726 0 Loop time of 0.249353 on 1 procs for 508 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 = -516.685081457 -516.687255496 -516.687255496 Force two-norm initial, final = 0.731987 5.60537e-05 Force max component initial, final = 0.543512 4.75896e-05 Final line search alpha, max atom move = 1 4.75896e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19199 | 0.19199 | 0.19199 | 0.0 | 77.00 Neigh | 0.017002 | 0.017002 | 0.017002 | 0.0 | 6.82 Comm | 0.010461 | 0.010461 | 0.010461 | 0.0 | 4.20 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.04 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.17 Other | | 0.02939 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1269400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269400 -516.72649 -516.72649 -279.68224 34.335653 -4.303146 -869.07923 -516.72649 0 1269500 -516.72989 -516.72989 0.21677415 -8.4059652 -1.1709173 10.227205 -516.72989 0 1269600 -516.72995 -516.72995 -0.18466151 -0.22559293 -0.41905651 0.090664891 -516.72995 0 1269700 -516.72995 -516.72995 -0.33966141 -0.014311769 -0.18086128 -0.82381117 -516.72995 0 1269800 -516.72995 -516.72995 -1.3207777 -0.97301112 -0.65451067 -2.3348113 -516.72995 0 1269872 -516.72995 -516.72995 -0.073157475 -0.068293886 -0.0023969169 -0.14878162 -516.72995 0 Loop time of 0.233413 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 = -516.726492647 -516.729953231 -516.729953231 Force two-norm initial, final = 0.727054 0.000144079 Force max component initial, final = 0.690666 0.000118244 Final line search alpha, max atom move = 1 0.000118244 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17157 | 0.17157 | 0.17157 | 0.0 | 73.50 Neigh | 0.025193 | 0.025193 | 0.025193 | 0.0 | 10.79 Comm | 0.010163 | 0.010163 | 0.010163 | 0.0 | 4.35 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.15 Other | | 0.02609 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1269872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269872 -516.76922 -516.76922 -565.78872 -543.26645 -99.949524 -1054.1502 -516.76922 0 1269900 -516.77385 -516.77385 -73.571465 104.0305 -262.0984 -62.6465 -516.77385 0 1270000 -516.77429 -516.77429 -0.4098893 -3.8301372 5.1462323 -2.545763 -516.77429 0 1270100 -516.77431 -516.77431 -0.81987934 -0.4463022 -1.2639171 -0.74941869 -516.77431 0 1270200 -516.77431 -516.77431 0.0049383621 -0.004822748 -0.024601792 0.044239627 -516.77431 0 1270300 -516.77431 -516.77431 -0.0070977014 -0.0045442053 -0.0095666157 -0.0071822833 -516.77431 0 1270400 -516.77431 -516.77431 -1.3887539e-05 -7.8094771e-07 -4.2649898e-05 1.7682279e-06 -516.77431 0 1270500 -516.77431 -516.77431 -9.9798916e-08 -1.0498934e-07 9.1560689e-08 -2.859681e-07 -516.77431 0 1270599 -516.77431 -516.77431 -2.7592426e-09 -1.8515617e-09 3.1148837e-10 -6.7376545e-09 -516.77431 0 Loop time of 0.372556 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.769219567 -516.774307929 -516.774307929 Force two-norm initial, final = 0.983611 1.37813e-11 Force max component initial, final = 0.837487 5.3522e-12 Final line search alpha, max atom move = 1 5.3522e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29287 | 0.29287 | 0.29287 | 0.0 | 78.61 Neigh | 0.017571 | 0.017571 | 0.017571 | 0.0 | 4.72 Comm | 0.015375 | 0.015375 | 0.015375 | 0.0 | 4.13 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.17 Other | | 0.04598 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 1270599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270599 -516.81437 -516.81437 -596.80201 -683.9091 -104.792 -1001.7049 -516.81437 0 1270600 -516.81451 -516.81451 61.355129 -12.733685 326.77465 -129.97558 -516.81451 0 1270700 -516.81851 -516.81851 14.801595 34.700555 -10.145729 19.849959 -516.81851 0 1270800 -516.81852 -516.81852 -0.30658189 -0.076239638 0.47003858 -1.3135446 -516.81852 0 1270900 -516.81852 -516.81852 0.054003292 1.1965106 0.45227662 -1.4867774 -516.81852 0 1271000 -516.81852 -516.81852 -0.13746185 -0.10068026 -0.14469085 -0.16701444 -516.81852 0 1271100 -516.81852 -516.81852 -0.00086573204 -0.0009021781 -0.00099632367 -0.00069869435 -516.81852 0 1271200 -516.81852 -516.81852 -1.3548118e-06 -1.9586218e-06 -1.6111534e-06 -4.9466039e-07 -516.81852 0 1271272 -516.81852 -516.81852 -1.9062188e-07 -3.3550019e-07 1.7565443e-07 -4.1201989e-07 -516.81852 0 Loop time of 0.335044 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 = -516.814370536 -516.818522392 -516.818522392 Force two-norm initial, final = 0.999514 4.75213e-10 Force max component initial, final = 0.795423 3.27124e-10 Final line search alpha, max atom move = 1 3.27124e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26229 | 0.26229 | 0.26229 | 0.0 | 78.28 Neigh | 0.017949 | 0.017949 | 0.017949 | 0.0 | 5.36 Comm | 0.013974 | 0.013974 | 0.013974 | 0.0 | 4.17 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.04 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.18 Other | | 0.04011 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 1271272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271272 -516.84854 -516.84854 -353.62699 -506.33086 61.786265 -616.33637 -516.84854 0 1271300 -516.84975 -516.84975 -97.723323 -85.653081 -204.3948 -3.1220928 -516.84975 0 1271400 -516.84986 -516.84986 0.87954514 -0.031316197 1.9907316 0.67921997 -516.84986 0 1271500 -516.84986 -516.84986 0.65787289 -0.34163169 1.1505846 1.1646657 -516.84986 0 1271600 -516.84986 -516.84986 0.011042455 0.0066054337 0.007018997 0.019502933 -516.84986 0 1271700 -516.84986 -516.84986 0.0045618675 0.0061256112 0.0098852853 -0.002325294 -516.84986 0 1271800 -516.84986 -516.84986 0.003007169 0.00010406341 0.0031679241 0.0057495194 -516.84986 0 1271900 -516.84986 -516.84986 0.0021713339 0.001026829 0.0025161119 0.0029710608 -516.84986 0 1272000 -516.84986 -516.84986 -0.0013698247 -0.0023663604 -0.00044961484 -0.0012934989 -516.84986 0 1272100 -516.84986 -516.84986 8.0926272e-07 1.398333e-05 -5.5773874e-06 -5.9781545e-06 -516.84986 0 1272120 -516.84986 -516.84986 -1.2562694e-05 -0.00021136897 -3.0099909e-05 0.0002037808 -516.84986 0 Loop time of 0.416599 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 = -516.848542912 -516.849859175 -516.849859175 Force two-norm initial, final = 0.651996 2.34527e-07 Force max component initial, final = 0.489188 1.67747e-07 Final line search alpha, max atom move = 1 1.67747e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3325 | 0.3325 | 0.3325 | 0.0 | 79.81 Neigh | 0.017297 | 0.017297 | 0.017297 | 0.0 | 4.15 Comm | 0.016364 | 0.016364 | 0.016364 | 0.0 | 3.93 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.04 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.17 Other | | 0.04958 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 1272120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272120 -516.85432 -516.85432 -261.61886 -622.10572 162.22802 -324.97887 -516.85432 0 1272200 -516.85467 -516.85467 -3.194051 -4.5080947 -1.7324785 -3.3415797 -516.85467 0 1272300 -516.85468 -516.85468 1.461184 1.779738 0.026389107 2.5774248 -516.85468 0 1272400 -516.85468 -516.85468 0.011944702 0.0019664176 0.019179386 0.014688301 -516.85468 0 1272500 -516.85468 -516.85468 -1.501195e-06 -0.00044414819 -0.00044337741 0.00088302201 -516.85468 0 1272505 -516.85468 -516.85468 3.6436563e-05 0.0012598303 0.0011567326 -0.0023072532 -516.85468 0 Loop time of 0.216185 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.854324656 -516.854676079 -516.854676079 Force two-norm initial, final = 0.575701 2.28631e-06 Force max component initial, final = 0.493648 1.83067e-06 Final line search alpha, max atom move = 1 1.83067e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17083 | 0.17083 | 0.17083 | 0.0 | 79.02 Neigh | 0.010995 | 0.010995 | 0.010995 | 0.0 | 5.09 Comm | 0.0084136 | 0.0084136 | 0.0084136 | 0.0 | 3.89 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.16 Other | | 0.02552 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 1272505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272505 -516.82912 -516.82912 -237.3969 -815.64893 186.83932 -83.381084 -516.82912 0 1272600 -516.82924 -516.82924 -2.5776517 -2.5329626 -3.7865363 -1.4134563 -516.82924 0 1272700 -516.82924 -516.82924 -0.034106229 -0.0881192 -0.10605766 0.091858168 -516.82924 0 1272800 -516.82924 -516.82924 -0.00018354127 -0.00022417113 0.00096044978 -0.0012869025 -516.82924 0 1272812 -516.82924 -516.82924 -0.0012998052 -0.002893531 0.0060190886 -0.0070249732 -516.82924 0 Loop time of 0.156617 on 1 procs for 307 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.829122613 -516.829241817 -516.829241817 Force two-norm initial, final = 0.667214 7.97958e-06 Force max component initial, final = 0.647123 5.5727e-06 Final line search alpha, max atom move = 1 5.5727e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13074 | 0.13074 | 0.13074 | 0.0 | 83.48 Neigh | 0.0019011 | 0.0019011 | 0.0019011 | 0.0 | 1.21 Comm | 0.0055587 | 0.0055587 | 0.0055587 | 0.0 | 3.55 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.03 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.16 Other | | 0.01812 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1272812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272812 -516.89772 -516.89772 -341.29541 -143.09722 -93.535202 -787.2538 -516.89772 0 1272900 -516.89995 -516.89995 0.2743151 4.4779932 -7.7700484 4.1150005 -516.89995 0 1273000 -516.89996 -516.89996 -6.133638 -8.6304751 -2.7577354 -7.0127036 -516.89996 0 1273100 -516.89996 -516.89996 -0.12554866 -0.015617508 -0.25724397 -0.10378451 -516.89996 0 1273200 -516.89996 -516.89996 -0.0050686926 -0.028880429 0.014465434 -0.00079108191 -516.89996 0 1273300 -516.89996 -516.89996 -0.00023462985 -0.00079249654 0.0002168495 -0.00012824249 -516.89996 0 1273344 -516.89996 -516.89996 -0.00032904366 -0.00048057711 -0.00020445604 -0.00030209781 -516.89996 0 Loop time of 0.286024 on 1 procs for 532 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 = -516.897724315 -516.899956913 -516.899956913 Force two-norm initial, final = 0.670905 4.81975e-07 Force max component initial, final = 0.624515 3.81136e-07 Final line search alpha, max atom move = 1 3.81136e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23159 | 0.23159 | 0.23159 | 0.0 | 80.97 Neigh | 0.010273 | 0.010273 | 0.010273 | 0.0 | 3.59 Comm | 0.010484 | 0.010484 | 0.010484 | 0.0 | 3.67 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.15 Other | | 0.03316 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1273344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273344 -516.85044 -516.85044 7.4194099 -545.99846 298.97666 269.28002 -516.85044 0 1273400 -516.85086 -516.85086 2.7374638 2.2669794 2.3726357 3.5727763 -516.85086 0 1273500 -516.85087 -516.85087 0.076635016 0.098491958 -0.051184252 0.18259734 -516.85087 0 1273584 -516.85087 -516.85087 -0.0023809439 -0.0099871452 0.022566582 -0.019722269 -516.85087 0 Loop time of 0.118972 on 1 procs for 240 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 = -516.8504365 -516.850868387 -516.850868387 Force two-norm initial, final = 0.544871 2.96531e-05 Force max component initial, final = 0.433027 1.7895e-05 Final line search alpha, max atom move = 1 1.7895e-05 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093662 | 0.093662 | 0.093662 | 0.0 | 78.73 Neigh | 0.0073774 | 0.0073774 | 0.0073774 | 0.0 | 6.20 Comm | 0.004621 | 0.004621 | 0.004621 | 0.0 | 3.88 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.02 Modify | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.15 Other | | 0.0131 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273584 -516.78479 -516.78479 144.91698 -426.49026 295.14474 566.09645 -516.78479 0 1273600 -516.78595 -516.78595 15.067281 29.419499 14.761715 1.0206285 -516.78595 0 1273700 -516.78616 -516.78616 -6.7243367 -23.192558 13.747439 -10.727891 -516.78616 0 1273800 -516.78617 -516.78617 -3.5873745 -2.95578 -3.4035222 -4.4028213 -516.78617 0 1273900 -516.78617 -516.78617 -0.013879452 -0.075467104 -0.041927665 0.075756415 -516.78617 0 1273922 -516.78617 -516.78617 -0.011847764 -0.012925544 -0.010075362 -0.012542386 -516.78617 0 Loop time of 0.191369 on 1 procs for 338 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 = -516.784787762 -516.786168207 -516.786168207 Force two-norm initial, final = 0.628501 1.80611e-05 Force max component initial, final = 0.448983 1.02552e-05 Final line search alpha, max atom move = 1 1.02552e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14137 | 0.14137 | 0.14137 | 0.0 | 73.87 Neigh | 0.018489 | 0.018489 | 0.018489 | 0.0 | 9.66 Comm | 0.0084038 | 0.0084038 | 0.0084038 | 0.0 | 4.39 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.04 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.14 Other | | 0.02276 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1273922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273922 -516.71496 -516.71496 236.57412 -274.05821 217.90823 765.87234 -516.71496 0 1274000 -516.71739 -516.71739 -1.9863323 1.4388915 -11.329794 3.9319058 -516.71739 0 1274100 -516.71744 -516.71744 -0.49990011 -1.1339596 -0.64347242 0.27773167 -516.71744 0 1274200 -516.71744 -516.71744 0.65911066 3.9875009 2.5972737 -4.6074426 -516.71744 0 1274300 -516.71744 -516.71744 0.11502957 -0.18960209 0.71053095 -0.17584015 -516.71744 0 1274400 -516.71744 -516.71744 0.00037108836 -0.0024271649 0.0034238122 0.00011661787 -516.71744 0 1274500 -516.71744 -516.71744 4.1908577e-05 -0.00011752138 0.00039438966 -0.00015114255 -516.71744 0 1274600 -516.71744 -516.71744 1.5556382e-06 7.0348268e-06 9.931261e-06 -1.2299173e-05 -516.71744 0 1274700 -516.71744 -516.71744 -1.0161425e-07 -1.3385757e-07 -7.461784e-08 -9.6367347e-08 -516.71744 0 1274741 -516.71744 -516.71744 5.3681717e-09 3.7923153e-09 9.3026595e-09 3.0095403e-09 -516.71744 0 Loop time of 0.40962 on 1 procs for 819 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.714956816 -516.717442956 -516.717442956 Force two-norm initial, final = 0.69879 1.08167e-11 Force max component initial, final = 0.607523 7.3805e-12 Final line search alpha, max atom move = 1 7.3805e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31688 | 0.31688 | 0.31688 | 0.0 | 77.36 Neigh | 0.024276 | 0.024276 | 0.024276 | 0.0 | 5.93 Comm | 0.017192 | 0.017192 | 0.017192 | 0.0 | 4.20 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.03 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.17 Other | | 0.05048 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 1274741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274741 -516.65363 -516.65363 350.69164 -30.528862 129.36605 953.23772 -516.65363 0 1274800 -516.65747 -516.65747 58.628419 175.9972 165.81635 -165.9283 -516.65747 0 1274900 -516.65768 -516.65768 -3.7812999 -15.926444 6.7202461 -2.137702 -516.65768 0 1275000 -516.65768 -516.65768 -0.078975127 -0.10116141 -0.052252529 -0.083511438 -516.65768 0 1275100 -516.65768 -516.65768 1.5971143e-06 0.064746283 -0.027336666 -0.037404825 -516.65768 0 1275200 -516.65768 -516.65768 -0.0069782227 -0.011468905 -0.0026592689 -0.0068064948 -516.65768 0 1275300 -516.65768 -516.65768 -4.3948948e-05 -8.0384823e-05 2.4875671e-05 -7.6337691e-05 -516.65768 0 1275337 -516.65768 -516.65768 2.8776384e-05 1.2687919e-05 4.3474418e-05 3.0166814e-05 -516.65768 0 Loop time of 0.320671 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.653632944 -516.657680048 -516.657680048 Force two-norm initial, final = 0.803772 4.36608e-08 Force max component initial, final = 0.756339 3.45074e-08 Final line search alpha, max atom move = 1 3.45074e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24369 | 0.24369 | 0.24369 | 0.0 | 76.00 Neigh | 0.022635 | 0.022635 | 0.022635 | 0.0 | 7.06 Comm | 0.013623 | 0.013623 | 0.013623 | 0.0 | 4.25 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.17 Other | | 0.04007 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 Neighbor list builds = 83 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275337 -516.61584 -516.61584 506.31949 329.19369 45.263324 1144.5015 -516.61584 0 1275400 -516.62193 -516.62193 -74.568283 -151.22633 87.633908 -160.11243 -516.62193 0 1275500 -516.62216 -516.62216 3.0098985 5.8278546 -1.850897 5.052738 -516.62216 0 1275600 -516.62216 -516.62216 1.22312 2.9193094 -1.3603779 2.1104284 -516.62216 0 1275700 -516.62217 -516.62217 0.062680199 0.30018109 0.22660832 -0.33874881 -516.62217 0 1275800 -516.62217 -516.62217 -0.4333089 -0.19838167 -0.47736995 -0.6241751 -516.62217 0 1275900 -516.62217 -516.62217 -0.013404025 -0.0091691039 -0.0094116413 -0.021631328 -516.62217 0 1276000 -516.62217 -516.62217 -0.0017690065 -0.0023718196 -0.0040455333 0.0011103333 -516.62217 0 1276100 -516.62217 -516.62217 -1.9127479e-05 -3.0454568e-05 -2.6912917e-05 -1.4952883e-08 -516.62217 0 1276200 -516.62217 -516.62217 -2.4701054e-08 -2.1804047e-08 -2.8244922e-08 -2.4054194e-08 -516.62217 0 1276265 -516.62217 -516.62217 3.978503e-11 -5.282788e-10 -2.5670873e-09 3.2147212e-09 -516.62217 0 Loop time of 0.440528 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.615835331 -516.622166128 -516.622166128 Force two-norm initial, final = 0.99191 5.20024e-12 Force max component initial, final = 0.908444 2.55188e-12 Final line search alpha, max atom move = 1 2.55188e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34567 | 0.34567 | 0.34567 | 0.0 | 78.47 Neigh | 0.022419 | 0.022419 | 0.022419 | 0.0 | 5.09 Comm | 0.018058 | 0.018058 | 0.018058 | 0.0 | 4.10 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.17 Other | | 0.0535 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 1276265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276265 -516.61003 -516.61003 476.37052 467.08863 19.15155 942.87137 -516.61003 0 1276300 -516.61363 -516.61363 60.873191 252.08905 -166.247 96.777525 -516.61363 0 1276400 -516.61393 -516.61393 9.843595 36.181685 1.4894525 -8.1403521 -516.61393 0 1276437 -516.61398 -516.61398 1.5247971 5.6563124 0.30437729 -1.3862985 -516.61398 0 Loop time of 0.092705 on 1 procs for 172 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.610031762 -516.613978221 -516.613978221 Force two-norm initial, final = 0.87079 0.00563573 Force max component initial, final = 0.748818 0.00449339 Final line search alpha, max atom move = 0.000244141 1.09702e-06 Iterations, force evaluations = 172 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065458 | 0.065458 | 0.065458 | 0.0 | 70.61 Neigh | 0.013647 | 0.013647 | 0.013647 | 0.0 | 14.72 Comm | 0.004055 | 0.004055 | 0.004055 | 0.0 | 4.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.03 Modify | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.15 Other | | 0.009378 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 1276437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276437 -516.61521 -516.61521 379.66018 445.32647 48.300895 645.35318 -516.61521 0 1276500 -516.61688 -516.61688 -95.420305 -56.787858 -70.166775 -159.30628 -516.61688 0 1276600 -516.61701 -516.61701 -1.5205947 -0.58252597 -0.3961013 -3.5831569 -516.61701 0 1276700 -516.61702 -516.61702 0.49221512 -1.6656842 -0.43287896 3.5752085 -516.61702 0 1276800 -516.61702 -516.61702 -0.59769905 -0.61219907 -0.62053728 -0.5603608 -516.61702 0 1276900 -516.61702 -516.61702 -0.44895019 -0.77104705 0.1373925 -0.71319603 -516.61702 0 1277000 -516.61702 -516.61702 -0.010131063 0.00034228191 -0.02385483 -0.0068806425 -516.61702 0 1277100 -516.61702 -516.61702 -0.0025216095 -0.00113682 -0.0045665787 -0.0018614297 -516.61702 0 1277200 -516.61702 -516.61702 0.00025887302 0.00015223577 0.00036961842 0.00025476486 -516.61702 0 1277300 -516.61702 -516.61702 2.861948e-08 2.0664729e-08 3.0366788e-08 3.4826925e-08 -516.61702 0 1277329 -516.61702 -516.61702 5.2097891e-09 3.1184209e-08 1.7148434e-08 -3.2703276e-08 -516.61702 0 Loop time of 0.443797 on 1 procs for 892 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 = -516.615208758 -516.617015853 -516.617015853 Force two-norm initial, final = 0.645941 4.13092e-11 Force max component initial, final = 0.512755 2.5986e-11 Final line search alpha, max atom move = 1 2.5986e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35205 | 0.35205 | 0.35205 | 0.0 | 79.33 Neigh | 0.022293 | 0.022293 | 0.022293 | 0.0 | 5.02 Comm | 0.017291 | 0.017291 | 0.017291 | 0.0 | 3.90 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.16 Other | | 0.05131 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1277329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277329 -516.6182 -516.6182 102.46552 122.80339 23.019649 161.57351 -516.6182 0 1277400 -516.61831 -516.61831 12.932061 7.610018 6.9552279 24.230936 -516.61831 0 1277500 -516.61831 -516.61831 -0.028506697 -0.054810442 0.023714592 -0.054424242 -516.61831 0 1277600 -516.61831 -516.61831 0.013790891 0.044533665 -0.02570268 0.022541687 -516.61831 0 1277700 -516.61831 -516.61831 -5.3061188e-05 6.6196689e-05 -8.1244536e-05 -0.00014413572 -516.61831 0 1277800 -516.61831 -516.61831 -2.3964067e-10 7.4530993e-09 -2.0795889e-08 1.2623867e-08 -516.61831 0 1277900 -516.61831 -516.61831 -3.6019427e-09 -3.661005e-10 -3.5669626e-09 -6.8727651e-09 -516.61831 0 1277975 -516.61831 -516.61831 9.4998365e-09 8.3073803e-09 8.0510648e-09 1.2141064e-08 -516.61831 0 Loop time of 0.320407 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 = -516.618200903 -516.618309586 -516.618309586 Force two-norm initial, final = 0.167465 1.35322e-11 Force max component initial, final = 0.128414 9.64963e-12 Final line search alpha, max atom move = 1 9.64963e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2622 | 0.2622 | 0.2622 | 0.0 | 81.83 Neigh | 0.0071931 | 0.0071931 | 0.0071931 | 0.0 | 2.24 Comm | 0.011954 | 0.011954 | 0.011954 | 0.0 | 3.73 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.16 Other | | 0.03845 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277975 -516.61461 -516.61461 -240.44711 -294.57415 -37.162595 -389.60459 -516.61461 0 1278000 -516.61519 -516.61519 -9.8577811 -57.211991 26.413266 1.225381 -516.61519 0 1278100 -516.61526 -516.61526 -10.909556 -9.4542393 -7.9513163 -15.323111 -516.61526 0 1278200 -516.61527 -516.61527 -0.4356699 -0.56976204 -0.022610959 -0.71463671 -516.61527 0 1278300 -516.61527 -516.61527 -0.14346121 -0.28604775 0.14435618 -0.28869205 -516.61527 0 1278400 -516.61527 -516.61527 0.021546035 -0.0017137632 0.023136524 0.043215346 -516.61527 0 1278500 -516.61527 -516.61527 0.00041132782 -0.00072342353 0.00092269014 0.0010347169 -516.61527 0 1278600 -516.61527 -516.61527 5.1795273e-05 0.00014563251 3.3611325e-05 -2.3858018e-05 -516.61527 0 1278700 -516.61527 -516.61527 7.0078729e-07 8.3360086e-07 5.1636344e-07 7.5239757e-07 -516.61527 0 1278800 -516.61527 -516.61527 -2.7076275e-08 -5.5192471e-09 -4.9563286e-08 -2.6146291e-08 -516.61527 0 1278854 -516.61527 -516.61527 3.1228327e-09 -6.7240764e-10 6.0957674e-09 3.9451384e-09 -516.61527 0 Loop time of 0.437357 on 1 procs for 879 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.614607991 -516.615267185 -516.615267185 Force two-norm initial, final = 0.402008 6.22269e-12 Force max component initial, final = 0.309671 4.84404e-12 Final line search alpha, max atom move = 1 4.84404e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3578 | 0.3578 | 0.3578 | 0.0 | 81.81 Neigh | 0.01081 | 0.01081 | 0.01081 | 0.0 | 2.47 Comm | 0.016217 | 0.016217 | 0.016217 | 0.0 | 3.71 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.16 Other | | 0.05168 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278854 -516.61285 -516.61285 -336.83981 -385.18232 3.7458156 -629.08291 -516.61285 0 1278900 -516.61472 -516.61472 21.931955 69.247435 28.695967 -32.147536 -516.61472 0 1278966 -516.61481 -516.61481 13.055334 11.217446 15.337735 12.610821 -516.61481 0 Loop time of 0.0812671 on 1 procs for 112 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.612846272 -516.61481125 -516.61481125 Force two-norm initial, final = 0.610099 0.0182897 Force max component initial, final = 0.499921 0.012184 Final line search alpha, max atom move = 2.04038e-05 2.48599e-07 Iterations, force evaluations = 112 249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05281 | 0.05281 | 0.05281 | 0.0 | 64.98 Neigh | 0.015858 | 0.015858 | 0.015858 | 0.0 | 19.51 Comm | 0.0038872 | 0.0038872 | 0.0038872 | 0.0 | 4.78 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.16 Other | | 0.008561 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1278966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278966 -516.62772 -516.62772 -388.91086 -352.02189 27.791496 -842.50219 -516.62772 0 1279000 -516.63133 -516.63133 4.3728138 -65.182369 36.38585 41.91496 -516.63133 0 1279100 -516.63166 -516.63166 -11.714284 -6.7730762 -17.777808 -10.591968 -516.63166 0 1279200 -516.63166 -516.63166 -2.6114142 -0.53912478 -4.5526277 -2.74249 -516.63166 0 1279300 -516.63166 -516.63166 0.16255881 1.8050401 -2.0897548 0.77239122 -516.63166 0 1279400 -516.63166 -516.63166 -0.041874471 -0.0055775552 -0.041580916 -0.078464943 -516.63166 0 1279462 -516.63166 -516.63166 -0.0046056311 -0.015531482 0.0061796686 -0.00446508 -516.63166 0 Loop time of 0.276845 on 1 procs for 496 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.62771923 -516.631663334 -516.631663334 Force two-norm initial, final = 0.762923 1.38112e-05 Force max component initial, final = 0.669306 1.23358e-05 Final line search alpha, max atom move = 1 1.23358e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20814 | 0.20814 | 0.20814 | 0.0 | 75.18 Neigh | 0.021993 | 0.021993 | 0.021993 | 0.0 | 7.94 Comm | 0.011961 | 0.011961 | 0.011961 | 0.0 | 4.32 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.16 Other | | 0.03421 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1279462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279462 -516.67103 -516.67103 -435.33126 -250.05439 -71.117031 -984.82237 -516.67103 0 1279500 -516.67545 -516.67545 4.3286866 -28.357681 3.0207903 38.322951 -516.67545 0 1279600 -516.67572 -516.67572 -1.9092624 -27.375169 20.419892 1.2274898 -516.67572 0 1279700 -516.67572 -516.67572 0.32271104 0.44846278 0.66300139 -0.14333105 -516.67572 0 1279800 -516.67572 -516.67572 0.1261352 0.35037338 0.075569267 -0.047537057 -516.67572 0 1279900 -516.67572 -516.67572 -0.1592893 -0.20012841 -0.035497672 -0.24224183 -516.67572 0 1279962 -516.67572 -516.67572 0.020861037 -0.01433272 0.035819779 0.041096052 -516.67572 0 Loop time of 0.264869 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.671029714 -516.675723095 -516.675723095 Force two-norm initial, final = 0.854974 5.77453e-05 Force max component initial, final = 0.782046 3.26317e-05 Final line search alpha, max atom move = 1 3.26317e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19815 | 0.19815 | 0.19815 | 0.0 | 74.81 Neigh | 0.02428 | 0.02428 | 0.02428 | 0.0 | 9.17 Comm | 0.01147 | 0.01147 | 0.01147 | 0.0 | 4.33 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.18 Other | | 0.03043 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 1279962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279962 -516.73354 -516.73354 -307.3298 64.22789 -157.74221 -828.47507 -516.73354 0 1280000 -516.73637 -516.73637 -32.619098 -31.618462 -2.6465625 -63.592268 -516.73637 0 1280100 -516.73661 -516.73661 -3.2799262 -2.795886 -12.661444 5.6175509 -516.73661 0 1280200 -516.73661 -516.73661 -1.4593146 2.35731 -3.3413557 -3.393898 -516.73661 0 1280300 -516.73661 -516.73661 -0.32221411 -0.064004266 -0.31170821 -0.59092985 -516.73661 0 1280400 -516.73661 -516.73661 -0.076170798 -0.026846639 0.0019546497 -0.2036204 -516.73661 0 1280500 -516.73661 -516.73661 -0.03263202 -0.040566113 -0.074485523 0.017155576 -516.73661 0 1280600 -516.73661 -516.73661 -0.091780424 -0.20230432 -0.15608505 0.083048103 -516.73661 0 1280700 -516.73661 -516.73661 -0.023180438 -0.036475294 -0.038197991 0.0051319714 -516.73661 0 1280800 -516.73661 -516.73661 -0.00049839181 -0.00095774144 -0.00023986288 -0.00029757112 -516.73661 0 1280900 -516.73661 -516.73661 -1.0051568e-06 -1.5958575e-06 -4.0579737e-06 2.6383609e-06 -516.73661 0 1281000 -516.73661 -516.73661 -9.1182821e-09 1.9302535e-08 -3.9172032e-08 -7.4853496e-09 -516.73661 0 1281066 -516.73661 -516.73661 9.3389037e-09 3.1976889e-09 2.1064578e-08 3.7544444e-09 -516.73661 0 Loop time of 0.568186 on 1 procs for 1104 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 = -516.733544486 -516.73661349 -516.73661349 Force two-norm initial, final = 0.709987 1.89794e-11 Force max component initial, final = 0.657623 1.67166e-11 Final line search alpha, max atom move = 1 1.67166e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45578 | 0.45578 | 0.45578 | 0.0 | 80.22 Neigh | 0.021055 | 0.021055 | 0.021055 | 0.0 | 3.71 Comm | 0.022153 | 0.022153 | 0.022153 | 0.0 | 3.90 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.17 Other | | 0.06803 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281066 -516.79914 -516.79914 -208.01868 282.77118 -241.46141 -665.36582 -516.79914 0 1281100 -516.8009 -516.8009 44.981512 -159.50436 171.641 122.80789 -516.8009 0 1281200 -516.80104 -516.80104 2.653073 -3.421958 3.2389256 8.1422513 -516.80104 0 1281300 -516.80104 -516.80104 -0.66594739 1.8006756 -1.2108726 -2.5876452 -516.80104 0 1281400 -516.80104 -516.80104 -0.039234484 -0.031358304 -0.050699267 -0.03564588 -516.80104 0 1281500 -516.80104 -516.80104 -0.00036799524 -7.1390153e-06 -0.0010071344 -8.9712357e-05 -516.80104 0 1281600 -516.80104 -516.80104 -5.3102755e-09 5.7747691e-09 -4.9553999e-09 -1.6750196e-08 -516.80104 0 1281625 -516.80104 -516.80104 3.3606937e-08 4.643443e-08 2.5947588e-08 2.8438793e-08 -516.80104 0 Loop time of 0.300954 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.799136299 -516.801040385 -516.801040385 Force two-norm initial, final = 0.632152 5.60453e-11 Force max component initial, final = 0.528001 3.68353e-11 Final line search alpha, max atom move = 1 3.68353e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23746 | 0.23746 | 0.23746 | 0.0 | 78.90 Neigh | 0.015038 | 0.015038 | 0.015038 | 0.0 | 5.00 Comm | 0.011961 | 0.011961 | 0.011961 | 0.0 | 3.97 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.18 Other | | 0.03587 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9467 ave 9467 max 9467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9467 Ave neighs/atom = 81.6121 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 : 1281625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281625 -516.85639 -516.85639 -123.68056 416.35226 -309.18772 -478.20624 -516.85639 0 1281700 -516.85737 -516.85737 2.7526247 -15.19897 2.5763108 20.880533 -516.85737 0 1281800 -516.85739 -516.85739 -0.33955219 -0.31598851 -0.30628062 -0.39638743 -516.85739 0 1281900 -516.85739 -516.85739 0.0044628773 0.0063085848 0.0043727794 0.0027072677 -516.85739 0 1282000 -516.85739 -516.85739 -0.00020866663 -0.0022320927 0.00045106446 0.0011550284 -516.85739 0 1282019 -516.85739 -516.85739 -5.3859571e-05 6.0408986e-05 -0.00015490061 -6.7087085e-05 -516.85739 0 Loop time of 0.241297 on 1 procs for 394 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 = -516.856394533 -516.857385633 -516.857385633 Force two-norm initial, final = 0.574901 3.36888e-07 Force max component initial, final = 0.379406 1.22902e-07 Final line search alpha, max atom move = 1 1.22902e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19314 | 0.19314 | 0.19314 | 0.0 | 80.04 Neigh | 0.0099068 | 0.0099068 | 0.0099068 | 0.0 | 4.11 Comm | 0.0096629 | 0.0096629 | 0.0096629 | 0.0 | 4.00 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.03 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.19 Other | | 0.02806 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282019 -516.89439 -516.89439 35.792874 601.69521 -298.53555 -195.78104 -516.89439 0 1282100 -516.89463 -516.89463 3.1673406 3.4755389 8.3332676 -2.3067846 -516.89463 0 1282200 -516.89463 -516.89463 -0.060661028 -0.2496878 0.11107486 -0.043370142 -516.89463 0 1282300 -516.89463 -516.89463 -0.0085624743 -0.1430993 -0.217794 0.33520588 -516.89463 0 1282400 -516.89463 -516.89463 0.0090169953 -0.016588938 0.057718414 -0.01407849 -516.89463 0 1282411 -516.89463 -516.89463 -0.17516628 -0.19553649 -0.16243176 -0.16753061 -516.89463 0 Loop time of 0.251724 on 1 procs for 392 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.89438717 -516.894628249 -516.894628249 Force two-norm initial, final = 0.557674 0.00024269 Force max component initial, final = 0.477324 0.000155078 Final line search alpha, max atom move = 1 0.000155078 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20183 | 0.20183 | 0.20183 | 0.0 | 80.18 Neigh | 0.0094674 | 0.0094674 | 0.0094674 | 0.0 | 3.76 Comm | 0.0092921 | 0.0092921 | 0.0092921 | 0.0 | 3.69 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.15 Other | | 0.03068 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282411 -516.90088 -516.90088 192.45925 735.23703 -277.66853 119.80927 -516.90088 0 1282500 -516.90103 -516.90103 0.61438097 0.56645552 0.79613186 0.48055553 -516.90103 0 1282600 -516.90103 -516.90103 0.13474024 0.056308557 0.19573624 0.15217593 -516.90103 0 1282700 -516.90103 -516.90103 0.00070933115 0.00092088145 0.00083962633 0.00036748566 -516.90103 0 1282800 -516.90103 -516.90103 1.7944023e-07 1.5771874e-06 3.2588973e-06 -4.297764e-06 -516.90103 0 1282833 -516.90103 -516.90103 -7.1886756e-07 -3.1291172e-07 -8.7571239e-07 -9.6797858e-07 -516.90103 0 Loop time of 0.237678 on 1 procs for 422 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.900875421 -516.901029511 -516.901029511 Force two-norm initial, final = 0.631465 2.17398e-09 Force max component initial, final = 0.583263 7.67973e-10 Final line search alpha, max atom move = 1 7.67973e-10 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 | 81.87 Neigh | 0.0051911 | 0.0051911 | 0.0051911 | 0.0 | 2.18 Comm | 0.0090232 | 0.0090232 | 0.0090232 | 0.0 | 3.80 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.16 Other | | 0.02843 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 1282833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282833 -516.87408 -516.87408 212.584 515.49391 -234.02922 356.2873 -516.87408 0 1282900 -516.87462 -516.87462 4.5615421 -7.4450898 5.3562382 15.773478 -516.87462 0 1283000 -516.87463 -516.87463 -0.048800642 2.1512818 -4.285959 1.9882753 -516.87463 0 1283100 -516.87463 -516.87463 0.042816051 0.033475266 0.23115423 -0.13618134 -516.87463 0 1283150 -516.87463 -516.87463 -0.025439896 -0.029587729 -0.09866331 0.05193135 -516.87463 0 Loop time of 0.174098 on 1 procs for 317 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 = -516.874076211 -516.874626458 -516.874626458 Force two-norm initial, final = 0.53944 0.000143728 Force max component initial, final = 0.408986 7.83011e-05 Final line search alpha, max atom move = 1 7.83011e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1347 | 0.1347 | 0.1347 | 0.0 | 77.37 Neigh | 0.011319 | 0.011319 | 0.011319 | 0.0 | 6.50 Comm | 0.007082 | 0.007082 | 0.007082 | 0.0 | 4.07 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.16 Other | | 0.02066 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 Neighbor list builds = 38 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283150 -516.82274 -516.82274 439.4428 631.29653 -56.83068 743.86255 -516.82274 0 1283200 -516.82496 -516.82496 11.833028 -1.5507976 16.760963 20.288919 -516.82496 0 1283300 -516.82505 -516.82505 4.764309 -4.4884499 11.344398 7.4369787 -516.82505 0 1283400 -516.82505 -516.82505 -0.31638086 -0.41163502 -0.84103016 0.30352259 -516.82505 0 1283500 -516.82505 -516.82505 -0.23070511 -0.27911498 0.14812356 -0.56112392 -516.82505 0 1283600 -516.82505 -516.82505 0.0016067967 -0.013968608 0.0075604073 0.011228591 -516.82505 0 1283700 -516.82505 -516.82505 0.00078491084 0.00034828334 -0.0046585528 0.006665002 -516.82505 0 1283800 -516.82505 -516.82505 -0.00075535255 -0.00038614038 -0.00088415075 -0.00099576651 -516.82505 0 1283810 -516.82505 -516.82505 5.949509e-05 -0.00031962928 -2.0786061e-05 0.00051890061 -516.82505 0 Loop time of 0.339713 on 1 procs for 660 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.822738444 -516.825051615 -516.825051615 Force two-norm initial, final = 0.801587 5.94746e-07 Force max component initial, final = 0.590257 4.11789e-07 Final line search alpha, max atom move = 1 4.11789e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26165 | 0.26165 | 0.26165 | 0.0 | 77.02 Neigh | 0.024506 | 0.024506 | 0.024506 | 0.0 | 7.21 Comm | 0.013871 | 0.013871 | 0.013871 | 0.0 | 4.08 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.16 Other | | 0.03902 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1283810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283810 -516.76061 -516.76061 616.94699 706.45867 62.218588 1082.1637 -516.76061 0 1283900 -516.76575 -516.76575 -11.126598 -11.719027 -13.404414 -8.256353 -516.76575 0 1284000 -516.76579 -516.76579 -1.3598809 -2.7821196 0.57902128 -1.8765445 -516.76579 0 1284100 -516.76579 -516.76579 0.14883663 0.89328099 -0.23367435 -0.21309675 -516.76579 0 1284200 -516.76579 -516.76579 -0.004548115 0.010023909 0.028744924 -0.052413178 -516.76579 0 1284300 -516.76579 -516.76579 -3.5292898e-05 -0.00028305645 -0.0001774609 0.00035463866 -516.76579 0 1284400 -516.76579 -516.76579 -6.7713253e-07 -1.7623466e-06 -6.9542112e-06 6.6851602e-06 -516.76579 0 1284500 -516.76579 -516.76579 2.7290135e-08 1.2880117e-08 5.0911348e-08 1.8078939e-08 -516.76579 0 1284517 -516.76579 -516.76579 8.0468676e-09 8.6019599e-08 2.6233874e-08 -8.811287e-08 -516.76579 0 Loop time of 0.345074 on 1 procs for 707 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.760609473 -516.765791905 -516.765791905 Force two-norm initial, final = 1.06909 1.00459e-10 Force max component initial, final = 0.858974 6.99509e-11 Final line search alpha, max atom move = 1 6.99509e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27459 | 0.27459 | 0.27459 | 0.0 | 79.57 Neigh | 0.015897 | 0.015897 | 0.015897 | 0.0 | 4.61 Comm | 0.013798 | 0.013798 | 0.013798 | 0.0 | 4.00 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.04 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.16 Other | | 0.0401 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1284517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284517 -516.7042 -516.7042 478.53351 275.44813 66.263279 1093.8891 -516.7042 0 1284600 -516.70942 -516.70942 -15.663695 -53.138158 8.2256985 -2.0786244 -516.70942 0 1284700 -516.70947 -516.70947 0.42212913 0.75892358 0.25500882 0.252455 -516.70947 0 1284800 -516.70947 -516.70947 0.34011471 0.8361457 0.21266109 -0.028462663 -516.70947 0 1284900 -516.70947 -516.70947 -0.39259837 -0.33885427 -0.019871323 -0.81906951 -516.70947 0 1285000 -516.70947 -516.70947 -0.096869717 -0.10428852 0.11535654 -0.30167717 -516.70947 0 1285100 -516.70947 -516.70947 -0.10642447 -0.0030021939 -0.11197446 -0.20429674 -516.70947 0 1285200 -516.70947 -516.70947 -0.032976481 -0.064608855 0.027886428 -0.062207016 -516.70947 0 1285300 -516.70947 -516.70947 -0.0056363465 -0.0062115298 -0.028992687 0.018295178 -516.70947 0 1285331 -516.70947 -516.70947 0.00031440077 0.00085176507 -0.00036991187 0.0004613491 -516.70947 0 Loop time of 0.410334 on 1 procs for 814 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 = -516.704201735 -516.70946718 -516.70946718 Force two-norm initial, final = 0.948392 1.3501e-06 Force max component initial, final = 0.868704 6.7664e-07 Final line search alpha, max atom move = 1 6.7664e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32287 | 0.32287 | 0.32287 | 0.0 | 78.68 Neigh | 0.022136 | 0.022136 | 0.022136 | 0.0 | 5.39 Comm | 0.016375 | 0.016375 | 0.016375 | 0.0 | 3.99 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.16 Other | | 0.04817 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 1285331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285331 -516.65479 -516.65479 168.59576 -314.47251 -47.584937 867.84472 -516.65479 0 1285400 -516.6582 -516.6582 12.960512 6.5530751 18.95247 13.37599 -516.6582 0 1285500 -516.65826 -516.65826 -0.42246275 1.7094078 -3.9145227 0.93772661 -516.65826 0 1285600 -516.65826 -516.65826 -0.17511597 -0.34995936 -0.53922314 0.36383458 -516.65826 0 1285658 -516.65826 -516.65826 -0.13334213 -0.061703151 -0.23853583 -0.099787417 -516.65826 0 Loop time of 0.180945 on 1 procs for 327 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 = -516.654794581 -516.65825961 -516.65825961 Force two-norm initial, final = 0.775477 0.000230877 Force max component initial, final = 0.689469 0.000189549 Final line search alpha, max atom move = 1 0.000189549 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13652 | 0.13652 | 0.13652 | 0.0 | 75.45 Neigh | 0.015799 | 0.015799 | 0.015799 | 0.0 | 8.73 Comm | 0.007504 | 0.007504 | 0.007504 | 0.0 | 4.15 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.03 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.18 Other | | 0.02075 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285658 -516.61001 -516.61001 -36.416937 -720.83941 -149.25412 760.84272 -516.61001 0 1285700 -516.61249 -516.61249 -63.522705 60.490289 -66.182732 -184.87567 -516.61249 0 1285800 -516.61266 -516.61266 4.844084 6.2054486 3.5782168 4.7485866 -516.61266 0 1285900 -516.61266 -516.61266 0.53020898 0.80388619 0.36090596 0.42583478 -516.61266 0 1286000 -516.61266 -516.61266 -0.0056464266 -0.00027500353 -0.0077157675 -0.0089485088 -516.61266 0 1286100 -516.61266 -516.61266 4.0219351e-06 2.0232134e-05 5.3771413e-05 -6.1937741e-05 -516.61266 0 1286200 -516.61266 -516.61266 1.384009e-08 -3.5487599e-08 -5.6817263e-08 1.3382513e-07 -516.61266 0 1286223 -516.61266 -516.61266 5.2631578e-09 1.9071544e-06 -5.7957997e-07 -1.3117849e-06 -516.61266 0 Loop time of 0.28604 on 1 procs for 565 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 = -516.610007959 -516.612663094 -516.612663094 Force two-norm initial, final = 0.867784 1.90269e-09 Force max component initial, final = 0.604588 1.516e-09 Final line search alpha, max atom move = 1 1.516e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22818 | 0.22818 | 0.22818 | 0.0 | 79.77 Neigh | 0.012825 | 0.012825 | 0.012825 | 0.0 | 4.48 Comm | 0.011005 | 0.011005 | 0.011005 | 0.0 | 3.85 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.16 Other | | 0.03348 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 1286223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286223 -516.56915 -516.56915 -150.26024 -1006.2375 -174.9427 730.39947 -516.56915 0 1286300 -516.57151 -516.57151 -10.559214 -12.571915 -2.9181698 -16.187559 -516.57151 0 1286400 -516.57156 -516.57156 0.43213231 2.8395916 -2.8668265 1.3236318 -516.57156 0 1286500 -516.57156 -516.57156 -0.61293156 -2.5512537 0.061512352 0.6509467 -516.57156 0 1286600 -516.57156 -516.57156 -0.18038712 0.52332945 -0.13386835 -0.93062247 -516.57156 0 1286700 -516.57156 -516.57156 -0.14690161 0.018603684 -0.25625965 -0.20304887 -516.57156 0 1286800 -516.57156 -516.57156 -0.066642765 -0.10764044 -0.048137454 -0.044150399 -516.57156 0 1286900 -516.57156 -516.57156 -0.12735278 -0.04035682 -0.090797594 -0.25090393 -516.57156 0 1287000 -516.57156 -516.57156 0.030894882 0.016112542 0.046389103 0.030183002 -516.57156 0 1287100 -516.57156 -516.57156 -0.0014263477 -0.0022613657 -0.0015175985 -0.00050007898 -516.57156 0 1287200 -516.57156 -516.57156 -2.3088485e-05 -5.971661e-05 -2.3350689e-05 1.3801845e-05 -516.57156 0 1287300 -516.57156 -516.57156 -3.0101572e-07 -2.789508e-09 5.0624958e-06 -5.9627535e-06 -516.57156 0 1287309 -516.57156 -516.57156 5.3398378e-08 -4.1519362e-08 1.0880036e-07 9.2914137e-08 -516.57156 0 Loop time of 0.550649 on 1 procs for 1086 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.569152832 -516.571561231 -516.571561231 Force two-norm initial, final = 1.01647 3.325e-10 Force max component initial, final = 0.799657 8.6464e-11 Final line search alpha, max atom move = 1 8.6464e-11 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45067 | 0.45067 | 0.45067 | 0.0 | 81.84 Neigh | 0.018011 | 0.018011 | 0.018011 | 0.0 | 3.27 Comm | 0.019874 | 0.019874 | 0.019874 | 0.0 | 3.61 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.16 Other | | 0.06106 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1287309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287309 -516.53414 -516.53414 -126.31668 -947.54972 -192.64569 761.24538 -516.53414 0 1287400 -516.5367 -516.5367 70.594505 62.536599 15.466171 133.78074 -516.5367 0 1287500 -516.53671 -516.53671 -3.5574841 -5.6067898 -1.544533 -3.5211293 -516.53671 0 1287600 -516.53671 -516.53671 -0.45335322 -2.1181022 -0.53740085 1.2954434 -516.53671 0 1287700 -516.53671 -516.53671 -0.13371933 0.035769784 -0.076254308 -0.36067347 -516.53671 0 1287800 -516.53671 -516.53671 -0.00086739624 0.0096287464 -0.010594334 -0.0016366008 -516.53671 0 1287802 -516.53671 -516.53671 -0.010031736 -0.013804418 -0.0094144984 -0.0068762917 -516.53671 0 Loop time of 0.252129 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.534143073 -516.536711194 -516.536711194 Force two-norm initial, final = 0.997824 1.49139e-05 Force max component initial, final = 0.753041 1.09748e-05 Final line search alpha, max atom move = 1 1.09748e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20107 | 0.20107 | 0.20107 | 0.0 | 79.75 Neigh | 0.013392 | 0.013392 | 0.013392 | 0.0 | 5.31 Comm | 0.0094719 | 0.0094719 | 0.0094719 | 0.0 | 3.76 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.18 Other | | 0.02765 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287802 -516.5155 -516.5155 -38.10141 -677.61878 -243.53801 806.85255 -516.5155 0 1287900 -516.51826 -516.51826 13.51737 17.422154 8.3643572 14.765598 -516.51826 0 1288000 -516.51828 -516.51828 0.3907745 -2.9680697 -0.61004028 4.7504335 -516.51828 0 1288100 -516.51828 -516.51828 1.916146 3.8860214 1.7397441 0.12267252 -516.51828 0 1288200 -516.51828 -516.51828 0.14275959 0.24012698 0.081956484 0.10619532 -516.51828 0 1288300 -516.51828 -516.51828 -0.0065253569 0.0043666042 -0.016594308 -0.0073483672 -516.51828 0 1288400 -516.51828 -516.51828 -0.00094260926 -0.0010318351 -0.00017215823 -0.0016238344 -516.51828 0 1288500 -516.51828 -516.51828 -0.0005379688 -0.00058590071 -0.00052848696 -0.00049951871 -516.51828 0 1288600 -516.51828 -516.51828 -2.9532592e-08 -2.8886426e-08 -1.8645926e-08 -4.1065424e-08 -516.51828 0 1288696 -516.51828 -516.51828 1.6618102e-09 -4.7590601e-09 -2.8961995e-08 3.8706485e-08 -516.51828 0 Loop time of 0.452687 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.515500465 -516.518279519 -516.518279519 Force two-norm initial, final = 0.884322 3.87932e-11 Force max component initial, final = 0.64127 3.0756e-11 Final line search alpha, max atom move = 1 3.0756e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36571 | 0.36571 | 0.36571 | 0.0 | 80.79 Neigh | 0.018978 | 0.018978 | 0.018978 | 0.0 | 4.19 Comm | 0.017183 | 0.017183 | 0.017183 | 0.0 | 3.80 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.15 Other | | 0.05001 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1288696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288696 -516.51762 -516.51762 -45.001262 -558.80061 -232.52891 656.32573 -516.51762 0 1288700 -516.51848 -516.51848 656.46132 888.37747 411.96246 669.04405 -516.51848 0 1288800 -516.51931 -516.51931 0.054248687 -3.1349955 0.028238054 3.2695035 -516.51931 0 1288900 -516.51931 -516.51931 -0.27266701 -1.1188275 -0.11639927 0.41722571 -516.51931 0 1289000 -516.51931 -516.51931 1.0430975 0.25703194 1.4814218 1.3908389 -516.51931 0 1289100 -516.51931 -516.51931 0.31616378 0.57755276 0.73100279 -0.3600642 -516.51931 0 1289200 -516.51931 -516.51931 -0.0061294286 -0.04498831 0.011235344 0.01536468 -516.51931 0 1289277 -516.51931 -516.51931 -0.00048614122 0.0011622463 -0.0011505888 -0.0014700811 -516.51931 0 Loop time of 0.293044 on 1 procs for 581 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 = -516.517623827 -516.519308436 -516.519308436 Force two-norm initial, final = 0.729525 1.7773e-06 Force max component initial, final = 0.521704 1.16831e-06 Final line search alpha, max atom move = 1 1.16831e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23736 | 0.23736 | 0.23736 | 0.0 | 81.00 Neigh | 0.011851 | 0.011851 | 0.011851 | 0.0 | 4.04 Comm | 0.011034 | 0.011034 | 0.011034 | 0.0 | 3.77 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.15 Other | | 0.03226 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 49 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289277 -516.53358 -516.53358 -54.403718 -435.54261 -199.66439 471.99584 -516.53358 0 1289300 -516.5343 -516.5343 -0.56310408 30.698127 -32.782016 0.39457688 -516.5343 0 1289400 -516.53439 -516.53439 4.9209865 2.3784498 11.917761 0.46674824 -516.53439 0 1289500 -516.53439 -516.53439 0.56020672 1.0641452 -0.14493884 0.76141374 -516.53439 0 1289600 -516.53439 -516.53439 0.055325136 0.033162504 0.044935292 0.08787761 -516.53439 0 1289700 -516.53439 -516.53439 -0.0018710698 -0.0018856299 -0.0055534068 0.0018258273 -516.53439 0 1289800 -516.53439 -516.53439 -0.00024062667 -0.0051601427 0.0017852657 0.002652997 -516.53439 0 1289900 -516.53439 -516.53439 5.4558141e-05 1.3253698e-05 0.00014609744 4.3232833e-06 -516.53439 0 1289912 -516.53439 -516.53439 4.686065e-05 5.0200402e-05 4.283731e-05 4.7544239e-05 -516.53439 0 Loop time of 0.320438 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.533576372 -516.534387772 -516.534387772 Force two-norm initial, final = 0.548431 6.7306e-08 Force max component initial, final = 0.375211 3.99128e-08 Final line search alpha, max atom move = 1 3.99128e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25759 | 0.25759 | 0.25759 | 0.0 | 80.39 Neigh | 0.011196 | 0.011196 | 0.011196 | 0.0 | 3.49 Comm | 0.012558 | 0.012558 | 0.012558 | 0.0 | 3.92 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.16 Other | | 0.03846 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1289912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289912 -516.55652 -516.55652 -97.149885 -368.38603 -180.18667 257.12304 -516.55652 0 1290000 -516.55676 -516.55676 -5.6520597 -4.7046988 -7.2960179 -4.9554623 -516.55676 0 1290100 -516.55676 -516.55676 -0.45390862 0.14902535 -1.3648384 -0.14591278 -516.55676 0 1290200 -516.55676 -516.55676 0.14321033 0.011969056 -0.027870777 0.44553271 -516.55676 0 1290300 -516.55676 -516.55676 0.004415548 0.0024639354 0.0042564435 0.0065262651 -516.55676 0 1290400 -516.55676 -516.55676 0.00025653814 0.00032172257 0.00010288196 0.00034500988 -516.55676 0 1290500 -516.55676 -516.55676 2.8531641e-06 3.5633086e-06 2.6774338e-06 2.3187499e-06 -516.55676 0 1290531 -516.55676 -516.55676 -4.974036e-09 4.0676302e-09 -5.5596185e-09 -1.343012e-08 -516.55676 0 Loop time of 0.296403 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.556517251 -516.556758403 -516.556758403 Force two-norm initial, final = 0.390784 1.36119e-10 Force max component initial, final = 0.292855 3.86462e-11 Final line search alpha, max atom move = 1 3.86462e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23978 | 0.23978 | 0.23978 | 0.0 | 80.90 Neigh | 0.0094593 | 0.0094593 | 0.0094593 | 0.0 | 3.19 Comm | 0.011479 | 0.011479 | 0.011479 | 0.0 | 3.87 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.17 Other | | 0.03509 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1290531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290531 -516.57943 -516.57943 -153.38632 -344.1812 -158.70035 42.722596 -516.57943 0 1290600 -516.57945 -516.57945 0.092914758 -1.1200048 0.35841079 1.0403382 -516.57945 0 1290700 -516.57945 -516.57945 -0.51721197 -0.33513886 -0.90387302 -0.31262404 -516.57945 0 1290800 -516.57945 -516.57945 0.12102468 0.31386648 0.28113436 -0.23192681 -516.57945 0 1290900 -516.57945 -516.57945 -0.036241451 -0.43599468 0.093734215 0.23353611 -516.57945 0 1291000 -516.57945 -516.57945 -0.00099706522 -0.0062160563 -0.0034574935 0.006682354 -516.57945 0 1291100 -516.57945 -516.57945 -1.8237679e-06 2.8820788e-06 -5.8607911e-06 -2.4925914e-06 -516.57945 0 1291200 -516.57945 -516.57945 -3.5368401e-07 1.8402374e-06 -2.4434991e-07 -2.6569395e-06 -516.57945 0 1291300 -516.57945 -516.57945 -2.2638589e-08 -5.4599297e-09 4.2840611e-08 -1.0529645e-07 -516.57945 0 1291341 -516.57945 -516.57945 -6.3906567e-09 3.4098354e-09 1.1659952e-08 -3.4241758e-08 -516.57945 0 Loop time of 0.373721 on 1 procs for 810 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 = -516.579428298 -516.579451864 -516.579451864 Force two-norm initial, final = 0.303547 2.97602e-11 Force max component initial, final = 0.273605 2.7217e-11 Final line search alpha, max atom move = 1 2.7217e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31292 | 0.31292 | 0.31292 | 0.0 | 83.73 Neigh | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.26 Comm | 0.013885 | 0.013885 | 0.013885 | 0.0 | 3.72 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.17 Other | | 0.04516 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1291341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291341 -516.59568 -516.59568 -197.9369 -333.83846 -128.09463 -131.87761 -516.59568 0 1291400 -516.59574 -516.59574 2.0126347 1.9694858 1.3464013 2.7220169 -516.59574 0 1291500 -516.59574 -516.59574 0.33518478 0.10745983 -0.78549374 1.6835882 -516.59574 0 1291600 -516.59574 -516.59574 -0.34487621 0.28872886 -0.67352842 -0.64982908 -516.59574 0 1291700 -516.59574 -516.59574 0.014421237 0.0057045097 0.071425051 -0.033865851 -516.59574 0 1291800 -516.59574 -516.59574 -0.0057075097 -0.0067591055 0.0020382846 -0.012401708 -516.59574 0 1291900 -516.59574 -516.59574 -6.0346137e-06 1.7569351e-05 -4.6529407e-06 -3.1020252e-05 -516.59574 0 1291952 -516.59574 -516.59574 -1.8501935e-05 -3.2451046e-05 -1.0173479e-05 -1.2881278e-05 -516.59574 0 Loop time of 0.296119 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.595681678 -516.595736637 -516.595736637 Force two-norm initial, final = 0.30438 3.12437e-08 Force max component initial, final = 0.265363 2.57945e-08 Final line search alpha, max atom move = 1 2.57945e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24311 | 0.24311 | 0.24311 | 0.0 | 82.10 Neigh | 0.0060611 | 0.0060611 | 0.0060611 | 0.0 | 2.05 Comm | 0.011092 | 0.011092 | 0.011092 | 0.0 | 3.75 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.04 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.18 Other | | 0.03522 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1291952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291952 -516.60247 -516.60247 -101.61359 -166.4366 -59.974741 -78.429439 -516.60247 0 1292000 -516.60249 -516.60249 -1.2110489 0.8560212 -1.785254 -2.7039138 -516.60249 0 1292100 -516.60249 -516.60249 0.016007987 0.0034195648 -0.066793804 0.1113982 -516.60249 0 1292200 -516.60249 -516.60249 0.0050412417 0.035520337 -0.011658011 -0.0087386014 -516.60249 0 1292243 -516.60249 -516.60249 -0.0086732551 -0.01025161 -0.007140419 -0.0086277359 -516.60249 0 Loop time of 0.133524 on 1 procs for 291 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.602473617 -516.602492138 -516.602492138 Force two-norm initial, final = 0.154852 1.23908e-05 Force max component initial, final = 0.132283 8.14789e-06 Final line search alpha, max atom move = 1 8.14789e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10965 | 0.10965 | 0.10965 | 0.0 | 82.12 Neigh | 0.0030458 | 0.0030458 | 0.0030458 | 0.0 | 2.28 Comm | 0.005007 | 0.005007 | 0.005007 | 0.0 | 3.75 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.03 Modify | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.17 Other | | 0.01555 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1292243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292243 -516.60051 -516.60051 31.763822 51.893214 18.350009 25.048242 -516.60051 0 1292300 -516.60051 -516.60051 -0.18437094 0.89369019 -0.02168542 -1.4251176 -516.60051 0 1292400 -516.60051 -516.60051 0.288823 0.12899473 0.52041265 0.21706161 -516.60051 0 1292500 -516.60051 -516.60051 -0.074440494 -0.36189632 0.08989404 0.0486808 -516.60051 0 1292600 -516.60051 -516.60051 0.29267795 0.19771241 0.3376526 0.34266885 -516.60051 0 1292700 -516.60051 -516.60051 5.4495179e-05 0.00014313239 9.2590315e-05 -7.2237165e-05 -516.60051 0 1292800 -516.60051 -516.60051 8.3235871e-08 -1.4491451e-08 -1.2173495e-08 2.7637256e-07 -516.60051 0 1292900 -516.60051 -516.60051 1.255383e-08 1.1804418e-08 1.2295807e-08 1.3561266e-08 -516.60051 0 1292982 -516.60051 -516.60051 -1.470836e-09 -1.9003129e-08 8.1976841e-09 6.3929369e-09 -516.60051 0 Loop time of 0.33234 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.600512138 -516.60051401 -516.60051401 Force two-norm initial, final = 0.0484047 1.77619e-11 Force max component initial, final = 0.0412423 1.51028e-11 Final line search alpha, max atom move = 1 1.51028e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27917 | 0.27917 | 0.27917 | 0.0 | 84.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012173 | 0.012173 | 0.012173 | 0.0 | 3.66 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.17 Other | | 0.04031 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292982 -516.58934 -516.58934 158.61632 259.32999 95.005102 121.51386 -516.58934 0 1293000 -516.58938 -516.58938 -2.6503514 -2.4388217 -3.415555 -2.0966775 -516.58938 0 1293100 -516.58939 -516.58939 0.45540411 1.975734 0.16598329 -0.77550494 -516.58939 0 1293200 -516.58939 -516.58939 -0.019925071 0.61256045 -0.70312784 0.030792177 -516.58939 0 1293300 -516.58939 -516.58939 -0.2240121 -0.45776477 -0.22172013 0.0074485969 -516.58939 0 1293400 -516.58939 -516.58939 -0.027532404 -0.049594892 -0.014017032 -0.018985289 -516.58939 0 1293500 -516.58939 -516.58939 -7.9370213e-05 -9.8774238e-05 -2.8861584e-05 -0.00011047482 -516.58939 0 1293596 -516.58939 -516.58939 -1.1142992e-05 -1.6155742e-05 -5.0600874e-06 -1.2213147e-05 -516.58939 0 Loop time of 0.290838 on 1 procs for 614 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 = -516.589343128 -516.589387325 -516.589387325 Force two-norm initial, final = 0.241416 1.68928e-08 Force max component initial, final = 0.206107 1.28402e-08 Final line search alpha, max atom move = 1 1.28402e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24012 | 0.24012 | 0.24012 | 0.0 | 82.56 Neigh | 0.0037036 | 0.0037036 | 0.0037036 | 0.0 | 1.27 Comm | 0.010996 | 0.010996 | 0.010996 | 0.0 | 3.78 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.03 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.18 Other | | 0.03542 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1293596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293596 -516.56934 -516.56934 186.18572 345.98006 145.35458 67.222535 -516.56934 0 1293600 -516.56935 -516.56935 -11.169073 -12.892015 15.266428 -35.881632 -516.56935 0 1293700 -516.56936 -516.56936 0.12275403 0.18695993 0.12474802 0.056554141 -516.56936 0 1293800 -516.56936 -516.56936 0.00061765725 0.0001811574 -0.0014642682 0.0031360825 -516.56936 0 1293883 -516.56936 -516.56936 -6.6944818e-06 3.2829072e-05 6.2160213e-06 -5.9128539e-05 -516.56936 0 Loop time of 0.139059 on 1 procs for 287 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.569336466 -516.569360942 -516.569360942 Force two-norm initial, final = 0.303314 1.15421e-07 Force max component initial, final = 0.274998 4.70029e-08 Final line search alpha, max atom move = 1 4.70029e-08 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11432 | 0.11432 | 0.11432 | 0.0 | 82.21 Neigh | 0.0024242 | 0.0024242 | 0.0024242 | 0.0 | 1.74 Comm | 0.0053492 | 0.0053492 | 0.0053492 | 0.0 | 3.85 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.03 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.16 Other | | 0.01669 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293883 -516.54588 -516.54588 131.56763 355.61886 169.50936 -130.42533 -516.54588 0 1293900 -516.54595 -516.54595 -4.6687974 -1.760751 -6.3257224 -5.9199187 -516.54595 0 1294000 -516.54596 -516.54596 0.037951328 -0.62644126 0.41190075 0.32839449 -516.54596 0 1294100 -516.54596 -516.54596 0.042320335 0.0044914951 0.12840828 -0.005938776 -516.54596 0 1294200 -516.54596 -516.54596 0.028059356 -0.025861793 0.00047994294 0.10955992 -516.54596 0 1294300 -516.54596 -516.54596 0.0039662134 -0.0011539198 0.0052352399 0.0078173201 -516.54596 0 1294400 -516.54596 -516.54596 0.015627272 -0.054917531 0.056171735 0.045627614 -516.54596 0 1294462 -516.54596 -516.54596 0.0080158857 0.0084374234 0.0069538236 0.0086564099 -516.54596 0 Loop time of 0.271374 on 1 procs for 579 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.545876886 -516.545957629 -516.545957629 Force two-norm initial, final = 0.331886 1.38389e-05 Force max component initial, final = 0.282687 6.88202e-06 Final line search alpha, max atom move = 1 6.88202e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22284 | 0.22284 | 0.22284 | 0.0 | 82.12 Neigh | 0.005095 | 0.005095 | 0.005095 | 0.0 | 1.88 Comm | 0.010391 | 0.010391 | 0.010391 | 0.0 | 3.83 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.17 Other | | 0.03249 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294462 -516.52566 -516.52566 90.940289 408.10959 189.92696 -325.21568 -516.52566 0 1294500 -516.52606 -516.52606 13.020216 8.3804899 13.122969 17.557189 -516.52606 0 1294600 -516.52608 -516.52608 10.310077 8.9459088 9.2463026 12.738019 -516.52608 0 1294700 -516.52608 -516.52608 -0.47198352 0.08440749 -0.18544472 -1.3149133 -516.52608 0 1294800 -516.52608 -516.52608 -0.024520444 -0.028397482 -0.037099189 -0.0080646626 -516.52608 0 1294900 -516.52608 -516.52608 0.0013121422 0.00083296702 0.0017831842 0.0013202754 -516.52608 0 1295000 -516.52608 -516.52608 0.00038987532 0.00075819174 0.00028426516 0.00012716907 -516.52608 0 1295100 -516.52608 -516.52608 3.6798061e-05 6.6165722e-05 2.2042038e-05 2.2186425e-05 -516.52608 0 1295200 -516.52608 -516.52608 2.046957e-07 3.2873089e-06 9.1373902e-06 -1.1810612e-05 -516.52608 0 1295300 -516.52608 -516.52608 -3.5948179e-09 -2.1771321e-08 1.8736744e-09 9.1131926e-09 -516.52608 0 1295397 -516.52608 -516.52608 3.8758697e-09 4.4391207e-09 -7.7980048e-10 7.9682889e-09 -516.52608 0 Loop time of 0.43692 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.525659511 -516.526079697 -516.526079697 Force two-norm initial, final = 0.449602 8.1673e-12 Force max component initial, final = 0.324431 6.33543e-12 Final line search alpha, max atom move = 1 6.33543e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35988 | 0.35988 | 0.35988 | 0.0 | 82.37 Neigh | 0.0074079 | 0.0074079 | 0.0074079 | 0.0 | 1.70 Comm | 0.016405 | 0.016405 | 0.016405 | 0.0 | 3.75 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.17 Other | | 0.05236 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295397 -516.51563 -516.51563 70.191907 506.43862 211.89541 -507.75832 -516.51563 0 1295400 -516.51586 -516.51586 -408.70282 -710.54658 61.658519 -577.22038 -516.51586 0 1295500 -516.5167 -516.5167 -4.5917923 -7.0913353 1.7394534 -8.423495 -516.5167 0 1295600 -516.5167 -516.5167 0.6198031 1.3710736 -0.23511457 0.72345027 -516.5167 0 1295700 -516.5167 -516.5167 0.25860474 0.28922658 0.39781774 0.088769899 -516.5167 0 1295800 -516.5167 -516.5167 0.1064941 0.31658825 -0.42997181 0.43286585 -516.5167 0 1295900 -516.5167 -516.5167 0.0067026195 0.078877488 -0.06968767 0.010918041 -516.5167 0 1296000 -516.5167 -516.5167 0.00027558848 0.0003402882 0.00022859081 0.00025788642 -516.5167 0 1296100 -516.5167 -516.5167 1.8312789e-06 -1.1263136e-05 1.172715e-05 5.0298229e-06 -516.5167 0 1296124 -516.5167 -516.5167 1.1974221e-05 6.9888964e-06 6.2188315e-06 2.2714936e-05 -516.5167 0 Loop time of 0.389093 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.515628153 -516.516704351 -516.516704351 Force two-norm initial, final = 0.608709 2.0122e-08 Force max component initial, final = 0.403649 1.80608e-08 Final line search alpha, max atom move = 1 1.80608e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31522 | 0.31522 | 0.31522 | 0.0 | 81.01 Neigh | 0.014063 | 0.014063 | 0.014063 | 0.0 | 3.61 Comm | 0.014448 | 0.014448 | 0.014448 | 0.0 | 3.71 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.17 Other | | 0.04459 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1296124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296124 -516.52218 -516.52218 58.541641 623.48161 234.39939 -682.25608 -516.52218 0 1296200 -516.5242 -516.5242 64.369718 44.947728 72.974481 75.186946 -516.5242 0 1296300 -516.52427 -516.52427 -2.0390717 -0.014820008 -1.8739409 -4.2284543 -516.52427 0 1296400 -516.52427 -516.52427 0.090337859 0.3608326 -0.055611718 -0.034207308 -516.52427 0 1296500 -516.52427 -516.52427 -0.0027046042 -0.0025447242 -0.0027200935 -0.002848995 -516.52427 0 1296600 -516.52427 -516.52427 2.0023883e-07 8.8298077e-07 2.5372713e-07 -5.3599142e-07 -516.52427 0 1296700 -516.52427 -516.52427 5.1407524e-07 6.1140127e-07 4.1862731e-07 5.1219713e-07 -516.52427 0 1296749 -516.52427 -516.52427 -4.2223063e-08 -6.4540483e-08 -3.2918583e-08 -2.9210122e-08 -516.52427 0 Loop time of 0.311222 on 1 procs for 625 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.522176218 -516.52426829 -516.52426829 Force two-norm initial, final = 0.777872 6.26221e-11 Force max component initial, final = 0.542341 5.12903e-11 Final line search alpha, max atom move = 1 5.12903e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24975 | 0.24975 | 0.24975 | 0.0 | 80.25 Neigh | 0.015609 | 0.015609 | 0.015609 | 0.0 | 5.02 Comm | 0.011535 | 0.011535 | 0.011535 | 0.0 | 3.71 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.04 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.15 Other | | 0.03373 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296749 -516.54866 -516.54866 46.192322 714.59195 215.42795 -791.44293 -516.54866 0 1296800 -516.55132 -516.55132 9.8278899 7.5035712 90.891185 -68.911086 -516.55132 0 1296900 -516.55144 -516.55144 -36.55998 -85.137 -38.457721 13.91478 -516.55144 0 1297000 -516.55144 -516.55144 0.35315764 2.4016576 -1.7885394 0.44635469 -516.55144 0 1297100 -516.55144 -516.55144 0.050222321 0.027675283 0.10797835 0.015013332 -516.55144 0 1297200 -516.55145 -516.55145 0.0085385472 -0.11676658 0.058729251 0.083652976 -516.55145 0 1297296 -516.55145 -516.55145 -0.00056177815 -4.8817107e-06 0.0037597056 -0.0054401583 -516.55145 0 Loop time of 0.280235 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.548659511 -516.55144501 -516.55144501 Force two-norm initial, final = 0.888226 5.27445e-06 Force max component initial, final = 0.629068 4.32513e-06 Final line search alpha, max atom move = 1 4.32513e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21991 | 0.21991 | 0.21991 | 0.0 | 78.47 Neigh | 0.018883 | 0.018883 | 0.018883 | 0.0 | 6.74 Comm | 0.010861 | 0.010861 | 0.010861 | 0.0 | 3.88 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.03 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.15 Other | | 0.03009 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1297296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297296 -516.58781 -516.58781 170.27332 1034.873 176.31568 -700.36871 -516.58781 0 1297300 -516.58897 -516.58897 751.35698 542.2094 1410.1002 301.76129 -516.58897 0 1297400 -516.59011 -516.59011 -6.1999475 -1.0634208 -11.882385 -5.6540371 -516.59011 0 1297500 -516.59011 -516.59011 0.68654328 0.50056495 1.1027164 0.45634849 -516.59011 0 1297600 -516.59011 -516.59011 -0.08600982 0.021962777 -0.42938012 0.14938789 -516.59011 0 1297685 -516.59011 -516.59011 0.00015398529 -0.00030428958 -2.8891286e-05 0.00079513673 -516.59011 0 Loop time of 0.193916 on 1 procs for 389 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.58781295 -516.590108899 -516.590108899 Force two-norm initial, final = 1.01924 1.35471e-06 Force max component initial, final = 0.822455 6.32138e-07 Final line search alpha, max atom move = 1 6.32138e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15057 | 0.15057 | 0.15057 | 0.0 | 77.65 Neigh | 0.014364 | 0.014364 | 0.014364 | 0.0 | 7.41 Comm | 0.0077031 | 0.0077031 | 0.0077031 | 0.0 | 3.97 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.03 Modify | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.15 Other | | 0.02094 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1297685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297685 -516.63072 -516.63072 105.0912 881.65962 169.07606 -735.46208 -516.63072 0 1297700 -516.63272 -516.63272 89.483323 -69.479967 -6.6053558 344.53529 -516.63272 0 1297800 -516.63325 -516.63325 -35.016744 -14.204965 -33.140528 -57.704739 -516.63325 0 1297900 -516.63328 -516.63328 -0.59633038 -0.77180098 -0.23846692 -0.77872323 -516.63328 0 1298000 -516.63328 -516.63328 0.10114064 0.39471477 0.1909274 -0.28222024 -516.63328 0 1298100 -516.63328 -516.63328 0.088187436 0.15385185 0.091252073 0.019458388 -516.63328 0 1298200 -516.63328 -516.63328 0.012773997 0.016230085 0.020847376 0.0012445302 -516.63328 0 1298208 -516.63328 -516.63328 0.016766521 0.021719813 0.019937089 0.0086426605 -516.63328 0 Loop time of 0.271796 on 1 procs for 523 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.630720707 -516.633283703 -516.633283703 Force two-norm initial, final = 0.941895 3.67626e-05 Force max component initial, final = 0.700672 1.72546e-05 Final line search alpha, max atom move = 1 1.72546e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20435 | 0.20435 | 0.20435 | 0.0 | 75.18 Neigh | 0.024989 | 0.024989 | 0.024989 | 0.0 | 9.19 Comm | 0.011384 | 0.011384 | 0.011384 | 0.0 | 4.19 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.15 Other | | 0.03058 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1298208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298208 -516.67901 -516.67901 -44.274256 559.96194 134.52978 -827.31449 -516.67901 0 1298300 -516.68225 -516.68225 -9.6088858 -36.166441 44.347224 -37.00744 -516.68225 0 1298400 -516.68228 -516.68228 -8.2194332 -5.4577652 -7.0990288 -12.101506 -516.68228 0 1298500 -516.68228 -516.68228 1.0446041 -0.32604371 1.4340556 2.0258005 -516.68228 0 1298600 -516.68228 -516.68228 -0.32598116 -0.15651766 0.086880951 -0.90830678 -516.68228 0 1298700 -516.68228 -516.68228 0.02499536 0.02827119 0.059597754 -0.012882864 -516.68228 0 1298800 -516.68228 -516.68228 0.011574962 0.011483844 0.0072197156 0.016021328 -516.68228 0 1298900 -516.68228 -516.68228 0.00051144116 -0.00090534872 0.00044320978 0.0019964624 -516.68228 0 1299000 -516.68228 -516.68228 -3.2830786e-06 -3.6219788e-06 -3.5058867e-06 -2.7213704e-06 -516.68228 0 1299054 -516.68228 -516.68228 -1.3758438e-08 -2.2390499e-08 -1.256777e-08 -6.3170454e-09 -516.68228 0 Loop time of 0.395183 on 1 procs for 846 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 = -516.679010178 -516.682279025 -516.682279025 Force two-norm initial, final = 0.829483 3.10526e-11 Force max component initial, final = 0.657435 1.7786e-11 Final line search alpha, max atom move = 1 1.7786e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31044 | 0.31044 | 0.31044 | 0.0 | 78.56 Neigh | 0.022752 | 0.022752 | 0.022752 | 0.0 | 5.76 Comm | 0.015898 | 0.015898 | 0.015898 | 0.0 | 4.02 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.16 Other | | 0.04532 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1299054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299054 -516.7336 -516.7336 -327.28671 22.031951 23.36146 -1027.2535 -516.7336 0 1299100 -516.73837 -516.73837 -38.218472 -126.0958 -9.5529858 20.993373 -516.73837 0 1299200 -516.73861 -516.73861 -0.27912845 -1.0004919 -0.19953395 0.3626405 -516.73861 0 1299300 -516.73862 -516.73862 -1.8214579 -4.2106507 -1.0425205 -0.2112024 -516.73862 0 1299400 -516.73862 -516.73862 0.0025963868 0.0070003817 -0.010724608 0.011513387 -516.73862 0 1299492 -516.73862 -516.73862 -0.0025115256 -0.002388147 0.010009766 -0.015156195 -516.73862 0 Loop time of 0.21537 on 1 procs for 438 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 = -516.733595346 -516.738618636 -516.738618636 Force two-norm initial, final = 0.859331 1.68019e-05 Force max component initial, final = 0.816168 1.20425e-05 Final line search alpha, max atom move = 1 1.20425e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15837 | 0.15837 | 0.15837 | 0.0 | 73.53 Neigh | 0.023537 | 0.023537 | 0.023537 | 0.0 | 10.93 Comm | 0.0094514 | 0.0094514 | 0.0094514 | 0.0 | 4.39 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.16 Other | | 0.02361 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1299492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299492 -516.79534 -516.79534 -633.71928 -580.63038 -80.402762 -1240.1247 -516.79534 0 1299500 -516.79969 -516.79969 22.045072 -188.6396 109.9797 144.79512 -516.79969 0 1299600 -516.80212 -516.80212 12.055941 4.6186733 20.003269 11.545881 -516.80212 0 1299700 -516.80214 -516.80214 -7.0982959 -5.519116 -14.064547 -1.7112248 -516.80214 0 1299800 -516.80214 -516.80214 -0.55567659 -1.2539128 0.022423907 -0.4355409 -516.80214 0 1299900 -516.80214 -516.80214 0.10026978 0.084064968 0.14994233 0.066802035 -516.80214 0 1300000 -516.80214 -516.80214 0.17650345 0.37397636 0.046012142 0.10952186 -516.80214 0 1300100 -516.80214 -516.80214 0.16317448 0.048625985 0.22226002 0.21863743 -516.80214 0 1300134 -516.80214 -516.80214 0.072662473 0.11024753 0.019596273 0.088143617 -516.80214 0 Loop time of 0.323767 on 1 procs for 642 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 = -516.79534247 -516.802141166 -516.802141166 Force two-norm initial, final = 1.13573 0.000136471 Force max component initial, final = 0.984925 8.75263e-05 Final line search alpha, max atom move = 1 8.75263e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24581 | 0.24581 | 0.24581 | 0.0 | 75.92 Neigh | 0.027252 | 0.027252 | 0.027252 | 0.0 | 8.42 Comm | 0.013586 | 0.013586 | 0.013586 | 0.0 | 4.20 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.16 Other | | 0.03651 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 1300134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300134 -516.85944 -516.85944 -598.99979 -730.70895 -20.868777 -1045.4216 -516.85944 0 1300200 -516.86348 -516.86348 87.180774 80.651291 77.999979 102.89105 -516.86348 0 1300300 -516.8636 -516.8636 0.6373703 0.15225487 4.5932611 -2.8334051 -516.8636 0 1300400 -516.8636 -516.8636 -0.84485269 -1.0936135 -0.69186545 -0.74907906 -516.8636 0 1300500 -516.8636 -516.8636 2.0254384e-05 0.00059336444 0.00059691311 -0.0011295144 -516.8636 0 1300600 -516.8636 -516.8636 -3.2043706e-05 -9.9412155e-05 4.3855322e-05 -4.0574287e-05 -516.8636 0 1300627 -516.8636 -516.8636 2.3167614e-06 1.4719783e-06 -2.9890655e-07 5.7772126e-06 -516.8636 0 Loop time of 0.238938 on 1 procs for 493 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 = -516.859442608 -516.863599053 -516.863599053 Force two-norm initial, final = 1.04703 4.94469e-09 Force max component initial, final = 0.829848 4.58537e-09 Final line search alpha, max atom move = 1 4.58537e-09 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18214 | 0.18214 | 0.18214 | 0.0 | 76.23 Neigh | 0.019753 | 0.019753 | 0.019753 | 0.0 | 8.27 Comm | 0.0099628 | 0.0099628 | 0.0099628 | 0.0 | 4.17 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.17 Other | | 0.02662 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 1300627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300627 -516.90601 -516.90601 -359.33008 -556.42497 135.96282 -657.5281 -516.90601 0 1300700 -516.90741 -516.90741 -0.019085718 -11.38207 13.229562 -1.9047494 -516.90741 0 1300800 -516.90744 -516.90744 -0.49179056 -0.63497398 -0.87806608 0.037668384 -516.90744 0 1300900 -516.90744 -516.90744 -0.001083603 0.04525062 -0.0082017273 -0.040299701 -516.90744 0 1301000 -516.90744 -516.90744 0.00024398093 -0.0012768217 0.001814247 0.00019451754 -516.90744 0 1301004 -516.90744 -516.90744 -8.1186074e-05 0.0020557038 -0.002245086 -5.4175948e-05 -516.90744 0 Loop time of 0.187442 on 1 procs for 377 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 = -516.90601321 -516.907435597 -516.907435597 Force two-norm initial, final = 0.709938 2.60968e-06 Force max component initial, final = 0.52172 1.78076e-06 Final line search alpha, max atom move = 1 1.78076e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14376 | 0.14376 | 0.14376 | 0.0 | 76.70 Neigh | 0.014573 | 0.014573 | 0.014573 | 0.0 | 7.77 Comm | 0.0075648 | 0.0075648 | 0.0075648 | 0.0 | 4.04 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.17 Other | | 0.02117 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 Neighbor list builds = 59 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301004 -516.92066 -516.92066 -216.68827 -589.1248 267.43664 -328.37667 -516.92066 0 1301100 -516.921 -516.921 -1.9931764 -14.90336 15.348258 -6.4244274 -516.921 0 1301200 -516.921 -516.921 -0.44550322 -0.81505286 0.54052375 -1.0619806 -516.921 0 1301300 -516.921 -516.921 -0.57268561 -1.1432451 -0.018871641 -0.55594009 -516.921 0 1301400 -516.921 -516.921 -0.099218186 -0.40500135 -0.14974343 0.25709023 -516.921 0 1301500 -516.921 -516.921 -0.0026258843 -0.0021357958 0.010336939 -0.016078796 -516.921 0 1301600 -516.921 -516.921 0.00041733576 -0.0024497308 0.0011565066 0.0025452314 -516.921 0 1301700 -516.921 -516.921 -9.254591e-06 1.2285906e-05 9.8035605e-06 -4.985324e-05 -516.921 0 1301800 -516.921 -516.921 -1.116032e-07 -1.6156518e-07 -8.1204811e-08 -9.20396e-08 -516.921 0 1301872 -516.921 -516.921 -7.6554666e-10 -1.5891033e-09 3.6220006e-10 -1.0697368e-09 -516.921 0 Loop time of 0.418658 on 1 procs for 868 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 = -516.920662895 -516.921004936 -516.921004936 Force two-norm initial, final = 0.579628 2.49326e-12 Force max component initial, final = 0.467339 1.26071e-12 Final line search alpha, max atom move = 1 1.26071e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34616 | 0.34616 | 0.34616 | 0.0 | 82.68 Neigh | 0.0095239 | 0.0095239 | 0.0095239 | 0.0 | 2.27 Comm | 0.015071 | 0.015071 | 0.015071 | 0.0 | 3.60 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.16 Other | | 0.04709 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 1301872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301872 -516.89947 -516.89947 -197.22761 -778.64518 275.46724 -88.504901 -516.89947 0 1301900 -516.89959 -516.89959 1.6222857 2.1634839 1.4670168 1.2363565 -516.89959 0 1302000 -516.89959 -516.89959 -0.29143595 -0.14682741 -0.076640918 -0.65083953 -516.89959 0 1302100 -516.89959 -516.89959 -0.081120066 -0.048590524 -0.071507505 -0.12326217 -516.89959 0 1302200 -516.89959 -516.89959 -0.006721128 -0.0055581277 -0.013756759 -0.00084849765 -516.89959 0 1302300 -516.89959 -516.89959 -0.00038564729 0.00030413894 -0.00014017253 -0.0013209083 -516.89959 0 1302394 -516.89959 -516.89959 -3.606396e-06 -1.2078138e-05 -1.8929349e-05 2.0188299e-05 -516.89959 0 Loop time of 0.252931 on 1 procs for 522 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.899467391 -516.899590609 -516.899590609 Force two-norm initial, final = 0.65891 2.53364e-08 Force max component initial, final = 0.617602 1.60111e-08 Final line search alpha, max atom move = 1 1.60111e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21237 | 0.21237 | 0.21237 | 0.0 | 83.96 Neigh | 0.0028629 | 0.0028629 | 0.0028629 | 0.0 | 1.13 Comm | 0.0088351 | 0.0088351 | 0.0088351 | 0.0 | 3.49 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.03 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.17 Other | | 0.02838 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1302394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302394 -516.96969 -516.96969 -306.52686 -135.0253 -71.582739 -712.97254 -516.96969 0 1302400 -516.97087 -516.97087 73.31046 141.56365 75.795432 2.5723035 -516.97087 0 1302500 -516.9714 -516.9714 11.51624 -6.9773854 22.117861 19.408245 -516.9714 0 1302600 -516.9714 -516.9714 0.48451526 6.1047122 -3.0346225 -1.6165439 -516.9714 0 1302687 -516.9714 -516.9714 0.006927142 -0.0012879151 0.0043695557 0.017699786 -516.9714 0 Loop time of 0.162262 on 1 procs for 293 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 = -516.9696928 -516.971401079 -516.971401079 Force two-norm initial, final = 0.606846 2.37928e-05 Force max component initial, final = 0.565452 1.40378e-05 Final line search alpha, max atom move = 1 1.40378e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12197 | 0.12197 | 0.12197 | 0.0 | 75.17 Neigh | 0.016044 | 0.016044 | 0.016044 | 0.0 | 9.89 Comm | 0.0066223 | 0.0066223 | 0.0066223 | 0.0 | 4.08 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.03 Modify | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.14 Other | | 0.01735 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1302687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302687 -516.92227 -516.92227 45.336252 -513.40553 379.04654 270.36775 -516.92227 0 1302700 -516.92264 -516.92264 -12.269351 -8.0718212 -29.037356 0.30112526 -516.92264 0 1302800 -516.92269 -516.92269 -0.77311681 -1.1840677 -0.79524734 -0.34003535 -516.92269 0 1302900 -516.92269 -516.92269 -0.79583439 0.40466366 -3.327177 0.53501016 -516.92269 0 1303000 -516.92269 -516.92269 -0.039651351 0.0041165033 -0.065500876 -0.057569681 -516.92269 0 1303100 -516.92269 -516.92269 0.0013220675 -0.0089132757 0.0051733271 0.0077061511 -516.92269 0 1303126 -516.92269 -516.92269 0.0098180782 0.016221566 0.0035840878 0.0096485809 -516.92269 0 Loop time of 0.208036 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.922267576 -516.922689727 -516.922689727 Force two-norm initial, final = 0.556541 1.52677e-05 Force max component initial, final = 0.407098 1.28663e-05 Final line search alpha, max atom move = 1 1.28663e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16941 | 0.16941 | 0.16941 | 0.0 | 81.43 Neigh | 0.0066857 | 0.0066857 | 0.0066857 | 0.0 | 3.21 Comm | 0.0078025 | 0.0078025 | 0.0078025 | 0.0 | 3.75 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.04 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.16 Other | | 0.02372 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 1303126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303126 -516.85293 -516.85293 182.62326 -412.46143 378.36105 581.97016 -516.85293 0 1303200 -516.85427 -516.85427 -4.5166538 -5.7202956 -1.6060889 -6.2235769 -516.85427 0 1303300 -516.8543 -516.8543 -0.51135361 -0.33242603 -0.73225015 -0.46938467 -516.8543 0 1303400 -516.8543 -516.8543 -0.12420789 -0.16127772 0.019605535 -0.23095148 -516.8543 0 1303500 -516.8543 -516.8543 -0.049149976 -0.02487166 -0.051188003 -0.071390264 -516.8543 0 1303600 -516.8543 -516.8543 0.00054491962 -0.0067492545 0.0064671202 0.0019168932 -516.8543 0 1303700 -516.8543 -516.8543 -0.00021774603 -0.0003044814 -0.00014573082 -0.00020302587 -516.8543 0 1303800 -516.8543 -516.8543 -5.3226111e-07 -8.0050575e-07 2.3461363e-06 -3.1424139e-06 -516.8543 0 1303900 -516.8543 -516.8543 1.0572423e-07 1.2858668e-07 1.0215925e-07 8.642676e-08 -516.8543 0 1303921 -516.8543 -516.8543 -4.3958102e-09 -6.8052545e-09 -2.2144932e-09 -4.1676829e-09 -516.8543 0 Loop time of 0.37649 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.852931617 -516.854295943 -516.854295943 Force two-norm initial, final = 0.659683 8.34413e-12 Force max component initial, final = 0.461487 5.39836e-12 Final line search alpha, max atom move = 1 5.39836e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29717 | 0.29717 | 0.29717 | 0.0 | 78.93 Neigh | 0.01604 | 0.01604 | 0.01604 | 0.0 | 4.26 Comm | 0.015637 | 0.015637 | 0.015637 | 0.0 | 4.15 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.16 Other | | 0.04692 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 1303921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303921 -516.77615 -516.77615 322.18189 -244.30018 357.70774 853.13812 -516.77615 0 1304000 -516.77885 -516.77885 9.2411049 1.9097863 19.648448 6.1650806 -516.77885 0 1304100 -516.77889 -516.77889 -1.4781491 -2.9017318 -1.8837725 0.35105689 -516.77889 0 1304200 -516.77889 -516.77889 0.26769156 0.29531438 0.10029267 0.40746764 -516.77889 0 1304300 -516.77889 -516.77889 -0.00038920054 -0.0029828676 0.007286994 -0.005471728 -516.77889 0 1304400 -516.77889 -516.77889 0.00024273293 0.00017779967 -0.0001126172 0.00066301631 -516.77889 0 1304500 -516.77889 -516.77889 5.2589366e-06 8.1920908e-06 5.4393516e-06 2.1453675e-06 -516.77889 0 1304600 -516.77889 -516.77889 9.9976483e-08 -2.6386244e-07 8.5978521e-08 4.7781337e-07 -516.77889 0 1304622 -516.77889 -516.77889 5.4341046e-09 1.9196472e-07 -1.519812e-08 -1.6046429e-07 -516.77889 0 Loop time of 0.31899 on 1 procs for 701 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.776149257 -516.778891623 -516.778891623 Force two-norm initial, final = 0.79031 2.32944e-10 Force max component initial, final = 0.676623 1.52309e-10 Final line search alpha, max atom move = 1 1.52309e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24789 | 0.24789 | 0.24789 | 0.0 | 77.71 Neigh | 0.019187 | 0.019187 | 0.019187 | 0.0 | 6.01 Comm | 0.013327 | 0.013327 | 0.013327 | 0.0 | 4.18 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.17 Other | | 0.03792 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 1304622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304622 -516.70596 -516.70596 440.61862 1.0720788 266.14999 1054.6338 -516.70596 0 1304700 -516.71024 -516.71024 -39.469627 -66.981866 -51.199492 -0.22752131 -516.71024 0 1304800 -516.71031 -516.71031 1.1070735 0.87887804 2.1533568 0.28898568 -516.71031 0 1304900 -516.71031 -516.71031 0.0085995788 -0.73200878 0.94824535 -0.19043784 -516.71031 0 1305000 -516.71031 -516.71031 0.32917002 0.5998951 0.44219621 -0.054581266 -516.71031 0 1305100 -516.71031 -516.71031 0.04000733 0.016239385 0.055554563 0.048228043 -516.71031 0 1305200 -516.71031 -516.71031 4.7411602e-05 3.2373167e-05 4.5517969e-05 6.4343671e-05 -516.71031 0 1305300 -516.71031 -516.71031 2.7834407e-06 -7.3710768e-06 1.305047e-05 2.6709289e-06 -516.71031 0 1305400 -516.71031 -516.71031 7.1459625e-08 1.3522961e-07 6.8377474e-08 1.077179e-08 -516.71031 0 1305458 -516.71031 -516.71031 -1.8744645e-09 -7.4883955e-10 -1.0942293e-09 -3.7803248e-09 -516.71031 0 Loop time of 0.388064 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.705959441 -516.71031095 -516.71031095 Force two-norm initial, final = 0.903654 6.69244e-12 Force max component initial, final = 0.836658 2.99907e-12 Final line search alpha, max atom move = 1 2.99907e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30427 | 0.30427 | 0.30427 | 0.0 | 78.41 Neigh | 0.019595 | 0.019595 | 0.019595 | 0.0 | 5.05 Comm | 0.016268 | 0.016268 | 0.016268 | 0.0 | 4.19 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.18 Other | | 0.04713 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 1305458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305458 -516.65682 -516.65682 631.69547 402.85244 213.21565 1279.0183 -516.65682 0 1305500 -516.66346 -516.66346 17.109002 19.850389 18.190821 13.285797 -516.66346 0 1305600 -516.66396 -516.66396 -4.5963221 -3.0487471 -5.9806014 -4.7596178 -516.66396 0 1305700 -516.66398 -516.66398 -0.16583712 0.17079301 -0.4150124 -0.25329197 -516.66398 0 1305800 -516.66398 -516.66398 -0.24549584 -0.44853557 0.21144674 -0.49939868 -516.66398 0 1305900 -516.66398 -516.66398 -0.047556505 -0.062920189 0.0062807465 -0.086030074 -516.66398 0 1306000 -516.66398 -516.66398 -0.013032364 -0.017165538 -0.0045483954 -0.017383157 -516.66398 0 1306100 -516.66398 -516.66398 -0.0030583245 -0.0057868436 -0.011535889 0.0081477594 -516.66398 0 1306200 -516.66398 -516.66398 -0.0039357588 -0.0044716781 -0.0037438594 -0.003591739 -516.66398 0 1306266 -516.66398 -516.66398 -2.6919411e-06 -4.7172976e-06 -5.8318378e-06 2.4733121e-06 -516.66398 0 Loop time of 0.390183 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 = -516.656823089 -516.663975507 -516.663975507 Force two-norm initial, final = 1.12569 7.00582e-09 Force max component initial, final = 1.01507 4.63138e-09 Final line search alpha, max atom move = 1 4.63138e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30332 | 0.30332 | 0.30332 | 0.0 | 77.74 Neigh | 0.022416 | 0.022416 | 0.022416 | 0.0 | 5.75 Comm | 0.016274 | 0.016274 | 0.016274 | 0.0 | 4.17 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.17 Other | | 0.04738 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 1306266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306266 -516.64141 -516.64141 650.61211 621.45949 169.95562 1160.4212 -516.64141 0 1306300 -516.64654 -516.64654 -29.868032 111.99139 -98.250638 -103.34485 -516.64654 0 1306400 -516.64706 -516.64706 -3.396023 -18.514021 20.487848 -12.161896 -516.64706 0 1306500 -516.64708 -516.64708 -0.12877928 -0.14508502 -0.18271759 -0.058535222 -516.64708 0 1306600 -516.64708 -516.64708 -0.084536713 -0.036967954 -0.12575729 -0.09088489 -516.64708 0 1306695 -516.64708 -516.64708 -0.00034613983 -0.0042908025 0.01020749 -0.0069551069 -516.64708 0 Loop time of 0.211566 on 1 procs for 429 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.641405542 -516.647078935 -516.647078935 Force two-norm initial, final = 1.09499 1.06034e-05 Force max component initial, final = 0.921498 8.11089e-06 Final line search alpha, max atom move = 1 8.11089e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15191 | 0.15191 | 0.15191 | 0.0 | 71.80 Neigh | 0.027255 | 0.027255 | 0.027255 | 0.0 | 12.88 Comm | 0.0091565 | 0.0091565 | 0.0091565 | 0.0 | 4.33 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.14 Other | | 0.02288 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 1306695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306695 -516.64222 -516.64222 447.24558 494.09772 113.00195 734.63706 -516.64222 0 1306700 -516.6435 -516.6435 -542.56517 -319.79715 -1073.6381 -234.26021 -516.6435 0 1306800 -516.64446 -516.64446 4.6867997 -14.900467 19.871165 9.0897006 -516.64446 0 1306900 -516.64448 -516.64448 -0.54710924 0.84955163 -6.0101277 3.5192483 -516.64448 0 1307000 -516.64448 -516.64448 0.040703027 0.10014273 0.093966965 -0.072000613 -516.64448 0 1307100 -516.64448 -516.64448 0.0073230972 0.070358313 0.0072404833 -0.055629505 -516.64448 0 1307200 -516.64448 -516.64448 0.0090047412 0.013447238 0.0067331421 0.0068338433 -516.64448 0 1307300 -516.64448 -516.64448 0.00052085786 0.0005468222 -0.0006388842 0.0016546356 -516.64448 0 1307400 -516.64448 -516.64448 -3.6626025e-08 -3.9840802e-07 1.0382399e-07 1.8470595e-07 -516.64448 0 1307500 -516.64448 -516.64448 -2.1926929e-09 -3.992114e-09 1.8759701e-09 -4.4619347e-09 -516.64448 0 1307552 -516.64448 -516.64448 9.7040981e-11 1.0921742e-09 -3.528464e-10 -4.4820489e-10 -516.64448 0 Loop time of 0.392072 on 1 procs for 857 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 = -516.642216892 -516.644477321 -516.644477321 Force two-norm initial, final = 0.733534 3.57445e-12 Force max component initial, final = 0.583698 9.28826e-13 Final line search alpha, max atom move = 1 9.28826e-13 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30478 | 0.30478 | 0.30478 | 0.0 | 77.74 Neigh | 0.023316 | 0.023316 | 0.023316 | 0.0 | 5.95 Comm | 0.016169 | 0.016169 | 0.016169 | 0.0 | 4.12 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.19 Other | | 0.04695 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 1307552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307552 -516.64433 -516.64433 100.7233 114.58448 23.31975 164.26567 -516.64433 0 1307600 -516.64443 -516.64443 1.6122217 0.32682227 2.2336257 2.2762172 -516.64443 0 1307700 -516.64444 -516.64444 0.084749625 0.10222228 0.12946101 0.022565586 -516.64444 0 1307800 -516.64444 -516.64444 -0.042693031 -0.06905686 -0.070652337 0.011630105 -516.64444 0 1307900 -516.64444 -516.64444 -0.1445119 -0.11322783 -0.45470947 0.13440161 -516.64444 0 1308000 -516.64444 -516.64444 0.00023183761 0.00013153112 -0.00018252783 0.00074650953 -516.64444 0 1308100 -516.64444 -516.64444 -2.9961918e-06 -3.358968e-05 -5.1377802e-06 2.9738884e-05 -516.64444 0 1308200 -516.64444 -516.64444 -1.592991e-08 -1.8324142e-09 -3.2877017e-08 -1.3080298e-08 -516.64444 0 1308300 -516.64444 -516.64444 -2.101297e-09 -1.0035364e-10 -5.2413785e-09 -9.6215888e-10 -516.64444 0 1308317 -516.64444 -516.64444 1.3249036e-09 3.6230668e-09 9.6964746e-09 -9.3448307e-09 -516.64444 0 Loop time of 0.333813 on 1 procs for 765 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 = -516.644329922 -516.644439863 -516.644439863 Force two-norm initial, final = 0.165394 1.15718e-11 Force max component initial, final = 0.130562 7.70767e-12 Final line search alpha, max atom move = 1 7.70767e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27279 | 0.27279 | 0.27279 | 0.0 | 81.72 Neigh | 0.0064089 | 0.0064089 | 0.0064089 | 0.0 | 1.92 Comm | 0.012981 | 0.012981 | 0.012981 | 0.0 | 3.89 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.04 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.17 Other | | 0.04095 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1308317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308317 -516.64408 -516.64408 -262.87319 -314.95085 -64.085838 -409.58288 -516.64408 0 1308400 -516.64482 -516.64482 -2.6754783 -4.4306181 -2.961343 -0.6344737 -516.64482 0 1308500 -516.64483 -516.64483 -0.29440607 -0.37936175 -0.25542644 -0.24843001 -516.64483 0 1308600 -516.64483 -516.64483 0.1252048 0.58438368 -0.14746705 -0.06130224 -516.64483 0 1308622 -516.64483 -516.64483 0.037483212 0.056454269 0.018349549 0.037645817 -516.64483 0 Loop time of 0.163006 on 1 procs for 305 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 = -516.644081992 -516.644831541 -516.644831541 Force two-norm initial, final = 0.427997 6.33381e-05 Force max component initial, final = 0.325571 4.48701e-05 Final line search alpha, max atom move = 1 4.48701e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12227 | 0.12227 | 0.12227 | 0.0 | 75.01 Neigh | 0.01449 | 0.01449 | 0.01449 | 0.0 | 8.89 Comm | 0.0068507 | 0.0068507 | 0.0068507 | 0.0 | 4.20 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.15 Other | | 0.0191 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1308622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308622 -516.64838 -516.64838 -459.06062 -501.72798 -119.71177 -755.74209 -516.64838 0 1308700 -516.65112 -516.65112 0.96396394 -3.7006711 -8.1122855 14.704848 -516.65112 0 1308800 -516.65117 -516.65117 1.5072408 0.30451699 2.2496519 1.9675536 -516.65117 0 1308900 -516.65117 -516.65117 0.17516584 0.35797834 0.19960635 -0.032087171 -516.65117 0 1309000 -516.65117 -516.65117 -0.10673505 -0.26798894 -0.0057837831 -0.046432416 -516.65117 0 1309100 -516.65117 -516.65117 -0.0027595683 -0.0013307097 -0.0049135237 -0.0020344715 -516.65117 0 1309164 -516.65117 -516.65117 -0.00019516265 -0.0001041912 -0.0004800469 -1.249848e-06 -516.65117 0 Loop time of 0.273392 on 1 procs for 542 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 = -516.64838336 -516.651166244 -516.651166244 Force two-norm initial, final = 0.755687 3.91749e-07 Force max component initial, final = 0.600605 3.81337e-07 Final line search alpha, max atom move = 1 3.81337e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20597 | 0.20597 | 0.20597 | 0.0 | 75.34 Neigh | 0.022891 | 0.022891 | 0.022891 | 0.0 | 8.37 Comm | 0.011793 | 0.011793 | 0.011793 | 0.0 | 4.31 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.03 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.16 Other | | 0.03223 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1309164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309164 -516.67204 -516.67204 -564.56194 -518.32626 -148.37779 -1026.9818 -516.67204 0 1309200 -516.67713 -516.67713 -30.920919 7.3597038 -9.8406768 -90.281783 -516.67713 0 1309300 -516.67744 -516.67744 0.12657988 -1.4836737 -7.8268807 9.690294 -516.67744 0 1309400 -516.67744 -516.67744 -0.15293062 -3.0435935 1.3332967 1.2515049 -516.67744 0 1309500 -516.67744 -516.67744 -0.11881188 -0.20496799 0.22060005 -0.37206769 -516.67744 0 1309600 -516.67744 -516.67744 -0.19352738 -0.088382902 -0.18623618 -0.30596306 -516.67744 0 1309700 -516.67744 -516.67744 -0.0017807976 -0.0045744496 -0.0021039037 0.0013359606 -516.67744 0 1309800 -516.67744 -516.67744 -0.0002590472 0.00025965497 -0.00054937479 -0.0004874218 -516.67744 0 1309888 -516.67744 -516.67744 4.951103e-07 -1.3157215e-06 -9.6052004e-07 3.7615724e-06 -516.67744 0 Loop time of 0.347241 on 1 procs for 724 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.672041703 -516.677443097 -516.677443097 Force two-norm initial, final = 0.964413 8.28573e-09 Force max component initial, final = 0.81585 2.98774e-09 Final line search alpha, max atom move = 1 2.98774e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26705 | 0.26705 | 0.26705 | 0.0 | 76.91 Neigh | 0.023681 | 0.023681 | 0.023681 | 0.0 | 6.82 Comm | 0.014567 | 0.014567 | 0.014567 | 0.0 | 4.20 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.17 Other | | 0.04124 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309888 -516.72582 -516.72582 -507.10604 -276.74887 -201.82159 -1042.7477 -516.72582 0 1309900 -516.72988 -516.72988 73.589338 115.40831 30.3202 75.039507 -516.72988 0 1310000 -516.73084 -516.73084 17.959836 4.4182976 9.7860772 39.675132 -516.73084 0 1310100 -516.73086 -516.73086 0.25336184 0.90247513 0.026906451 -0.16929607 -516.73086 0 1310200 -516.73086 -516.73086 0.14196631 -0.0088294075 -0.2664787 0.70120703 -516.73086 0 1310300 -516.73086 -516.73086 0.023473751 -0.04887923 0.079566606 0.039733876 -516.73086 0 1310400 -516.73086 -516.73086 0.012045056 0.009899938 0.0024604287 0.0237748 -516.73086 0 1310500 -516.73086 -516.73086 0.0027894794 0.0023267766 0.0066781352 -0.00063647349 -516.73086 0 1310508 -516.73086 -516.73086 0.00017053083 0.0004684797 -0.00021862115 0.00026173394 -516.73086 0 Loop time of 0.297637 on 1 procs for 620 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 = -516.725824015 -516.730856014 -516.730856014 Force two-norm initial, final = 0.918887 6.80048e-07 Force max component initial, final = 0.827954 3.71855e-07 Final line search alpha, max atom move = 1 3.71855e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22998 | 0.22998 | 0.22998 | 0.0 | 77.27 Neigh | 0.019001 | 0.019001 | 0.019001 | 0.0 | 6.38 Comm | 0.012475 | 0.012475 | 0.012475 | 0.0 | 4.19 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.04 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.17 Other | | 0.03558 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 1310508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310508 -516.79582 -516.79582 -379.51153 39.790535 -293.42828 -884.89683 -516.79582 0 1310600 -516.79917 -516.79917 -6.1440807 4.1315662 -23.208106 0.6442981 -516.79917 0 1310700 -516.79918 -516.79918 -1.0359902 -1.1568209 -3.0130819 1.0619323 -516.79918 0 1310800 -516.79918 -516.79918 0.84817547 3.8833445 -0.72689355 -0.61192453 -516.79918 0 1310900 -516.79918 -516.79918 1.4815736 0.25942651 1.077622 3.1076724 -516.79918 0 1311000 -516.79918 -516.79918 -0.14649297 -0.12240894 -0.072658942 -0.24441102 -516.79918 0 1311100 -516.79918 -516.79918 0.0029174021 0.00028922089 0.0027065432 0.0057564423 -516.79918 0 1311200 -516.79918 -516.79918 -0.00022501685 -0.00014598782 -0.00017353789 -0.00035552484 -516.79918 0 1311252 -516.79918 -516.79918 -1.6667068e-05 -5.4847236e-05 -2.5495942e-05 3.0341974e-05 -516.79918 0 Loop time of 0.342917 on 1 procs for 744 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 = -516.795823649 -516.799178617 -516.799178617 Force two-norm initial, final = 0.779845 5.76945e-08 Force max component initial, final = 0.702315 4.35143e-08 Final line search alpha, max atom move = 1 4.35143e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27179 | 0.27179 | 0.27179 | 0.0 | 79.26 Neigh | 0.014676 | 0.014676 | 0.014676 | 0.0 | 4.28 Comm | 0.014091 | 0.014091 | 0.014091 | 0.0 | 4.11 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.17 Other | | 0.04169 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 1311252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311252 -516.86665 -516.86665 -279.3308 256.232 -380.37079 -713.85362 -516.86665 0 1311300 -516.86863 -516.86863 2.757564 81.416526 -29.315541 -43.828293 -516.86863 0 1311400 -516.86875 -516.86875 5.7638802 -7.5459426 8.5397599 16.297823 -516.86875 0 1311500 -516.86875 -516.86875 -0.47321731 -0.63632213 -0.37643064 -0.40689917 -516.86875 0 1311600 -516.86875 -516.86875 0.18834543 0.026720418 0.33245377 0.20586209 -516.86875 0 1311700 -516.86875 -516.86875 -0.035225407 -0.43483897 0.047391301 0.28177145 -516.86875 0 1311750 -516.86875 -516.86875 0.00019767632 -0.00017836825 0.010642577 -0.0098711799 -516.86875 0 Loop time of 0.265772 on 1 procs for 498 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 = -516.866654474 -516.868752456 -516.868752456 Force two-norm initial, final = 0.701017 1.35322e-05 Force max component initial, final = 0.566384 8.44333e-06 Final line search alpha, max atom move = 1 8.44333e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19108 | 0.19108 | 0.19108 | 0.0 | 71.90 Neigh | 0.034551 | 0.034551 | 0.034551 | 0.0 | 13.00 Comm | 0.011718 | 0.011718 | 0.011718 | 0.0 | 4.41 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.03 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.14 Other | | 0.02799 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9489 ave 9489 max 9489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9489 Ave neighs/atom = 81.8017 Neighbor list builds = 134 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 : 1311750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311750 -516.92569 -516.92569 -156.47714 402.7936 -388.81595 -483.40906 -516.92569 0 1311800 -516.92662 -516.92662 17.957292 -27.559631 81.731083 -0.29957565 -516.92662 0 1311900 -516.92666 -516.92666 2.731075 4.4949414 0.93041514 2.7678686 -516.92666 0 1312000 -516.92666 -516.92666 -0.053218486 -0.13546278 0.0047348777 -0.028927557 -516.92666 0 1312100 -516.92666 -516.92666 -0.00508383 -0.0061260405 0.0016153188 -0.010740768 -516.92666 0 1312200 -516.92666 -516.92666 1.0326978e-05 0.00016999842 0.00021957934 -0.00035859682 -516.92666 0 1312300 -516.92666 -516.92666 2.666288e-08 2.0839979e-07 -7.4350086e-07 6.1508971e-07 -516.92666 0 1312397 -516.92666 -516.92666 -2.2615334e-09 7.7618003e-11 -2.4140206e-09 -4.4481975e-09 -516.92666 0 Loop time of 0.320418 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.925692432 -516.926664917 -516.926664917 Force two-norm initial, final = 0.601421 7.31507e-12 Force max component initial, final = 0.383459 3.52864e-12 Final line search alpha, max atom move = 1 3.52864e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25814 | 0.25814 | 0.25814 | 0.0 | 80.56 Neigh | 0.014511 | 0.014511 | 0.014511 | 0.0 | 4.53 Comm | 0.011973 | 0.011973 | 0.011973 | 0.0 | 3.74 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.16 Other | | 0.03518 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9459 Ave neighs/atom = 81.5431 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 : 1312397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312397 -516.96099 -516.96099 -6.9274499 561.02759 -383.16797 -198.64197 -516.96099 0 1312400 -516.96111 -516.96111 201.9412 147.34857 298.45548 160.01955 -516.96111 0 1312500 -516.96123 -516.96123 1.7851293 7.8101276 -6.2754929 3.8207531 -516.96123 0 1312600 -516.96123 -516.96123 1.0126207 0.51136485 0.72028751 1.8062098 -516.96123 0 1312700 -516.96123 -516.96123 -0.15055608 -0.59910791 0.095911724 0.051527945 -516.96123 0 1312800 -516.96123 -516.96123 0.028345073 0.043140632 0.072702963 -0.030808377 -516.96123 0 1312900 -516.96123 -516.96123 -8.6276796e-05 0.0029950547 -0.001566064 -0.0016878211 -516.96123 0 1312982 -516.96123 -516.96123 5.2448064e-07 6.0957756e-05 -2.534936e-05 -3.4034954e-05 -516.96123 0 Loop time of 0.301708 on 1 procs for 585 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 = -516.960991794 -516.961233018 -516.961233018 Force two-norm initial, final = 0.564072 5.91519e-08 Force max component initial, final = 0.444973 4.83345e-08 Final line search alpha, max atom move = 1 4.83345e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24821 | 0.24821 | 0.24821 | 0.0 | 82.27 Neigh | 0.0063708 | 0.0063708 | 0.0063708 | 0.0 | 2.11 Comm | 0.010958 | 0.010958 | 0.010958 | 0.0 | 3.63 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.17 Other | | 0.03556 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1312982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312982 -516.9606 -516.9606 150.07702 696.80864 -371.98887 125.4113 -516.9606 0 1313000 -516.96075 -516.96075 -1.0755843 3.7979466 3.8253129 -10.850012 -516.96075 0 1313100 -516.96076 -516.96076 -0.1151137 -0.23224251 0.33135503 -0.44445364 -516.96076 0 1313200 -516.96076 -516.96076 0.00019211604 0.0004039647 0.011789465 -0.011617081 -516.96076 0 1313300 -516.96076 -516.96076 0.00018553157 4.8704707e-05 0.001480785 -0.00097289501 -516.96076 0 1313330 -516.96076 -516.96076 1.0408638e-05 3.3697784e-06 -0.00011881916 0.0001466753 -516.96076 0 Loop time of 0.166554 on 1 procs for 348 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 = -516.960595166 -516.960758806 -516.960758806 Force two-norm initial, final = 0.63519 3.10846e-07 Force max component initial, final = 0.552656 1.16339e-07 Final line search alpha, max atom move = 1 1.16339e-07 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13744 | 0.13744 | 0.13744 | 0.0 | 82.52 Neigh | 0.0041258 | 0.0041258 | 0.0041258 | 0.0 | 2.48 Comm | 0.0060191 | 0.0060191 | 0.0060191 | 0.0 | 3.61 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.17 Other | | 0.01863 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 1313330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313330 -516.92319 -516.92319 224.86374 565.92522 -298.31537 406.98138 -516.92319 0 1313400 -516.92387 -516.92387 -3.5473156 -5.3767017 -2.7538312 -2.5114138 -516.92387 0 1313500 -516.92388 -516.92388 -0.92308468 -0.88899583 -0.43757006 -1.4426882 -516.92388 0 1313600 -516.92388 -516.92388 0.3334655 0.1555842 1.4235382 -0.57872587 -516.92388 0 1313700 -516.92388 -516.92388 -0.018969892 0.0059784181 -0.022216397 -0.040671699 -516.92388 0 1313800 -516.92388 -516.92388 0.0021657322 0.0022839194 0.0021222027 0.0020910744 -516.92388 0 1313900 -516.92388 -516.92388 0.00011168419 1.6956373e-05 7.3809326e-05 0.00024428687 -516.92388 0 1314000 -516.92388 -516.92388 3.9712025e-08 2.2151651e-07 -1.9803439e-07 9.5653956e-08 -516.92388 0 1314004 -516.92388 -516.92388 2.3425145e-08 1.3866422e-07 1.0795397e-07 -1.7634275e-07 -516.92388 0 Loop time of 0.335778 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 = -516.923187513 -516.923880779 -516.923880779 Force two-norm initial, final = 0.611395 4.50196e-10 Force max component initial, final = 0.448888 1.39878e-10 Final line search alpha, max atom move = 1 1.39878e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26763 | 0.26763 | 0.26763 | 0.0 | 79.70 Neigh | 0.014096 | 0.014096 | 0.014096 | 0.0 | 4.20 Comm | 0.013778 | 0.013778 | 0.013778 | 0.0 | 4.10 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.17 Other | | 0.03961 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 1314004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314004 -516.858 -516.858 462.47409 714.99725 -132.23392 804.65895 -516.858 0 1314100 -516.86058 -516.86058 -11.56766 -25.244368 -69.517381 60.058768 -516.86058 0 1314200 -516.8606 -516.8606 1.0636369 1.1146711 -0.61322484 2.6894644 -516.8606 0 1314300 -516.8606 -516.8606 -0.4377356 -0.019250076 0.39020117 -1.6841579 -516.8606 0 1314400 -516.8606 -516.8606 0.038328635 0.040711148 0.070230858 0.0040438999 -516.8606 0 1314500 -516.8606 -516.8606 0.0060267876 0.039210131 -0.034772694 0.013642926 -516.8606 0 1314600 -516.8606 -516.8606 0.00015471392 0.00020568499 -0.00055062726 0.00080908403 -516.8606 0 1314700 -516.8606 -516.8606 3.8764507e-05 5.9599052e-05 -3.194093e-06 5.9888563e-05 -516.8606 0 1314762 -516.8606 -516.8606 1.5993041e-10 9.8999454e-07 2.5756596e-07 -1.2470807e-06 -516.8606 0 Loop time of 0.364939 on 1 procs for 758 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.8580012 -516.860603057 -516.860603057 Force two-norm initial, final = 0.88775 3.70892e-09 Force max component initial, final = 0.638346 9.89402e-10 Final line search alpha, max atom move = 1 9.89402e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28913 | 0.28913 | 0.28913 | 0.0 | 79.23 Neigh | 0.018271 | 0.018271 | 0.018271 | 0.0 | 5.01 Comm | 0.014546 | 0.014546 | 0.014546 | 0.0 | 3.99 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.16 Other | | 0.04229 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 1314762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314762 -516.77872 -516.77872 553.64209 633.88467 -57.932573 1084.9742 -516.77872 0 1314800 -516.78338 -516.78338 -68.898972 -147.94532 -81.800063 23.048468 -516.78338 0 1314900 -516.78373 -516.78373 3.575806 6.8410877 -0.42295562 4.309286 -516.78373 0 1315000 -516.78373 -516.78373 -4.5466552 1.834007 -12.495537 -2.9784352 -516.78373 0 1315100 -516.78373 -516.78373 -0.21710018 -0.37834544 -0.23714205 -0.035813051 -516.78373 0 1315200 -516.78373 -516.78373 0.0078128803 0.010264794 0.0064669303 0.0067069164 -516.78373 0 1315253 -516.78373 -516.78373 -0.0032575269 -0.0047028434 -0.0039704611 -0.0010992762 -516.78373 0 Loop time of 0.236297 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.778722148 -516.783731291 -516.783731291 Force two-norm initial, final = 1.04154 4.98394e-06 Force max component initial, final = 0.860999 3.73286e-06 Final line search alpha, max atom move = 1 3.73286e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18221 | 0.18221 | 0.18221 | 0.0 | 77.11 Neigh | 0.01737 | 0.01737 | 0.01737 | 0.0 | 7.35 Comm | 0.0096836 | 0.0096836 | 0.0096836 | 0.0 | 4.10 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.03 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.15 Other | | 0.02658 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1315253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315253 -516.70359 -516.70359 463.88081 233.36959 -20.789762 1179.0626 -516.70359 0 1315300 -516.70962 -516.70962 -81.395134 -48.531329 -111.92951 -83.724559 -516.70962 0 1315400 -516.70987 -516.70987 0.28482711 1.1117567 -0.97459241 0.71731709 -516.70987 0 1315500 -516.70987 -516.70987 -0.16003685 -1.1000222 0.939516 -0.31960435 -516.70987 0 1315600 -516.70987 -516.70987 0.36452699 0.28777281 0.23401761 0.57179056 -516.70987 0 1315700 -516.70987 -516.70987 -0.0044554223 -0.0027890433 -0.0099793821 -0.00059784152 -516.70987 0 1315800 -516.70987 -516.70987 -0.00051503021 0.000365712 -0.0020700221 0.00015921943 -516.70987 0 1315872 -516.70987 -516.70987 -4.4533881e-05 0.00017036749 -2.5651353e-05 -0.00027831778 -516.70987 0 Loop time of 0.306049 on 1 procs for 619 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 = -516.70358512 -516.709872266 -516.709872266 Force two-norm initial, final = 1.00919 2.61663e-07 Force max component initial, final = 0.936071 2.20966e-07 Final line search alpha, max atom move = 1 2.20966e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23756 | 0.23756 | 0.23756 | 0.0 | 77.62 Neigh | 0.020567 | 0.020567 | 0.020567 | 0.0 | 6.72 Comm | 0.012454 | 0.012454 | 0.012454 | 0.0 | 4.07 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.03 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.15 Other | | 0.03491 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 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 : 1315872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315872 -516.64146 -516.64146 205.63265 -320.65421 -72.644883 1010.197 -516.64146 0 1315900 -516.6458 -516.6458 7.3697301 -89.374386 36.255059 75.228518 -516.6458 0 1316000 -516.64625 -516.64625 3.6358613 3.2184163 -0.14644801 7.8356156 -516.64625 0 1316100 -516.64625 -516.64625 0.13545272 1.1042878 0.95671787 -1.6546475 -516.64625 0 1316200 -516.64625 -516.64625 -0.56789587 1.1528406 -0.65419949 -2.2023287 -516.64625 0 1316300 -516.64625 -516.64625 0.22215085 -0.10388431 0.46138307 0.30895379 -516.64625 0 1316400 -516.64625 -516.64625 0.15158543 0.38527837 -0.1424481 0.211926 -516.64625 0 1316500 -516.64625 -516.64625 0.042873099 -0.022462115 0.067652847 0.083428566 -516.64625 0 1316600 -516.64625 -516.64625 0.015329669 -0.0056534849 0.020403996 0.031238495 -516.64625 0 1316700 -516.64625 -516.64625 0.00057196556 0.00054956139 0.00049054065 0.00067579466 -516.64625 0 1316706 -516.64625 -516.64625 0.0003844097 0.00040123802 0.00035280794 0.00039918315 -516.64625 0 Loop time of 0.402312 on 1 procs for 834 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 = -516.641456615 -516.646252445 -516.646252445 Force two-norm initial, final = 0.892809 6.57906e-07 Force max component initial, final = 0.802347 3.18799e-07 Final line search alpha, max atom move = 1 3.18799e-07 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32356 | 0.32356 | 0.32356 | 0.0 | 80.42 Neigh | 0.014937 | 0.014937 | 0.014937 | 0.0 | 3.71 Comm | 0.015583 | 0.015583 | 0.015583 | 0.0 | 3.87 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.17 Other | | 0.04743 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316706 -516.59038 -516.59038 27.227199 -728.61817 -94.55748 904.85725 -516.59038 0 1316800 -516.59424 -516.59424 -2.8500839 1.2561279 -5.7550064 -4.0513733 -516.59424 0 1316900 -516.59426 -516.59426 -0.37117058 -1.2311078 0.18137552 -0.06377941 -516.59426 0 1317000 -516.59426 -516.59426 0.54847094 0.53881502 0.71974425 0.38685354 -516.59426 0 1317100 -516.59426 -516.59426 0.62093109 -0.0024317881 2.3090806 -0.44385555 -516.59426 0 1317200 -516.59426 -516.59426 -0.048382525 -0.082372027 -0.10401586 0.04124031 -516.59426 0 1317300 -516.59426 -516.59426 -0.038864394 0.045519684 -0.0072867973 -0.15482607 -516.59426 0 1317400 -516.59426 -516.59426 0.025369044 0.026073591 0.031615491 0.018418049 -516.59426 0 1317500 -516.59426 -516.59426 0.0012520555 0.0013195221 0.0012838854 0.0011527591 -516.59426 0 1317600 -516.59426 -516.59426 2.4673322e-05 2.7266159e-05 1.0928415e-05 3.5825393e-05 -516.59426 0 1317700 -516.59426 -516.59426 -3.2602292e-09 2.6131522e-08 -2.7417365e-08 -8.4948441e-09 -516.59426 0 1317783 -516.59426 -516.59426 2.5179879e-09 1.4464894e-09 9.4016849e-09 -3.2942106e-09 -516.59426 0 Loop time of 0.506769 on 1 procs for 1077 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 = -516.590383864 -516.59426029 -516.59426029 Force two-norm initial, final = 0.960347 9.68606e-12 Force max component initial, final = 0.718872 7.47031e-12 Final line search alpha, max atom move = 1 7.47031e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41273 | 0.41273 | 0.41273 | 0.0 | 81.44 Neigh | 0.015571 | 0.015571 | 0.015571 | 0.0 | 3.07 Comm | 0.018987 | 0.018987 | 0.018987 | 0.0 | 3.75 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.17 Other | | 0.05848 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1317783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317783 -516.5501 -516.5501 -74.444765 -997.79139 -94.011277 868.46837 -516.5501 0 1317800 -516.55308 -516.55308 -61.614138 225.61356 -115.06225 -295.39372 -516.55308 0 1317900 -516.55358 -516.55358 39.636457 68.825906 29.588948 20.494517 -516.55358 0 1318000 -516.5536 -516.5536 4.4776057 5.3649676 1.6017919 6.4660575 -516.5536 0 1318100 -516.5536 -516.5536 0.47265117 -0.15341462 0.20651803 1.3648501 -516.5536 0 1318200 -516.5536 -516.5536 0.0049231145 -2.0113532e-05 0.0054578821 0.0093315749 -516.5536 0 1318300 -516.5536 -516.5536 -0.0036491026 -0.0052391606 -0.0024791607 -0.0032289864 -516.5536 0 1318400 -516.5536 -516.5536 -1.9963602e-06 0.0001184714 -2.6962713e-05 -9.7497772e-05 -516.5536 0 1318407 -516.5536 -516.5536 -4.8444212e-05 4.1945416e-06 -7.8406652e-05 -7.1120527e-05 -516.5536 0 Loop time of 0.318066 on 1 procs for 624 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 = -516.550099947 -516.553602799 -516.553602799 Force two-norm initial, final = 1.07892 8.75884e-08 Force max component initial, final = 0.792839 6.23053e-08 Final line search alpha, max atom move = 1 6.23053e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25007 | 0.25007 | 0.25007 | 0.0 | 78.62 Neigh | 0.021885 | 0.021885 | 0.021885 | 0.0 | 6.88 Comm | 0.012183 | 0.012183 | 0.012183 | 0.0 | 3.83 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.04 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.14 Other | | 0.03335 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1318407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318407 -516.52209 -516.52209 -69.949411 -946.26878 -138.9352 875.35574 -516.52209 0 1318500 -516.52551 -516.52551 9.3554563 22.91377 4.0687629 1.0838357 -516.52551 0 1318600 -516.52554 -516.52554 -0.90718737 0.65918184 -0.4260451 -2.9546989 -516.52554 0 1318700 -516.52554 -516.52554 0.54566246 1.3881218 0.43784795 -0.18898238 -516.52554 0 1318800 -516.52554 -516.52554 -0.16933115 0.31101913 -0.31338622 -0.50562635 -516.52554 0 1318900 -516.52554 -516.52554 0.058188795 -0.16332653 -0.037673351 0.37556627 -516.52554 0 1319000 -516.52554 -516.52554 -0.15663404 -0.066277381 -0.48029879 0.07667406 -516.52554 0 1319100 -516.52554 -516.52554 -0.030088126 -0.051595628 0.028746503 -0.067415251 -516.52554 0 1319200 -516.52554 -516.52554 0.00057186303 0.00025904427 0.00037214969 0.0010843951 -516.52554 0 1319300 -516.52554 -516.52554 2.200114e-06 1.0861798e-06 2.0653607e-06 3.4488014e-06 -516.52554 0 1319400 -516.52554 -516.52554 -1.0670147e-08 -2.592403e-08 -4.4314359e-08 3.8227947e-08 -516.52554 0 1319483 -516.52554 -516.52554 -2.5969969e-09 6.562358e-10 -7.3151916e-09 -1.132035e-09 -516.52554 0 Loop time of 0.551571 on 1 procs for 1076 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.522088902 -516.525537501 -516.525537501 Force two-norm initial, final = 1.05499 6.18872e-12 Force max component initial, final = 0.751989 5.814e-12 Final line search alpha, max atom move = 1 5.814e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4506 | 0.4506 | 0.4506 | 0.0 | 81.69 Neigh | 0.018554 | 0.018554 | 0.018554 | 0.0 | 3.36 Comm | 0.019934 | 0.019934 | 0.019934 | 0.0 | 3.61 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.16 Other | | 0.06147 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1319483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319483 -516.51575 -516.51575 -16.858673 -675.91098 -206.03232 831.36728 -516.51575 0 1319500 -516.51806 -516.51806 -203.8636 -424.67394 -92.525925 -94.390937 -516.51806 0 1319600 -516.51851 -516.51851 -5.0470808 -7.2859153 -3.8756891 -3.9796379 -516.51851 0 1319700 -516.51851 -516.51851 1.1024572 2.3062231 0.57376722 0.42738146 -516.51851 0 1319800 -516.51851 -516.51851 0.11904499 -1.5986635 0.6103846 1.3454139 -516.51851 0 1319900 -516.51851 -516.51851 0.10877651 0.10436594 0.10324082 0.11872277 -516.51851 0 1320000 -516.51851 -516.51851 0.058835152 0.10610579 -0.0065346481 0.076934318 -516.51851 0 1320100 -516.51851 -516.51851 0.045110714 0.05889026 0.060217928 0.016223956 -516.51851 0 1320200 -516.51851 -516.51851 -0.00043421202 -1.9154927e-05 -0.0024587168 0.0011752356 -516.51851 0 1320300 -516.51851 -516.51851 -0.00015341729 -7.7635587e-05 -0.00034360122 -3.9015069e-05 -516.51851 0 1320400 -516.51851 -516.51851 -8.3385675e-06 -8.9507394e-06 -9.2359884e-06 -6.8289746e-06 -516.51851 0 1320454 -516.51851 -516.51851 -4.2162507e-07 -1.4115909e-06 7.8435959e-07 -6.3764389e-07 -516.51851 0 Loop time of 0.502355 on 1 procs for 971 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 = -516.515749566 -516.518511307 -516.518511307 Force two-norm initial, final = 0.893223 1.55055e-09 Force max component initial, final = 0.660771 1.12229e-09 Final line search alpha, max atom move = 1 1.12229e-09 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40828 | 0.40828 | 0.40828 | 0.0 | 81.27 Neigh | 0.018256 | 0.018256 | 0.018256 | 0.0 | 3.63 Comm | 0.018609 | 0.018609 | 0.018609 | 0.0 | 3.70 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.16 Other | | 0.05627 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1320454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320454 -516.52745 -516.52745 -89.956338 -597.33876 -230.24919 557.71893 -516.52745 0 1320500 -516.52858 -516.52858 2.1830324 16.581972 -7.1237967 -2.9090786 -516.52858 0 1320600 -516.52862 -516.52862 -4.4004205 -1.7439772 -1.9411232 -9.5161611 -516.52862 0 1320700 -516.52862 -516.52862 -1.1548674 -1.7095469 -2.1343317 0.37927644 -516.52862 0 1320800 -516.52862 -516.52862 0.10981573 0.087554635 0.075212958 0.16667958 -516.52862 0 1320900 -516.52862 -516.52862 -0.020593019 -0.07942489 -0.0049234389 0.022569272 -516.52862 0 1321000 -516.52862 -516.52862 0.011534793 0.026356011 0.027322444 -0.019074075 -516.52862 0 1321100 -516.52862 -516.52862 -0.00061632338 0.00091901632 0.000641538 -0.0034095245 -516.52862 0 1321200 -516.52862 -516.52862 0.00042356173 0.00026224062 0.00075114059 0.00025730398 -516.52862 0 1321244 -516.52862 -516.52862 0.00062543534 0.00034914026 -0.00012721742 0.0016543832 -516.52862 0 Loop time of 0.394159 on 1 procs for 790 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 = -516.52745296 -516.528624249 -516.528624249 Force two-norm initial, final = 0.690225 1.39027e-06 Force max component initial, final = 0.474825 1.31479e-06 Final line search alpha, max atom move = 1 1.31479e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31894 | 0.31894 | 0.31894 | 0.0 | 80.92 Neigh | 0.01353 | 0.01353 | 0.01353 | 0.0 | 3.43 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 3.79 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.17 Other | | 0.04597 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1321244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321244 -516.54902 -516.54902 -90.561406 -475.54203 -195.93545 399.79326 -516.54902 0 1321300 -516.54957 -516.54957 36.854718 41.525958 30.236102 38.802094 -516.54957 0 1321400 -516.54958 -516.54958 -0.032393336 -0.1267314 -0.12770321 0.1572546 -516.54958 0 1321500 -516.54958 -516.54958 0.084551867 0.18464691 0.19360026 -0.12459157 -516.54958 0 1321600 -516.54958 -516.54958 -0.022309617 -0.16290233 -0.3512236 0.44719707 -516.54958 0 1321700 -516.54958 -516.54958 -0.012866893 -0.013737087 -0.014073754 -0.010789838 -516.54958 0 1321800 -516.54958 -516.54958 -0.00043651924 -0.0003817708 -0.00081292462 -0.00011486231 -516.54958 0 1321900 -516.54958 -516.54958 -0.00017932688 -6.8843834e-05 -0.00025326605 -0.00021587077 -516.54958 0 1322000 -516.54958 -516.54958 6.9372649e-08 -9.8671264e-08 2.1380645e-07 9.2982763e-08 -516.54958 0 1322060 -516.54958 -516.54958 -1.7626697e-08 2.1956547e-08 -6.8533012e-08 -6.3036255e-09 -516.54958 0 Loop time of 0.377861 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 = -516.549015265 -516.54958411 -516.54958411 Force two-norm initial, final = 0.528291 5.91346e-11 Force max component initial, final = 0.378017 5.44792e-11 Final line search alpha, max atom move = 1 5.44792e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30346 | 0.30346 | 0.30346 | 0.0 | 80.31 Neigh | 0.015782 | 0.015782 | 0.015782 | 0.0 | 4.18 Comm | 0.014676 | 0.014676 | 0.014676 | 0.0 | 3.88 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.03 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.17 Other | | 0.04319 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1322060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322060 -516.57523 -516.57523 -123.16748 -405.78833 -172.77931 209.0652 -516.57523 0 1322100 -516.57539 -516.57539 -26.253315 -5.9135225 -41.313004 -31.533418 -516.57539 0 1322200 -516.5754 -516.5754 0.098788898 0.020045794 -0.0064569756 0.28277787 -516.5754 0 1322300 -516.5754 -516.5754 0.012100728 -0.0039628768 0.0053940628 0.034870999 -516.5754 0 1322400 -516.5754 -516.5754 -0.015148297 -0.022931392 -0.00097866995 -0.021534829 -516.5754 0 1322469 -516.5754 -516.5754 -3.5178089e-05 -0.00011438826 -9.4467384e-06 1.8300728e-05 -516.5754 0 Loop time of 0.191122 on 1 procs for 409 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 = -516.57523432 -516.57539877 -516.57539877 Force two-norm initial, final = 0.392094 2.59018e-07 Force max component initial, final = 0.322565 9.09351e-08 Final line search alpha, max atom move = 1 9.09351e-08 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15548 | 0.15548 | 0.15548 | 0.0 | 81.35 Neigh | 0.00583 | 0.00583 | 0.00583 | 0.0 | 3.05 Comm | 0.007354 | 0.007354 | 0.007354 | 0.0 | 3.85 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.16 Other | | 0.02209 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322469 -516.59941 -516.59941 -180.49792 -386.46861 -154.92435 -0.10080097 -516.59941 0 1322500 -516.59943 -516.59943 -0.28112259 -0.47895305 -0.24623027 -0.11818446 -516.59943 0 1322600 -516.59943 -516.59943 -0.0041469532 -0.035995431 0.034857638 -0.011303067 -516.59943 0 1322700 -516.59943 -516.59943 0.00023186434 0.00017653273 0.0011966807 -0.00067762039 -516.59943 0 1322800 -516.59943 -516.59943 2.6619434e-05 5.6626856e-05 7.5558478e-05 -5.2327033e-05 -516.59943 0 1322892 -516.59943 -516.59943 -8.2703362e-08 -6.9523599e-08 -9.9139355e-08 -7.9447131e-08 -516.59943 0 Loop time of 0.193199 on 1 procs for 423 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 = -516.599412739 -516.599431866 -516.599431866 Force two-norm initial, final = 0.330986 1.51269e-10 Force max component initial, final = 0.307192 7.87964e-11 Final line search alpha, max atom move = 1 7.87964e-11 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16139 | 0.16139 | 0.16139 | 0.0 | 83.54 Neigh | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.27 Comm | 0.0072386 | 0.0072386 | 0.0072386 | 0.0 | 3.75 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.03 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.16 Other | | 0.02367 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1322892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322892 -516.61544 -516.61544 -197.19009 -343.0595 -121.62034 -126.89043 -516.61544 0 1322900 -516.61547 -516.61547 -19.027263 -25.382145 -13.934217 -17.765429 -516.61547 0 1323000 -516.61549 -516.61549 -1.7125382 -3.9535836 -0.87849779 -0.30553305 -516.61549 0 1323100 -516.61549 -516.61549 -0.74031322 -2.3171865 0.46846041 -0.37221354 -516.61549 0 1323200 -516.61549 -516.61549 -0.37710395 0.53807779 -0.78050991 -0.88887974 -516.61549 0 1323300 -516.61549 -516.61549 -0.12064179 -0.14904263 -0.062007265 -0.15087546 -516.61549 0 1323400 -516.61549 -516.61549 -0.00025566387 -0.0019140207 0.0025645756 -0.0014175465 -516.61549 0 1323500 -516.61549 -516.61549 9.4506072e-05 -0.0016760806 0.0001963624 0.0017632364 -516.61549 0 1323600 -516.61549 -516.61549 1.6290897e-05 -0.00030555953 -0.00026485697 0.00061928919 -516.61549 0 1323605 -516.61549 -516.61549 -0.00013821879 -0.0002599973 -0.0001925264 3.7867327e-05 -516.61549 0 Loop time of 0.326118 on 1 procs for 713 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 = -516.615436327 -516.615486739 -516.615486739 Force two-norm initial, final = 0.307663 2.95887e-07 Force max component initial, final = 0.272662 2.06644e-07 Final line search alpha, max atom move = 1 2.06644e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27246 | 0.27246 | 0.27246 | 0.0 | 83.55 Neigh | 0.0024333 | 0.0024333 | 0.0024333 | 0.0 | 0.75 Comm | 0.01197 | 0.01197 | 0.01197 | 0.0 | 3.67 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.03 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.18 Other | | 0.03857 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1323605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323605 -516.62199 -516.62199 -87.164117 -153.06295 -53.571021 -54.858377 -516.62199 0 1323700 -516.622 -516.622 0.26335283 -0.33775695 -0.24022076 1.3680362 -516.622 0 1323800 -516.622 -516.622 -0.26718179 -0.41291701 -0.35252558 -0.036102759 -516.622 0 1323900 -516.622 -516.622 -0.041310761 0.023900882 0.019125242 -0.16695841 -516.622 0 1324000 -516.622 -516.622 0.0038648599 0.022571514 -0.010134755 -0.00084217888 -516.622 0 1324069 -516.622 -516.622 -5.1851635e-05 -2.0313683e-05 -5.6983813e-05 -7.825741e-05 -516.622 0 Loop time of 0.211201 on 1 procs for 464 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 = -516.62198609 -516.621995667 -516.621995667 Force two-norm initial, final = 0.13659 3.28251e-07 Force max component initial, final = 0.121641 8.09912e-08 Final line search alpha, max atom move = 1 8.09912e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17682 | 0.17682 | 0.17682 | 0.0 | 83.72 Neigh | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.55 Comm | 0.0077188 | 0.0077188 | 0.0077188 | 0.0 | 3.65 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.17 Other | | 0.02508 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1324069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324069 -516.62 -516.62 27.187601 48.182315 16.882587 16.497901 -516.62 0 1324100 -516.62 -516.62 -0.72265347 -0.58270109 -0.80435779 -0.78090154 -516.62 0 1324200 -516.62 -516.62 0.024000961 0.018961174 0.023532915 0.029508794 -516.62 0 1324265 -516.62 -516.62 -0.001264959 -0.0003085848 -0.0013725889 -0.0021137033 -516.62 0 Loop time of 0.0862989 on 1 procs for 196 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 = -516.619995138 -516.619996019 -516.619996019 Force two-norm initial, final = 0.042791 2.02154e-06 Force max component initial, final = 0.0382892 1.67973e-06 Final line search alpha, max atom move = 1 1.67973e-06 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072611 | 0.072611 | 0.072611 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031497 | 0.0031497 | 0.0031497 | 0.0 | 3.65 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.03 Modify | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.17 Other | | 0.01036 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324265 -516.60899 -516.60899 143.73716 249.74433 87.640842 93.826319 -516.60899 0 1324300 -516.60902 -516.60902 -1.4622536 -2.1573304 -2.0021528 -0.22727756 -516.60902 0 1324400 -516.60902 -516.60902 -0.0072265969 -0.68269772 0.20028779 0.46073015 -516.60902 0 1324500 -516.60902 -516.60902 0.0044947261 0.0038402134 0.0037372124 0.0059067526 -516.60902 0 1324600 -516.60902 -516.60902 -0.0005176139 -0.00040375525 -8.7510795e-05 -0.0010615757 -516.60902 0 1324700 -516.60902 -516.60902 -5.7583677e-09 -9.3374039e-09 1.2899007e-08 -2.0836706e-08 -516.60902 0 1324737 -516.60902 -516.60902 1.0015098e-07 1.781064e-07 4.1069357e-08 8.1277173e-08 -516.60902 0 Loop time of 0.210372 on 1 procs for 472 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 = -516.608994787 -516.609022081 -516.609022081 Force two-norm initial, final = 0.224138 1.59171e-10 Force max component initial, final = 0.198468 1.41539e-10 Final line search alpha, max atom move = 1 1.41539e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17415 | 0.17415 | 0.17415 | 0.0 | 82.78 Neigh | 0.0026467 | 0.0026467 | 0.0026467 | 0.0 | 1.26 Comm | 0.0080304 | 0.0080304 | 0.0080304 | 0.0 | 3.82 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.04 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.18 Other | | 0.02509 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324737 -516.5885 -516.5885 206.0786 382.01368 142.51154 93.710583 -516.5885 0 1324800 -516.58854 -516.58854 -1.6954383 -3.598579 -0.11191852 -1.3758174 -516.58854 0 1324900 -516.58854 -516.58854 -0.60552482 -0.74727125 -0.33394561 -0.73535761 -516.58854 0 1325000 -516.58854 -516.58854 0.0003639777 0.0063981477 -0.005063126 -0.00024308859 -516.58854 0 1325100 -516.58854 -516.58854 -1.5746542e-05 -2.235419e-05 -9.3791038e-06 -1.5506331e-05 -516.58854 0 1325200 -516.58854 -516.58854 -2.7898357e-08 -1.2266814e-08 -3.5121143e-08 -3.6307114e-08 -516.58854 0 1325244 -516.58854 -516.58854 6.0504149e-12 -8.266441e-09 -5.2020942e-09 1.3486686e-08 -516.58854 0 Loop time of 0.239904 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.588500529 -516.588537406 -516.588537406 Force two-norm initial, final = 0.33306 1.37229e-11 Force max component initial, final = 0.303604 1.07198e-11 Final line search alpha, max atom move = 1 1.07198e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19901 | 0.19901 | 0.19901 | 0.0 | 82.95 Neigh | 0.0016913 | 0.0016913 | 0.0016913 | 0.0 | 0.71 Comm | 0.0091124 | 0.0091124 | 0.0091124 | 0.0 | 3.80 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.18 Other | | 0.02958 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1325244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325244 -516.56276 -516.56276 155.51605 393.86821 164.90637 -92.226417 -516.56276 0 1325300 -516.56281 -516.56281 1.7879234 -3.6895405 5.6232945 3.4300163 -516.56281 0 1325400 -516.56281 -516.56281 -0.26943908 0.054898875 -0.54270425 -0.32051185 -516.56281 0 1325500 -516.56281 -516.56281 -0.0049018865 0.0057291927 -0.0083263368 -0.012108515 -516.56281 0 1325600 -516.56281 -516.56281 0.00015355901 0.00014881645 0.00015380533 0.00015805525 -516.56281 0 1325700 -516.56281 -516.56281 6.1307073e-08 4.3202687e-08 5.5702433e-08 8.5016099e-08 -516.56281 0 1325792 -516.56281 -516.56281 -4.3631817e-09 -6.5321639e-09 -4.8949482e-09 -1.6624331e-09 -516.56281 0 Loop time of 0.249734 on 1 procs for 548 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 = -516.562756834 -516.56280973 -516.56280973 Force two-norm initial, final = 0.348297 9.29898e-12 Force max component initial, final = 0.31306 5.19175e-12 Final line search alpha, max atom move = 1 5.19175e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20695 | 0.20695 | 0.20695 | 0.0 | 82.87 Neigh | 0.0024278 | 0.0024278 | 0.0024278 | 0.0 | 0.97 Comm | 0.0094683 | 0.0094683 | 0.0094683 | 0.0 | 3.79 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.16 Other | | 0.03041 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325792 -516.53821 -516.53821 116.78833 442.0946 185.79964 -277.52923 -516.53821 0 1325800 -516.53844 -516.53844 -15.152633 8.0807526 -32.289236 -21.249416 -516.53844 0 1325900 -516.53852 -516.53852 10.638525 4.2790268 3.6944686 23.942081 -516.53852 0 1326000 -516.53852 -516.53852 0.81743554 0.21324898 1.0828493 1.1562083 -516.53852 0 1326100 -516.53852 -516.53852 -0.048412595 -0.085939114 -0.3065244 0.24722573 -516.53852 0 1326200 -516.53852 -516.53852 0.049116234 0.15015471 -0.10193611 0.099130104 -516.53852 0 1326300 -516.53852 -516.53852 -6.7792077e-05 -0.00044086447 -0.00055347852 0.00079096676 -516.53852 0 1326400 -516.53852 -516.53852 -9.7213406e-08 9.9501337e-08 -7.4388445e-08 -3.1675311e-07 -516.53852 0 1326500 -516.53852 -516.53852 -1.3944609e-08 -8.811534e-09 -3.0268056e-08 -2.754236e-09 -516.53852 0 1326511 -516.53852 -516.53852 2.82754e-09 2.0399265e-09 4.5128624e-09 1.9298312e-09 -516.53852 0 Loop time of 0.341222 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 = -516.538214431 -516.538520648 -516.538520648 Force two-norm initial, final = 0.446561 5.9551e-12 Force max component initial, final = 0.351418 3.58726e-12 Final line search alpha, max atom move = 1 3.58726e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27801 | 0.27801 | 0.27801 | 0.0 | 81.48 Neigh | 0.0091493 | 0.0091493 | 0.0091493 | 0.0 | 2.68 Comm | 0.013116 | 0.013116 | 0.013116 | 0.0 | 3.84 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.17 Other | | 0.04026 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1326511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326511 -516.52131 -516.52131 112.6359 545.59483 218.81992 -426.50705 -516.52131 0 1326600 -516.52205 -516.52205 -3.3987264 -0.31853746 3.2133952 -13.091037 -516.52205 0 1326700 -516.52206 -516.52206 -0.32246585 0.5673748 -1.3793077 -0.15546464 -516.52206 0 1326800 -516.52206 -516.52206 -0.030727475 -0.088710586 -0.0063127118 0.0028408744 -516.52206 0 1326900 -516.52206 -516.52206 0.0028078316 -0.0077180317 0.016506941 -0.00036541451 -516.52206 0 1327000 -516.52206 -516.52206 0.062390154 0.067479233 0.038625017 0.081066211 -516.52206 0 1327100 -516.52206 -516.52206 -0.0011639015 -0.0038449825 0.00053305694 -0.00017977878 -516.52206 0 1327200 -516.52206 -516.52206 -0.0026590515 0.00016737115 0.0013598967 -0.0095044223 -516.52206 0 1327300 -516.52206 -516.52206 0.0013308351 -0.001490195 -0.0034759149 0.0089586151 -516.52206 0 1327400 -516.52206 -516.52206 -0.0060331483 -0.0018158134 9.8179027e-05 -0.016381811 -516.52206 0 1327500 -516.52206 -516.52206 -0.00093204082 -0.0016419759 -0.0020211353 0.00086698877 -516.52206 0 1327600 -516.52206 -516.52206 0.0090456844 0.0060821402 0.0049493936 0.016105519 -516.52206 0 1327700 -516.52206 -516.52206 0.0083236805 0.0054827302 0.0043268876 0.015161424 -516.52206 0 1327800 -516.52206 -516.52206 0.0077388842 0.0048256101 0.0035521914 0.014838851 -516.52206 0 1327900 -516.52206 -516.52206 0.012114993 0.0071109071 0.0050026348 0.024231437 -516.52206 0 1328000 -516.52206 -516.52206 0.010763719 0.0058249242 0.003540058 0.022926175 -516.52206 0 1328100 -516.52206 -516.52206 -0.0029876969 -0.00079275075 0.00014509526 -0.0083154351 -516.52206 0 1328200 -516.52206 -516.52206 -0.0075911944 -0.0047298018 -0.0034786931 -0.014565088 -516.52206 0 1328300 -516.52206 -516.52206 -0.0013355916 -0.0026353412 -0.0033580086 0.0019865751 -516.52206 0 1328400 -516.52206 -516.52206 -0.0039843991 -0.0029944953 -0.0025958382 -0.0063628639 -516.52206 0 1328500 -516.52206 -516.52206 0.009063921 0.0060954032 0.0050037634 0.016092596 -516.52206 0 1328600 -516.52206 -516.52206 -0.0075904871 -0.004728849 -0.0034775777 -0.014565035 -516.52206 0 1328700 -516.52206 -516.52206 -0.0060286426 -0.0017980753 0.00015546741 -0.01644332 -516.52206 0 1328800 -516.52206 -516.52206 -0.0075540106 -0.0047196057 -0.0034500692 -0.014492357 -516.52206 0 1328900 -516.52206 -516.52206 0.0089984563 0.0060527109 0.0049276172 0.016015041 -516.52206 0 1329000 -516.52206 -516.52206 -0.0029862937 -0.00079101116 0.0001150367 -0.0082829067 -516.52206 0 1329100 -516.52206 -516.52206 0.0056834163 0.0062135666 0.0066432187 0.0041934635 -516.52206 0 1329200 -516.52206 -516.52206 0.0090136097 0.0060624017 0.0049503263 0.016028101 -516.52206 0 1329300 -516.52206 -516.52206 -0.00074141159 -0.0013872196 -0.0017713617 0.00093434658 -516.52206 0 1329400 -516.52206 -516.52206 0.007687437 0.004786848 0.0035186803 0.014756783 -516.52206 0 1329500 -516.52206 -516.52206 0.0081329364 0.0058244177 0.0049059303 0.013668461 -516.52206 0 1329600 -516.52206 -516.52206 -0.017814011 -0.011986194 -0.0097636332 -0.031692206 -516.52206 0 1329700 -516.52206 -516.52206 -0.0098276456 -0.0062818693 -0.0047754946 -0.018425573 -516.52206 0 1329800 -516.52206 -516.52206 0.0081297633 0.0058219454 0.0049038324 0.013663512 -516.52206 0 1329900 -516.52206 -516.52206 -0.0060229403 -0.0017782117 0.00018237187 -0.016472981 -516.52206 0 1330000 -516.52206 -516.52206 0.0076776221 0.004765585 0.0035070084 0.014760273 -516.52206 0 1330100 -516.52206 -516.52206 0.0090087519 0.0060615075 0.0049519037 0.016012845 -516.52206 0 1330200 -516.52206 -516.52206 0.012031838 0.0070621805 0.0049267274 0.024106606 -516.52206 0 1330300 -516.52206 -516.52206 -0.011889895 -0.0077650814 -0.0059923021 -0.021912301 -516.52206 0 1330400 -516.52206 -516.52206 -0.006025334 -0.0017912082 0.00013522769 -0.016420021 -516.52206 0 1330500 -516.52206 -516.52206 -0.0029782319 -0.00075890697 0.00019010603 -0.0083658948 -516.52206 0 1330600 -516.52206 -516.52206 -0.006021356 -0.0017720233 0.00019016039 -0.016482205 -516.52206 0 1330700 -516.52206 -516.52206 -0.0060214328 -0.0017725617 0.00018973705 -0.016481474 -516.52206 0 1330800 -516.52206 -516.52206 0.0086757854 0.0069888663 0.0064078365 0.012630653 -516.52206 0 1330900 -516.52206 -516.52206 -0.00074624409 -0.0013945963 -0.0017709478 0.00092681192 -516.52206 0 1331000 -516.52206 -516.52206 -0.00097628517 -0.0020234796 -0.0026330175 0.0017276416 -516.52206 0 1331100 -516.52206 -516.52206 0.0081228839 0.005810035 0.0049007062 0.013657911 -516.52206 0 1331200 -516.52206 -516.52206 -0.011883881 -0.0077641298 -0.0059849035 -0.021902611 -516.52206 0 1331249 -516.52206 -516.52206 -0.00097705119 -0.0020240215 -0.0026334376 0.0017263055 -516.52206 0 Loop time of 2.36342 on 1 procs for 4738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.521307487 -516.522057468 -516.522057468 Force two-norm initial, final = 0.587934 3.12841e-06 Force max component initial, final = 0.433702 2.09329e-06 Final line search alpha, max atom move = 1 2.09329e-06 Iterations, force evaluations = 4738 9476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9913 | 1.9913 | 1.9913 | 0.0 | 84.25 Neigh | 0.0078058 | 0.0078058 | 0.0078058 | 0.0 | 0.33 Comm | 0.0841 | 0.0841 | 0.0841 | 0.0 | 3.56 Output | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.03 Modify | 0.0039399 | 0.0039399 | 0.0039399 | 0.0 | 0.17 Other | | 0.2756 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1331249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331249 -516.5178 -516.5178 124.36379 681.38386 253.11798 -561.41049 -516.5178 0 1331300 -516.51918 -516.51918 8.0562966 15.269746 -9.2599857 18.15913 -516.51918 0 1331400 -516.51923 -516.51923 0.14552452 0.076884762 0.26720248 0.092486314 -516.51923 0 1331500 -516.51923 -516.51923 0.12614605 0.011604829 0.20652827 0.16030505 -516.51923 0 1331507 -516.51923 -516.51923 -0.1141521 -0.094191507 0.015404716 -0.26366951 -516.51923 0 Loop time of 0.132947 on 1 procs for 258 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 = -516.51780366 -516.519233571 -516.519233571 Force two-norm initial, final = 0.744378 0.000227713 Force max component initial, final = 0.541641 0.000209643 Final line search alpha, max atom move = 1 0.000209643 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10177 | 0.10177 | 0.10177 | 0.0 | 76.55 Neigh | 0.011676 | 0.011676 | 0.011676 | 0.0 | 8.78 Comm | 0.0051599 | 0.0051599 | 0.0051599 | 0.0 | 3.88 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.04 Modify | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.15 Other | | 0.01409 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331507 -516.53352 -516.53352 16.675448 707.15819 189.24886 -846.38071 -516.53352 0 1331600 -516.53688 -516.53688 -3.4371918 -9.8479689 0.86273683 -1.3263433 -516.53688 0 1331700 -516.5369 -516.5369 -1.7116606 -1.7228523 -1.507294 -1.9048356 -516.5369 0 1331800 -516.5369 -516.5369 -0.70003256 -1.3682574 0.30727857 -1.0391188 -516.5369 0 1331900 -516.5369 -516.5369 0.17627042 -0.30755311 0.65323543 0.18312894 -516.5369 0 1332000 -516.5369 -516.5369 0.0069878031 0.018341293 -0.00090844994 0.0035305662 -516.5369 0 1332100 -516.5369 -516.5369 3.0259195e-05 8.8797827e-06 2.8520822e-05 5.3376981e-05 -516.5369 0 1332200 -516.5369 -516.5369 6.3234225e-11 9.0549936e-09 -3.5085972e-08 2.6220681e-08 -516.5369 0 1332254 -516.5369 -516.5369 4.046467e-08 5.8652271e-08 2.6501761e-08 3.6239979e-08 -516.5369 0 Loop time of 0.3628 on 1 procs for 747 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 = -516.533521017 -516.536901463 -516.536901463 Force two-norm initial, final = 0.915493 6.1394e-11 Force max component initial, final = 0.672767 4.66029e-11 Final line search alpha, max atom move = 1 4.66029e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29577 | 0.29577 | 0.29577 | 0.0 | 81.52 Neigh | 0.013571 | 0.013571 | 0.013571 | 0.0 | 3.74 Comm | 0.013137 | 0.013137 | 0.013137 | 0.0 | 3.62 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.16 Other | | 0.03966 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1332254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332254 -516.56865 -516.56865 120.12908 1032.5259 130.23176 -802.3704 -516.56865 0 1332300 -516.57166 -516.57166 -8.8451302 -18.008153 -7.8973749 -0.62986276 -516.57166 0 1332400 -516.57182 -516.57182 1.3042057 3.0331389 -0.061073055 0.94055137 -516.57182 0 1332500 -516.57182 -516.57182 0.67439943 -5.7023918 0.92010922 6.8054809 -516.57182 0 1332600 -516.57182 -516.57182 0.60465249 1.4715999 0.40893537 -0.066577842 -516.57182 0 1332700 -516.57182 -516.57182 0.036082581 -0.12878411 0.13637342 0.10065843 -516.57182 0 1332800 -516.57182 -516.57182 0.00014182708 -0.0028424834 0.0031624095 0.0001055551 -516.57182 0 1332900 -516.57182 -516.57182 0.00021318561 0.0004895341 0.00016464705 -1.4624319e-05 -516.57182 0 1332952 -516.57182 -516.57182 4.3909208e-05 -3.3563768e-05 4.3215138e-05 0.00012207626 -516.57182 0 Loop time of 0.332153 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.568654586 -516.571818481 -516.571818481 Force two-norm initial, final = 1.06472 1.33432e-07 Force max component initial, final = 0.820582 9.70482e-08 Final line search alpha, max atom move = 1 9.70482e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26586 | 0.26586 | 0.26586 | 0.0 | 80.04 Neigh | 0.014765 | 0.014765 | 0.014765 | 0.0 | 4.45 Comm | 0.012735 | 0.012735 | 0.012735 | 0.0 | 3.83 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.16 Other | | 0.03815 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 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 : 1332952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332952 -516.61424 -516.61424 33.096884 876.81517 98.576329 -876.10085 -516.61424 0 1333000 -516.61784 -516.61784 39.81967 44.366541 -38.988921 114.08139 -516.61784 0 1333100 -516.61806 -516.61806 -0.8287542 -27.695243 -4.6986751 29.907655 -516.61806 0 1333200 -516.61807 -516.61807 -0.94845974 -0.30662872 1.6457046 -4.1844551 -516.61807 0 1333300 -516.61807 -516.61807 -0.14259157 -0.2075159 -0.00073903015 -0.21951979 -516.61807 0 1333400 -516.61807 -516.61807 0.0063869013 -0.0022887445 0.02110838 0.00034106868 -516.61807 0 1333500 -516.61807 -516.61807 0.00044061485 0.00056347732 0.00020137007 0.00055699717 -516.61807 0 1333508 -516.61807 -516.61807 0.00046250694 -0.00023872449 0.00064377987 0.00098246545 -516.61807 0 Loop time of 0.261657 on 1 procs for 556 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.614243602 -516.618067395 -516.618067395 Force two-norm initial, final = 1.01384 9.88268e-07 Force max component initial, final = 0.696761 7.80927e-07 Final line search alpha, max atom move = 1 7.80927e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20544 | 0.20544 | 0.20544 | 0.0 | 78.52 Neigh | 0.015764 | 0.015764 | 0.015764 | 0.0 | 6.02 Comm | 0.010517 | 0.010517 | 0.010517 | 0.0 | 4.02 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.16 Other | | 0.02943 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1333508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333508 -516.67243 -516.67243 -116.5806 547.18158 96.365991 -993.28937 -516.67243 0 1333600 -516.67726 -516.67726 -42.164062 -53.890396 -10.018946 -62.582844 -516.67726 0 1333700 -516.67732 -516.67732 -0.40015558 -2.1773434 -4.1906177 5.1674943 -516.67732 0 1333800 -516.67732 -516.67732 0.42873175 0.57230356 -0.10955685 0.82344853 -516.67732 0 1333900 -516.67733 -516.67733 0.4914765 0.77044709 0.53234751 0.17163488 -516.67733 0 1334000 -516.67733 -516.67733 -0.0025210034 0.0074226352 -0.034711162 0.019725517 -516.67733 0 1334100 -516.67733 -516.67733 -0.000247405 -0.0019501184 0.0071811059 -0.0059732025 -516.67733 0 1334200 -516.67733 -516.67733 -0.0022106306 -0.0025707763 -0.001728135 -0.0023329806 -516.67733 0 1334300 -516.67733 -516.67733 3.7535342e-05 4.570833e-05 5.2863294e-05 1.40344e-05 -516.67733 0 1334400 -516.67733 -516.67733 -2.1207743e-08 -3.1077113e-08 -1.6140058e-08 -1.6406056e-08 -516.67733 0 1334500 -516.67733 -516.67733 3.8643311e-10 1.2119294e-09 5.5506366e-10 -6.0769369e-10 -516.67733 0 Loop time of 0.464656 on 1 procs for 992 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.672433659 -516.67732508 -516.67732508 Force two-norm initial, final = 0.940501 2.94839e-12 Force max component initial, final = 0.789179 9.6243e-13 Final line search alpha, max atom move = 1 9.6243e-13 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37325 | 0.37325 | 0.37325 | 0.0 | 80.33 Neigh | 0.01631 | 0.01631 | 0.01631 | 0.0 | 3.51 Comm | 0.018577 | 0.018577 | 0.018577 | 0.0 | 4.00 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.16 Other | | 0.05563 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1334500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334500 -516.74341 -516.74341 -375.12846 16.525053 51.582087 -1193.4925 -516.74341 0 1334600 -516.75028 -516.75028 -131.16485 -71.70252 -103.28389 -218.50813 -516.75028 0 1334700 -516.75037 -516.75037 -0.9456394 -1.6872119 -6.4264992 5.2767929 -516.75037 0 1334800 -516.75038 -516.75038 -0.058049407 0.71403015 -0.30250837 -0.58567001 -516.75038 0 1334900 -516.75038 -516.75038 -0.570762 -0.54178828 -0.80637081 -0.3641269 -516.75038 0 1335000 -516.75038 -516.75038 -0.0025783659 0.0067491747 -0.024481956 0.0099976832 -516.75038 0 1335100 -516.75038 -516.75038 6.2684373e-05 -0.0015093489 0.0035970696 -0.0018996676 -516.75038 0 1335200 -516.75038 -516.75038 -0.00015556855 -0.00055371424 -6.8565216e-05 0.00015557379 -516.75038 0 1335300 -516.75038 -516.75038 6.3063035e-09 1.0181339e-08 1.1556661e-08 -2.8190891e-09 -516.75038 0 1335364 -516.75038 -516.75038 -1.7420759e-09 -6.544964e-10 -9.5298458e-09 4.9581144e-09 -516.75038 0 Loop time of 0.424884 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.743410839 -516.750376043 -516.750376043 Force two-norm initial, final = 0.999037 1.29208e-11 Force max component initial, final = 0.947978 7.56579e-12 Final line search alpha, max atom move = 1 7.56579e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33372 | 0.33372 | 0.33372 | 0.0 | 78.54 Neigh | 0.022282 | 0.022282 | 0.022282 | 0.0 | 5.24 Comm | 0.017383 | 0.017383 | 0.017383 | 0.0 | 4.09 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.16 Other | | 0.05069 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1335364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335364 -516.8266 -516.8266 -588.65724 -527.9958 27.642252 -1265.6182 -516.8266 0 1335400 -516.83275 -516.83275 -1.8944328 18.052861 -55.158671 31.422512 -516.83275 0 1335500 -516.83319 -516.83319 7.5620542 14.307575 -2.3113248 10.689913 -516.83319 0 1335600 -516.8332 -516.8332 0.96324272 3.3875962 -3.2059161 2.7080481 -516.8332 0 1335700 -516.8332 -516.8332 -0.052767688 -0.67365904 0.87429822 -0.35894224 -516.8332 0 1335800 -516.8332 -516.8332 0.37616457 0.4083064 -0.039685754 0.75987306 -516.8332 0 1335875 -516.8332 -516.8332 -0.098253159 -0.1905509 -0.059389376 -0.044819201 -516.8332 0 Loop time of 0.25417 on 1 procs for 511 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 = -516.826604951 -516.833199713 -516.833199713 Force two-norm initial, final = 1.13772 0.000164182 Force max component initial, final = 1.00482 0.000151236 Final line search alpha, max atom move = 1 0.000151236 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1915 | 0.1915 | 0.1915 | 0.0 | 75.34 Neigh | 0.023105 | 0.023105 | 0.023105 | 0.0 | 9.09 Comm | 0.010844 | 0.010844 | 0.010844 | 0.0 | 4.27 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.15 Other | | 0.02826 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335875 -516.90667 -516.90667 -573.5765 -737.07736 78.264519 -1061.9167 -516.90667 0 1335900 -516.91031 -516.91031 -1.7833705 -22.859351 -16.897004 34.406243 -516.91031 0 1336000 -516.91072 -516.91072 -2.7081717 -2.5862918 -0.69115613 -4.8470672 -516.91072 0 1336100 -516.91072 -516.91072 1.9695132 2.2331427 0.46921458 3.2061823 -516.91072 0 1336200 -516.91072 -516.91072 -0.73781455 0.83906247 -0.2126917 -2.8398144 -516.91072 0 1336300 -516.91072 -516.91072 -0.13447887 -0.31621926 -0.15287345 0.065656098 -516.91072 0 1336400 -516.91072 -516.91072 -0.0059928467 -0.0067766662 -0.0045557667 -0.0066461073 -516.91072 0 1336500 -516.91072 -516.91072 1.066584e-05 -3.7913855e-05 0.00035008544 -0.00028017407 -516.91072 0 1336600 -516.91072 -516.91072 -0.00012029391 -0.0003438511 -0.00037465656 0.00035762594 -516.91072 0 1336606 -516.91072 -516.91072 -2.6614834e-07 -2.0137737e-06 -2.5174638e-06 3.7327925e-06 -516.91072 0 Loop time of 0.33898 on 1 procs for 731 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 = -516.906668015 -516.910721148 -516.910721148 Force two-norm initial, final = 1.0631 2.29905e-08 Force max component initial, final = 0.842702 5.17315e-09 Final line search alpha, max atom move = 1 5.17315e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26651 | 0.26651 | 0.26651 | 0.0 | 78.62 Neigh | 0.01867 | 0.01867 | 0.01867 | 0.0 | 5.51 Comm | 0.013899 | 0.013899 | 0.013899 | 0.0 | 4.10 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.17 Other | | 0.03921 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 1336606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336606 -516.96461 -516.96461 -383.15787 -643.50564 200.95995 -706.9279 -516.96461 0 1336700 -516.9662 -516.9662 -2.8339847 -2.679752 -7.2003184 1.3781164 -516.9662 0 1336800 -516.96621 -516.96621 -0.96315439 -1.1371381 -1.1672766 -0.58504842 -516.96621 0 1336900 -516.96622 -516.96622 0.10754136 -0.031300287 0.16445951 0.18946486 -516.96622 0 1337000 -516.96622 -516.96622 -0.0055004913 -0.0060274567 -0.0048470251 -0.0056269921 -516.96622 0 1337100 -516.96622 -516.96622 -6.5932732e-06 -8.6645549e-06 -5.8782172e-06 -5.2370476e-06 -516.96622 0 1337200 -516.96622 -516.96622 -1.9591606e-07 -1.8058038e-07 -2.459689e-07 -1.6119889e-07 -516.96622 0 1337295 -516.96622 -516.96622 -1.0145826e-08 2.9598676e-08 1.7678019e-08 -7.7714173e-08 -516.96622 0 Loop time of 0.325036 on 1 procs for 689 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.964606246 -516.966215222 -516.966215222 Force two-norm initial, final = 0.794027 6.81232e-11 Force max component initial, final = 0.560783 6.16455e-11 Final line search alpha, max atom move = 1 6.16455e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25542 | 0.25542 | 0.25542 | 0.0 | 78.58 Neigh | 0.018655 | 0.018655 | 0.018655 | 0.0 | 5.74 Comm | 0.013001 | 0.013001 | 0.013001 | 0.0 | 4.00 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.17 Other | | 0.03732 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9397 Ave neighs/atom = 81.0086 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 : 1337295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337295 -516.98791 -516.98791 -194.57632 -588.60393 351.81091 -346.93595 -516.98791 0 1337300 -516.98806 -516.98806 -159.36514 -317.14081 87.862859 -248.81745 -516.98806 0 1337400 -516.98828 -516.98828 -6.517015 -7.1269357 -12.754057 0.32994746 -516.98828 0 1337500 -516.98829 -516.98829 -0.35198473 -0.09349422 -0.081610367 -0.8808496 -516.98829 0 1337600 -516.98829 -516.98829 -0.00291892 -0.0012147144 -0.0030610976 -0.0044809481 -516.98829 0 1337700 -516.98829 -516.98829 0.0031656356 -0.006292606 0.016126517 -0.0003370044 -516.98829 0 1337800 -516.98829 -516.98829 5.9350314e-06 5.3318919e-06 6.5691697e-06 5.9040325e-06 -516.98829 0 1337900 -516.98829 -516.98829 -2.2498895e-07 -5.0938848e-07 1.0999153e-07 -2.755699e-07 -516.98829 0 1337902 -516.98829 -516.98829 -1.9434811e-08 -5.7075921e-08 -2.5930523e-09 1.3645406e-09 -516.98829 0 Loop time of 0.295556 on 1 procs for 607 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.987907934 -516.988286353 -516.988286353 Force two-norm initial, final = 0.613951 6.6209e-11 Force max component initial, final = 0.466813 4.52713e-11 Final line search alpha, max atom move = 1 4.52713e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24264 | 0.24264 | 0.24264 | 0.0 | 82.09 Neigh | 0.0080316 | 0.0080316 | 0.0080316 | 0.0 | 2.72 Comm | 0.010627 | 0.010627 | 0.010627 | 0.0 | 3.60 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.03 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.16 Other | | 0.03369 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9397 Ave neighs/atom = 81.0086 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 : 1337902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337902 -516.97098 -516.97098 -150.59198 -732.58081 365.81013 -85.005271 -516.97098 0 1338000 -516.9711 -516.9711 0.21457534 0.59464237 -1.3771974 1.426281 -516.9711 0 1338100 -516.9711 -516.9711 -0.074964189 0.35787698 -0.048441671 -0.53432787 -516.9711 0 1338200 -516.9711 -516.9711 0.022450368 0.13376908 -0.050306784 -0.01611119 -516.9711 0 1338300 -516.9711 -516.9711 -0.033158767 -0.056665511 -0.060243627 0.017432838 -516.9711 0 1338371 -516.9711 -516.9711 0.0094478967 0.028957214 0.02607036 -0.026683884 -516.9711 0 Loop time of 0.245355 on 1 procs for 469 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 = -516.970978402 -516.971104307 -516.971104307 Force two-norm initial, final = 0.652868 3.8089e-05 Force max component initial, final = 0.580936 2.29681e-05 Final line search alpha, max atom move = 1 2.29681e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20594 | 0.20594 | 0.20594 | 0.0 | 83.94 Neigh | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.47 Comm | 0.0085869 | 0.0085869 | 0.0085869 | 0.0 | 3.50 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.19 Other | | 0.02915 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1338371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338371 -517.03857 -517.03857 -282.05725 -129.50204 -78.85599 -637.81373 -517.03857 0 1338400 -517.03976 -517.03976 -54.075043 6.3756413 -69.988285 -98.612485 -517.03976 0 1338500 -517.03986 -517.03986 -4.9588945 -9.891378 -2.0708499 -2.9144555 -517.03986 0 1338600 -517.03987 -517.03987 0.33631518 0.613833 0.13754347 0.25756907 -517.03987 0 1338700 -517.03987 -517.03987 0.12617185 0.083796809 0.045992081 0.24872667 -517.03987 0 1338800 -517.03987 -517.03987 0.24009822 0.21977333 0.43757186 0.062949472 -517.03987 0 1338898 -517.03987 -517.03987 0.040168398 0.078150777 0.023932947 0.01842147 -517.03987 0 Loop time of 0.267909 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.038569249 -517.039866417 -517.039866417 Force two-norm initial, final = 0.545036 6.86785e-05 Force max component initial, final = 0.505745 6.1958e-05 Final line search alpha, max atom move = 1 6.1958e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21433 | 0.21433 | 0.21433 | 0.0 | 80.00 Neigh | 0.013523 | 0.013523 | 0.013523 | 0.0 | 5.05 Comm | 0.010088 | 0.010088 | 0.010088 | 0.0 | 3.77 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.15 Other | | 0.0295 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338898 -516.99173 -516.99173 89.325936 -474.90927 460.68716 282.19993 -516.99173 0 1338900 -516.99183 -516.99183 18.22151 28.684739 30.988958 -5.0091685 -516.99183 0 1339000 -516.99216 -516.99216 1.6192615 1.7100851 3.1349629 0.012736602 -516.99216 0 1339100 -516.99216 -516.99216 -0.13981747 0.57569458 -0.6128746 -0.38227239 -516.99216 0 1339200 -516.99216 -516.99216 -0.22653791 0.42247251 -0.59925553 -0.50283071 -516.99216 0 1339300 -516.99216 -516.99216 -0.00070409939 -0.04009434 -0.0049708088 0.042952851 -516.99216 0 1339400 -516.99216 -516.99216 -0.00086300881 -0.00059484178 -0.0012417895 -0.0007523952 -516.99216 0 1339500 -516.99216 -516.99216 0.00010223627 9.7530443e-05 0.00014978884 5.9389535e-05 -516.99216 0 1339521 -516.99216 -516.99216 -4.0838229e-05 -6.3965696e-05 -5.9113649e-05 5.6465763e-07 -516.99216 0 Loop time of 0.288906 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.991731942 -516.992162906 -516.992162906 Force two-norm initial, final = 0.577347 7.93569e-08 Force max component initial, final = 0.37651 5.07274e-08 Final line search alpha, max atom move = 1 5.07274e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23394 | 0.23394 | 0.23394 | 0.0 | 80.97 Neigh | 0.0077596 | 0.0077596 | 0.0077596 | 0.0 | 2.69 Comm | 0.011257 | 0.011257 | 0.011257 | 0.0 | 3.90 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.04 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.18 Other | | 0.03532 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1339521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339521 -516.91966 -516.91966 226.38938 -394.2322 447.20344 626.19692 -516.91966 0 1339600 -516.92103 -516.92103 -6.6907563 4.4390734 -9.709312 -14.80203 -516.92103 0 1339700 -516.92105 -516.92105 -2.2547459 -3.150947 -1.9920655 -1.6212251 -516.92105 0 1339800 -516.92105 -516.92105 -0.25584096 0.12417641 -0.72847921 -0.16322008 -516.92105 0 1339900 -516.92105 -516.92105 -0.0041334589 0.0051450538 0.021540313 -0.039085744 -516.92105 0 1340000 -516.92105 -516.92105 -0.00090907717 0.00051591353 -0.0031190608 -0.0001240842 -516.92105 0 1340100 -516.92105 -516.92105 -6.4610441e-06 -3.2949032e-06 -5.0059217e-06 -1.1082307e-05 -516.92105 0 1340163 -516.92105 -516.92105 -5.811259e-06 8.2761274e-06 -1.6072988e-05 -9.6369159e-06 -516.92105 0 Loop time of 0.294895 on 1 procs for 642 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 = -516.919658242 -516.921046952 -516.921046952 Force two-norm initial, final = 0.704557 1.64651e-08 Force max component initial, final = 0.496483 1.27434e-08 Final line search alpha, max atom move = 1 1.27434e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23093 | 0.23093 | 0.23093 | 0.0 | 78.31 Neigh | 0.015862 | 0.015862 | 0.015862 | 0.0 | 5.38 Comm | 0.012197 | 0.012197 | 0.012197 | 0.0 | 4.14 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.04 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.17 Other | | 0.03529 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1340163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340163 -516.83637 -516.83637 374.73097 -228.67013 434.41243 918.45061 -516.83637 0 1340200 -516.83903 -516.83903 9.1679863 9.5192346 8.5740558 9.4106687 -516.83903 0 1340300 -516.8392 -516.8392 -5.2739598 0.11293448 -10.318784 -5.6160303 -516.8392 0 1340400 -516.8392 -516.8392 -0.32882913 0.0053562092 -0.40796632 -0.58387728 -516.8392 0 1340500 -516.8392 -516.8392 -0.026367919 -0.055656136 0.0036118818 -0.027059504 -516.8392 0 1340600 -516.8392 -516.8392 0.0081254585 -0.032477295 0.033438057 0.023415614 -516.8392 0 1340700 -516.8392 -516.8392 0.0017240449 -0.0042515389 0.002760457 0.0066632165 -516.8392 0 1340800 -516.8392 -516.8392 0.0013561689 0.00095805292 0.0012612739 0.00184918 -516.8392 0 1340815 -516.8392 -516.8392 -0.00015820979 1.9603593e-06 -0.00044743957 -2.9150148e-05 -516.8392 0 Loop time of 0.3096 on 1 procs for 652 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 = -516.836367415 -516.83920429 -516.83920429 Force two-norm initial, final = 0.856905 7.68347e-07 Force max component initial, final = 0.728316 3.54863e-07 Final line search alpha, max atom move = 1 3.54863e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23685 | 0.23685 | 0.23685 | 0.0 | 76.50 Neigh | 0.021705 | 0.021705 | 0.021705 | 0.0 | 7.01 Comm | 0.013262 | 0.013262 | 0.013262 | 0.0 | 4.28 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.03 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.17 Other | | 0.03716 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1340815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340815 -516.75671 -516.75671 568.92062 75.816784 446.6625 1184.2826 -516.75671 0 1340900 -516.76162 -516.76162 27.108746 47.056628 -4.3286546 38.598266 -516.76162 0 1341000 -516.76166 -516.76166 1.4014117 0.3351029 5.0823235 -1.2131913 -516.76166 0 1341100 -516.76166 -516.76166 0.87802777 2.3813988 1.7600783 -1.5073938 -516.76166 0 1341200 -516.76166 -516.76166 0.0077544916 -0.0086568574 -0.0072931413 0.039213474 -516.76166 0 1341227 -516.76166 -516.76166 -0.0233524 -0.036465636 0.0083534671 -0.041945031 -516.76166 0 Loop time of 0.209236 on 1 procs for 412 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 = -516.756713548 -516.761660385 -516.761660385 Force two-norm initial, final = 1.0479 5.04948e-05 Force max component initial, final = 0.939377 3.3273e-05 Final line search alpha, max atom move = 1 3.3273e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15119 | 0.15119 | 0.15119 | 0.0 | 72.26 Neigh | 0.025168 | 0.025168 | 0.025168 | 0.0 | 12.03 Comm | 0.0092332 | 0.0092332 | 0.0092332 | 0.0 | 4.41 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.15 Other | | 0.02325 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 1341227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341227 -516.69613 -516.69613 767.47804 491.63566 391.36497 1419.4335 -516.69613 0 1341300 -516.70393 -516.70393 9.7476537 9.442961 9.8711147 9.9288855 -516.70393 0 1341400 -516.70415 -516.70415 -0.6807624 -1.0714975 -2.4873407 1.516551 -516.70415 0 1341500 -516.70415 -516.70415 2.2983467 4.2089424 0.55581335 2.1302844 -516.70415 0 1341600 -516.70415 -516.70415 -0.0008364452 -0.008268856 -0.010509744 0.016269265 -516.70415 0 1341700 -516.70415 -516.70415 0.0012338208 0.027548633 -0.0058282812 -0.018018889 -516.70415 0 1341800 -516.70415 -516.70415 0.00013217473 -0.00060643213 0.00015506175 0.00084789455 -516.70415 0 1341814 -516.70415 -516.70415 5.8176538e-05 -0.00048658076 6.4449107e-05 0.00059666127 -516.70415 0 Loop time of 0.279856 on 1 procs for 587 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.69613338 -516.70415014 -516.70415014 Force two-norm initial, final = 1.28201 9.23195e-07 Force max component initial, final = 1.12639 4.73553e-07 Final line search alpha, max atom move = 1 4.73553e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2115 | 0.2115 | 0.2115 | 0.0 | 75.57 Neigh | 0.022978 | 0.022978 | 0.022978 | 0.0 | 8.21 Comm | 0.011973 | 0.011973 | 0.011973 | 0.0 | 4.28 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.04 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.16 Other | | 0.03284 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 1341814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341814 -516.67018 -516.67018 779.31052 730.53764 260.61909 1346.7748 -516.67018 0 1341900 -516.67743 -516.67743 23.58513 -169.50405 164.28659 75.972852 -516.67743 0 1342000 -516.67752 -516.67752 -1.7319567 -7.0513312 -0.26497248 2.1204336 -516.67752 0 1342100 -516.67752 -516.67752 -1.5525385 -0.47170784 -5.57291 1.3870024 -516.67752 0 1342200 -516.67752 -516.67752 1.1294519 1.1911175 0.17257925 2.0246591 -516.67752 0 1342300 -516.67752 -516.67752 -0.10027205 -0.018467049 -0.079715321 -0.20263377 -516.67752 0 1342400 -516.67752 -516.67752 0.011820372 -0.01539203 0.11691052 -0.066057379 -516.67752 0 1342408 -516.67752 -516.67752 -0.024421273 -0.097680651 0.010315217 0.014101615 -516.67752 0 Loop time of 0.277039 on 1 procs for 594 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.670184233 -516.67752172 -516.67752172 Force two-norm initial, final = 1.27977 9.54035e-05 Force max component initial, final = 1.06941 7.75925e-05 Final line search alpha, max atom move = 1 7.75925e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21028 | 0.21028 | 0.21028 | 0.0 | 75.90 Neigh | 0.022932 | 0.022932 | 0.022932 | 0.0 | 8.28 Comm | 0.011596 | 0.011596 | 0.011596 | 0.0 | 4.19 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.03 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.17 Other | | 0.03168 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 1342408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342408 -516.66649 -516.66649 469.604 498.42628 120.1977 790.18801 -516.66649 0 1342500 -516.66902 -516.66902 29.530485 -14.452585 47.35443 55.68961 -516.66902 0 1342600 -516.66905 -516.66905 -1.7840902 -3.8319314 -0.55068508 -0.96965411 -516.66905 0 1342700 -516.66905 -516.66905 0.063043618 0.37348591 -0.063392672 -0.12096239 -516.66905 0 1342800 -516.66905 -516.66905 0.10390007 0.079069132 0.17930146 0.053329615 -516.66905 0 1342900 -516.66905 -516.66905 6.9227404e-05 8.3634978e-05 7.5389414e-05 4.865782e-05 -516.66905 0 1343000 -516.66905 -516.66905 1.4656455e-06 1.0409776e-05 -3.6597604e-06 -2.3530794e-06 -516.66905 0 1343100 -516.66905 -516.66905 1.2608165e-08 -7.4284639e-09 1.6426745e-08 2.8826214e-08 -516.66905 0 1343200 -516.66905 -516.66905 -5.1918597e-08 -4.6505297e-08 -4.8098064e-08 -6.1152431e-08 -516.66905 0 1343251 -516.66905 -516.66905 5.9763792e-09 -1.1627407e-08 1.3204e-08 1.6352544e-08 -516.66905 0 Loop time of 0.375058 on 1 procs for 843 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 = -516.666487903 -516.66905045 -516.66905045 Force two-norm initial, final = 0.774175 1.95755e-11 Force max component initial, final = 0.627848 1.29944e-11 Final line search alpha, max atom move = 1 1.29944e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29541 | 0.29541 | 0.29541 | 0.0 | 78.76 Neigh | 0.018676 | 0.018676 | 0.018676 | 0.0 | 4.98 Comm | 0.015264 | 0.015264 | 0.015264 | 0.0 | 4.07 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.18 Other | | 0.04492 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 1343251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343251 -516.66768 -516.66768 103.5498 107.39296 23.203238 180.0532 -516.66768 0 1343300 -516.66779 -516.66779 -52.319377 -55.904345 -55.620309 -45.433478 -516.66779 0 1343400 -516.6678 -516.6678 0.82889328 0.83658414 1.5435504 0.10654526 -516.6678 0 1343500 -516.6678 -516.6678 -0.04615561 -0.019076515 -0.052610978 -0.066779338 -516.6678 0 1343523 -516.6678 -516.6678 -0.018184785 -0.007273448 -0.065087419 0.017806513 -516.6678 0 Loop time of 0.136735 on 1 procs for 272 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 = -516.667678705 -516.667798903 -516.667798903 Force two-norm initial, final = 0.172722 5.52541e-05 Force max component initial, final = 0.143116 5.17401e-05 Final line search alpha, max atom move = 1 5.17401e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10555 | 0.10555 | 0.10555 | 0.0 | 77.19 Neigh | 0.0088902 | 0.0088902 | 0.0088902 | 0.0 | 6.50 Comm | 0.0056593 | 0.0056593 | 0.0056593 | 0.0 | 4.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.03 Modify | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.17 Other | | 0.01636 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1343523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343523 -516.67083 -516.67083 -261.52138 -311.62673 -66.503458 -406.43394 -516.67083 0 1343600 -516.67159 -516.67159 0.29617643 0.86958685 -4.672125 4.6910674 -516.67159 0 1343700 -516.6716 -516.6716 -2.0376867 -3.2325944 0.075265048 -2.9557307 -516.6716 0 1343800 -516.6716 -516.6716 -0.28422084 -0.17488144 -0.12372522 -0.55405587 -516.6716 0 1343900 -516.6716 -516.6716 0.017668484 -0.014699606 0.046354647 0.021350411 -516.6716 0 1344000 -516.6716 -516.6716 0.068681937 0.056697794 0.1038088 0.045539218 -516.6716 0 1344100 -516.6716 -516.6716 0.035534524 0.029479173 0.060918571 0.016205827 -516.6716 0 1344200 -516.6716 -516.6716 0.10049147 0.012937349 0.16337092 0.12516615 -516.6716 0 1344300 -516.6716 -516.6716 0.0016149689 -0.0085724422 -0.0065597404 0.019977089 -516.6716 0 1344323 -516.6716 -516.6716 -6.5563155e-05 -0.00058623785 -0.00061352383 0.0010030722 -516.6716 0 Loop time of 0.361029 on 1 procs for 800 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 = -516.670827285 -516.671600557 -516.671600557 Force two-norm initial, final = 0.425619 1.3872e-06 Force max component initial, final = 0.323083 7.97302e-07 Final line search alpha, max atom move = 1 7.97302e-07 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29125 | 0.29125 | 0.29125 | 0.0 | 80.67 Neigh | 0.010291 | 0.010291 | 0.010291 | 0.0 | 2.85 Comm | 0.014195 | 0.014195 | 0.014195 | 0.0 | 3.93 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.18 Other | | 0.04455 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1344323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344323 -516.68196 -516.68196 -544.4993 -586.19017 -192.86073 -854.44701 -516.68196 0 1344400 -516.68538 -516.68538 -2.1443711 -59.956648 87.192361 -33.668826 -516.68538 0 1344500 -516.68545 -516.68545 -2.1268495 0.82774216 -5.617889 -1.5904017 -516.68545 0 1344600 -516.68545 -516.68545 -2.5412861 -7.0794542 3.8643984 -4.4088027 -516.68545 0 1344700 -516.68545 -516.68545 0.0050619778 0.053464891 0.033358874 -0.071637831 -516.68545 0 1344800 -516.68545 -516.68545 -4.329546e-05 -1.0432253e-05 -9.9816161e-05 -1.9637966e-05 -516.68545 0 1344893 -516.68545 -516.68545 -5.5620487e-08 -1.4533651e-06 -2.3399383e-07 1.5204975e-06 -516.68545 0 Loop time of 0.265693 on 1 procs for 570 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 = -516.681958461 -516.68544754 -516.68544754 Force two-norm initial, final = 0.869903 1.71241e-09 Force max component initial, final = 0.679079 1.20823e-09 Final line search alpha, max atom move = 1 1.20823e-09 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20512 | 0.20512 | 0.20512 | 0.0 | 77.20 Neigh | 0.017924 | 0.017924 | 0.017924 | 0.0 | 6.75 Comm | 0.011131 | 0.011131 | 0.011131 | 0.0 | 4.19 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.03 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.17 Other | | 0.031 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1344893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344893 -516.71508 -516.71508 -728.08206 -671.97707 -318.22636 -1194.0427 -516.71508 0 1344900 -516.71981 -516.71981 -104.90107 -79.390864 -126.55463 -108.75772 -516.71981 0 1345000 -516.722 -516.722 -57.307935 -133.19553 58.989638 -97.71791 -516.722 0 1345100 -516.72202 -516.72202 -4.6952449 -5.114677 3.1115033 -12.082561 -516.72202 0 1345200 -516.72203 -516.72203 -0.46926739 -0.79725424 -0.29287157 -0.31767635 -516.72203 0 1345300 -516.72203 -516.72203 -0.0089531467 -0.0063615955 -0.014532135 -0.0059657097 -516.72203 0 1345400 -516.72203 -516.72203 3.7247592e-05 6.7311132e-05 -5.8842008e-05 0.00010327365 -516.72203 0 1345500 -516.72203 -516.72203 6.4880759e-06 1.0017915e-05 8.0876865e-06 1.3586257e-06 -516.72203 0 1345533 -516.72203 -516.72203 -3.5352076e-08 1.0267424e-08 4.7347876e-07 -5.8980241e-07 -516.72203 0 Loop time of 0.293454 on 1 procs for 640 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 = -516.715079825 -516.722025347 -516.722025347 Force two-norm initial, final = 1.16571 7.13343e-10 Force max component initial, final = 0.948567 4.68443e-10 Final line search alpha, max atom move = 1 4.68443e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22577 | 0.22577 | 0.22577 | 0.0 | 76.94 Neigh | 0.020595 | 0.020595 | 0.020595 | 0.0 | 7.02 Comm | 0.012324 | 0.012324 | 0.012324 | 0.0 | 4.20 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.18 Other | | 0.03414 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 Neighbor list builds = 83 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 : 1345533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345533 -516.77931 -516.77931 -620.50712 -347.53184 -376.67275 -1137.3168 -516.77931 0 1345600 -516.78494 -516.78494 16.96457 -21.992775 37.662133 35.224352 -516.78494 0 1345700 -516.78504 -516.78504 -2.6078958 -1.8822776 -0.33566052 -5.6057494 -516.78504 0 1345800 -516.78504 -516.78504 -0.15931214 -0.33751308 -0.23991441 0.09949106 -516.78504 0 1345900 -516.78504 -516.78504 0.011219491 0.013098395 0.010427704 0.010132375 -516.78504 0 1346000 -516.78504 -516.78504 0.0013974784 -0.0024529847 0.0050258213 0.0016195986 -516.78504 0 1346100 -516.78504 -516.78504 8.4513433e-06 8.6477018e-06 1.0407818e-05 6.29851e-06 -516.78504 0 1346200 -516.78504 -516.78504 -3.6907403e-08 -1.7491714e-07 2.3130892e-08 4.1064037e-08 -516.78504 0 1346288 -516.78504 -516.78504 -1.2205366e-09 -4.4090568e-10 -7.4794587e-10 -2.4727583e-09 -516.78504 0 Loop time of 0.367539 on 1 procs for 755 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.779307211 -516.785040465 -516.785040465 Force two-norm initial, final = 1.03918 2.8998e-12 Force max component initial, final = 0.902972 1.96298e-12 Final line search alpha, max atom move = 1 1.96298e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28065 | 0.28065 | 0.28065 | 0.0 | 76.36 Neigh | 0.02659 | 0.02659 | 0.02659 | 0.0 | 7.23 Comm | 0.015611 | 0.015611 | 0.015611 | 0.0 | 4.25 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.16 Other | | 0.04399 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346288 -516.85725 -516.85725 -457.39081 6.3814004 -432.49283 -946.061 -516.85725 0 1346300 -516.86026 -516.86026 35.690868 -65.18039 62.494245 109.75875 -516.86026 0 1346400 -516.86093 -516.86093 -9.7108397 -8.1025555 -7.9385037 -13.09146 -516.86093 0 1346500 -516.86094 -516.86094 1.3905696 -0.13618981 1.1115914 3.1963071 -516.86094 0 1346600 -516.86094 -516.86094 -0.50344631 -0.18788907 -0.54437882 -0.77807104 -516.86094 0 1346700 -516.86094 -516.86094 -0.0041976789 -0.0027577161 -0.0053785057 -0.004456815 -516.86094 0 1346800 -516.86094 -516.86094 -8.0931881e-05 3.3890417e-05 -0.00032393504 4.7248982e-05 -516.86094 0 1346900 -516.86094 -516.86094 7.529404e-06 1.1043676e-05 3.6066882e-05 -2.4522346e-05 -516.86094 0 1347000 -516.86094 -516.86094 8.9198768e-07 1.2389053e-06 6.1607209e-07 8.2098564e-07 -516.86094 0 1347091 -516.86094 -516.86094 1.8914946e-09 5.4041094e-09 3.0743842e-09 -2.8040098e-09 -516.86094 0 Loop time of 0.378332 on 1 procs for 803 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 = -516.857253261 -516.86093971 -516.86093971 Force two-norm initial, final = 0.865249 7.55437e-12 Force max component initial, final = 0.75076 4.28675e-12 Final line search alpha, max atom move = 1 4.28675e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29021 | 0.29021 | 0.29021 | 0.0 | 76.71 Neigh | 0.02633 | 0.02633 | 0.02633 | 0.0 | 6.96 Comm | 0.016162 | 0.016162 | 0.016162 | 0.0 | 4.27 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.03 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.17 Other | | 0.04487 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 1347091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347091 -516.93302 -516.93302 -307.95627 250.17431 -449.49535 -724.54776 -516.93302 0 1347100 -516.93446 -516.93446 -60.867995 -46.873553 -36.233205 -99.497228 -516.93446 0 1347200 -516.93509 -516.93509 1.7122031 1.3443522 1.7708385 2.0214186 -516.93509 0 1347300 -516.9351 -516.9351 -0.93294932 0.31787963 -2.7679758 -0.34875179 -516.9351 0 1347400 -516.9351 -516.9351 -0.028545246 0.13046084 0.12244327 -0.33853984 -516.9351 0 1347500 -516.9351 -516.9351 0.0044973696 -0.0068419922 -0.019110749 0.03944485 -516.9351 0 1347600 -516.9351 -516.9351 0.039059691 0.062836021 0.034626906 0.019716147 -516.9351 0 1347700 -516.9351 -516.9351 0.00022326825 -0.00041475472 0.00063432427 0.00045023519 -516.9351 0 1347800 -516.9351 -516.9351 8.0640016e-07 -3.124213e-06 7.0987187e-06 -1.5553052e-06 -516.9351 0 1347900 -516.9351 -516.9351 3.5871752e-08 6.3570207e-08 1.9858012e-08 2.4187037e-08 -516.9351 0 1347921 -516.9351 -516.9351 2.5607053e-09 -3.0593423e-09 3.9968018e-09 6.7446564e-09 -516.9351 0 Loop time of 0.399896 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.933022349 -516.935097824 -516.935097824 Force two-norm initial, final = 0.732044 8.04317e-12 Force max component initial, final = 0.574775 5.35053e-12 Final line search alpha, max atom move = 1 5.35053e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32002 | 0.32002 | 0.32002 | 0.0 | 80.03 Neigh | 0.017195 | 0.017195 | 0.017195 | 0.0 | 4.30 Comm | 0.015598 | 0.015598 | 0.015598 | 0.0 | 3.90 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.17 Other | | 0.0463 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9473 ave 9473 max 9473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9473 Ave neighs/atom = 81.6638 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 : 1347921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347921 -516.9927 -516.9927 -187.87727 385.31995 -462.11271 -486.83905 -516.9927 0 1348000 -516.99363 -516.99363 -6.2161948 -8.1590644 -5.5872946 -4.9022253 -516.99363 0 1348100 -516.99365 -516.99365 1.8074809 2.8063527 -2.6614256 5.2775157 -516.99365 0 1348200 -516.99365 -516.99365 -1.0444207 -1.7496334 -0.9231259 -0.46050293 -516.99365 0 1348300 -516.99365 -516.99365 -0.011957429 0.0028355998 -0.0060917714 -0.032616116 -516.99365 0 1348400 -516.99365 -516.99365 -0.0025819594 -0.0023699922 -0.0014043821 -0.003971504 -516.99365 0 1348500 -516.99365 -516.99365 -7.6232146e-05 -0.00010687079 -0.00026349703 0.00014167138 -516.99365 0 1348600 -516.99365 -516.99365 -2.6010665e-06 3.1362131e-05 -2.7895763e-06 -3.6375754e-05 -516.99365 0 1348700 -516.99365 -516.99365 4.3571493e-09 3.3210298e-08 -1.7028909e-08 -3.1099413e-09 -516.99365 0 1348716 -516.99365 -516.99365 -1.093658e-08 -3.51613e-08 -6.4435947e-09 8.7951552e-09 -516.99365 0 Loop time of 0.387945 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.992698974 -516.993654291 -516.993654291 Force two-norm initial, final = 0.627971 3.94195e-11 Force max component initial, final = 0.386117 2.7877e-11 Final line search alpha, max atom move = 1 2.7877e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31264 | 0.31264 | 0.31264 | 0.0 | 80.59 Neigh | 0.017547 | 0.017547 | 0.017547 | 0.0 | 4.52 Comm | 0.014567 | 0.014567 | 0.014567 | 0.0 | 3.75 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.16 Other | | 0.04246 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9473 ave 9473 max 9473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9473 Ave neighs/atom = 81.6638 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348716 -517.0248 -517.0248 -54.942628 510.70858 -469.59455 -205.94191 -517.0248 0 1348800 -517.02504 -517.02504 -0.12846134 -0.34444497 -0.11507921 0.074140143 -517.02504 0 1348900 -517.02505 -517.02505 -0.082238354 -0.79365644 0.46520878 0.081732594 -517.02505 0 1349000 -517.02505 -517.02505 -0.0066648528 -0.033249213 0.20619112 -0.19293647 -517.02505 0 1349100 -517.02505 -517.02505 -0.16910246 -0.21318129 -0.12327116 -0.17085494 -517.02505 0 1349149 -517.02505 -517.02505 -0.00650875 0.072600928 -0.039275574 -0.052851604 -517.02505 0 Loop time of 0.222498 on 1 procs for 433 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 = -517.024796948 -517.025046175 -517.025046175 Force two-norm initial, final = 0.576667 7.83433e-05 Force max component initial, final = 0.404994 5.75559e-05 Final line search alpha, max atom move = 1 5.75559e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17924 | 0.17924 | 0.17924 | 0.0 | 80.56 Neigh | 0.0088408 | 0.0088408 | 0.0088408 | 0.0 | 3.97 Comm | 0.0083349 | 0.0083349 | 0.0083349 | 0.0 | 3.75 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.15 Other | | 0.02568 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1349149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349149 -517.01757 -517.01757 118.93583 674.83332 -455.40029 137.37445 -517.01757 0 1349200 -517.01775 -517.01775 -3.2511471 -1.0072439 -8.158018 -0.58817929 -517.01775 0 1349300 -517.01775 -517.01775 -0.048127027 -0.044394894 -0.068854165 -0.031132023 -517.01775 0 1349400 -517.01775 -517.01775 -0.017919738 -0.089742884 -0.054529178 0.090512848 -517.01775 0 1349500 -517.01775 -517.01775 -0.0051181157 -0.0052674878 -0.0053173806 -0.0047694787 -517.01775 0 1349600 -517.01775 -517.01775 2.2284634e-05 0.00030712816 -0.00051763915 0.00027736489 -517.01775 0 1349645 -517.01775 -517.01775 -8.4147718e-05 -0.0001254268 -5.1229473e-05 -7.5786886e-05 -517.01775 0 Loop time of 0.230541 on 1 procs for 496 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 = -517.017566983 -517.017751234 -517.017751234 Force two-norm initial, final = 0.655716 1.2327e-07 Force max component initial, final = 0.535123 9.94386e-08 Final line search alpha, max atom move = 1 9.94386e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19232 | 0.19232 | 0.19232 | 0.0 | 83.42 Neigh | 0.0035744 | 0.0035744 | 0.0035744 | 0.0 | 1.55 Comm | 0.0082247 | 0.0082247 | 0.0082247 | 0.0 | 3.57 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.03 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.18 Other | | 0.02595 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 1349645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349645 -516.97039 -516.97039 270.22285 669.59226 -338.27174 479.34801 -516.97039 0 1349700 -516.97129 -516.97129 12.270191 6.7497415 -25.599352 55.660184 -516.97129 0 1349800 -516.97132 -516.97132 -0.81317758 2.6621629 -10.335839 5.2341431 -516.97132 0 1349900 -516.97132 -516.97132 -0.93913302 -1.0468194 -0.56757396 -1.2030057 -516.97132 0 1350000 -516.97132 -516.97132 -0.29283382 -0.25831966 -0.32086266 -0.29931914 -516.97132 0 1350100 -516.97132 -516.97132 -0.0021830081 -0.0026442911 -0.0021913263 -0.0017134069 -516.97132 0 1350200 -516.97132 -516.97132 -6.4345526e-05 2.9223175e-05 -8.8078251e-05 -0.0001341815 -516.97132 0 1350238 -516.97132 -516.97132 1.6465684e-05 1.1795119e-05 1.2466386e-05 2.5135548e-05 -516.97132 0 Loop time of 0.287342 on 1 procs for 593 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 = -516.970392151 -516.971323297 -516.971323297 Force two-norm initial, final = 0.717755 3.2204e-08 Force max component initial, final = 0.531004 1.99337e-08 Final line search alpha, max atom move = 1 1.99337e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22769 | 0.22769 | 0.22769 | 0.0 | 79.24 Neigh | 0.014606 | 0.014606 | 0.014606 | 0.0 | 5.08 Comm | 0.01146 | 0.01146 | 0.01146 | 0.0 | 3.99 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.17 Other | | 0.03301 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 1350238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350238 -516.8922 -516.8922 457.63138 746.02048 -217.28691 844.16056 -516.8922 0 1350300 -516.89491 -516.89491 -7.1845232 -6.7601168 -6.3258463 -8.4676066 -516.89491 0 1350400 -516.895 -516.895 0.8537578 2.5388074 0.13792748 -0.11546145 -516.895 0 1350500 -516.895 -516.895 0.76354535 1.4356394 0.38162317 0.47337354 -516.895 0 1350600 -516.895 -516.895 -0.19476377 -0.30507645 -0.080064939 -0.19914992 -516.895 0 1350700 -516.895 -516.895 0.0023825776 -0.0011370699 0.0062644966 0.0020203062 -516.895 0 1350800 -516.895 -516.895 0.00041388812 0.0014657477 -0.00043135893 0.00020727555 -516.895 0 1350893 -516.895 -516.895 -0.00037101303 0.00076215561 -0.00012042996 -0.0017547647 -516.895 0 Loop time of 0.334309 on 1 procs for 655 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 = -516.89219943 -516.894999214 -516.894999214 Force two-norm initial, final = 0.93843 1.63391e-06 Force max component initial, final = 0.669557 1.39189e-06 Final line search alpha, max atom move = 1 1.39189e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26156 | 0.26156 | 0.26156 | 0.0 | 78.24 Neigh | 0.019257 | 0.019257 | 0.019257 | 0.0 | 5.76 Comm | 0.013524 | 0.013524 | 0.013524 | 0.0 | 4.05 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.16 Other | | 0.03932 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350893 -516.79758 -516.79758 480.36374 543.26333 -177.96256 1075.7905 -516.79758 0 1350900 -516.80079 -516.80079 102.31411 159.134 44.558513 103.24982 -516.80079 0 1351000 -516.80232 -516.80232 24.806276 64.971436 -18.624777 28.072171 -516.80232 0 1351100 -516.80235 -516.80235 -1.0764422 2.8259647 -5.8127142 -0.24257717 -516.80235 0 1351200 -516.80235 -516.80235 -0.0065740401 0.0061203029 -0.0054076614 -0.020434762 -516.80235 0 1351300 -516.80235 -516.80235 -9.0152018e-06 -0.0019952815 -0.0020594451 0.0040276811 -516.80235 0 1351400 -516.80235 -516.80235 1.1873594e-07 3.4338246e-05 1.0215236e-05 -4.4197275e-05 -516.80235 0 1351467 -516.80235 -516.80235 5.1850855e-09 -6.1624354e-08 -5.5983644e-08 1.3316325e-07 -516.80235 0 Loop time of 0.277998 on 1 procs for 574 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 = -516.797575056 -516.80235171 -516.80235171 Force two-norm initial, final = 1.01037 1.78942e-10 Force max component initial, final = 0.853542 1.05656e-10 Final line search alpha, max atom move = 1 1.05656e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21414 | 0.21414 | 0.21414 | 0.0 | 77.03 Neigh | 0.02063 | 0.02063 | 0.02063 | 0.0 | 7.42 Comm | 0.011412 | 0.011412 | 0.011412 | 0.0 | 4.11 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.16 Other | | 0.0313 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 1351467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351467 -516.70522 -516.70522 407.43562 176.57759 -141.48384 1187.2131 -516.70522 0 1351500 -516.71099 -516.71099 -42.466761 16.296941 -81.847849 -61.849373 -516.71099 0 1351600 -516.71141 -516.71141 -6.1898971 -7.1548669 1.0586356 -12.47346 -516.71141 0 1351700 -516.71142 -516.71142 5.6215068 7.7520551 4.0964201 5.0160452 -516.71142 0 1351800 -516.71142 -516.71142 -0.15067742 -0.25331256 -0.16621687 -0.032502817 -516.71142 0 1351900 -516.71142 -516.71142 -0.0017640672 -0.0011257856 -0.0022434019 -0.0019230141 -516.71142 0 1352000 -516.71142 -516.71142 -5.2439857e-05 -9.5277349e-05 -9.3559381e-06 -5.2686283e-05 -516.71142 0 1352100 -516.71142 -516.71142 -1.4054177e-07 3.1066096e-06 -3.2677604e-06 -2.6047451e-07 -516.71142 0 1352200 -516.71142 -516.71142 1.3104512e-08 -9.2088376e-08 1.2732311e-08 1.186696e-07 -516.71142 0 1352300 -516.71142 -516.71142 -1.3209289e-08 -1.9052155e-08 2.8322445e-10 -2.0858936e-08 -516.71142 0 1352342 -516.71142 -516.71142 6.5412318e-10 -1.3151523e-08 -2.4927228e-09 1.7606615e-08 -516.71142 0 Loop time of 0.445288 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 = -516.705222939 -516.711423196 -516.711423196 Force two-norm initial, final = 1.01421 1.78904e-11 Force max component initial, final = 0.942305 1.39743e-11 Final line search alpha, max atom move = 1 1.39743e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34777 | 0.34777 | 0.34777 | 0.0 | 78.10 Neigh | 0.025859 | 0.025859 | 0.025859 | 0.0 | 5.81 Comm | 0.018576 | 0.018576 | 0.018576 | 0.0 | 4.17 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.16 Other | | 0.05224 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352342 -516.62734 -516.62734 275.32961 -326.25107 -39.130245 1191.3702 -516.62734 0 1352400 -516.63386 -516.63386 -112.01035 -48.143512 -165.10713 -122.7804 -516.63386 0 1352500 -516.63404 -516.63404 -8.7522948 -12.498414 -2.1815754 -11.576895 -516.63404 0 1352600 -516.63405 -516.63405 -0.20860429 -0.14130774 -0.084598833 -0.3999063 -516.63405 0 1352700 -516.63405 -516.63405 3.5229527e-05 0.0009013973 -0.00065991336 -0.00013579536 -516.63405 0 1352800 -516.63405 -516.63405 1.3603904e-05 1.1605655e-05 1.3349403e-05 1.5856655e-05 -516.63405 0 1352810 -516.63405 -516.63405 8.9778486e-05 8.6437097e-05 9.5042328e-05 8.7856034e-05 -516.63405 0 Loop time of 0.232128 on 1 procs for 468 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 = -516.627342063 -516.634053099 -516.634053099 Force two-norm initial, final = 1.03815 1.24745e-07 Force max component initial, final = 0.945973 7.54914e-08 Final line search alpha, max atom move = 1 7.54914e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17699 | 0.17699 | 0.17699 | 0.0 | 76.25 Neigh | 0.019273 | 0.019273 | 0.019273 | 0.0 | 8.30 Comm | 0.009573 | 0.009573 | 0.009573 | 0.0 | 4.12 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.04 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.16 Other | | 0.02583 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1352810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352810 -516.57012 -516.57012 97.15339 -733.1018 -30.043875 1054.6058 -516.57012 0 1352900 -516.57555 -516.57555 4.3066107 12.123226 0.015233236 0.78137327 -516.57555 0 1353000 -516.57559 -516.57559 -1.0284779 0.081855303 -3.0603597 -0.10692942 -516.57559 0 1353100 -516.57559 -516.57559 0.78238444 0.76397052 1.3996832 0.18349964 -516.57559 0 1353200 -516.57559 -516.57559 -0.28460278 0.070129717 -0.62697673 -0.29696133 -516.57559 0 1353300 -516.57559 -516.57559 -0.23721012 -0.19154477 -0.24043616 -0.27964943 -516.57559 0 1353400 -516.57559 -516.57559 -0.0065658619 0.0014525656 -0.040026378 0.018876227 -516.57559 0 1353500 -516.57559 -516.57559 -6.0734066e-05 -0.00010435861 -0.00041747821 0.00033963462 -516.57559 0 1353557 -516.57559 -516.57559 1.5193101e-06 1.4873011e-07 5.1809575e-08 4.3573905e-06 -516.57559 0 Loop time of 0.371749 on 1 procs for 747 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.570124314 -516.575593534 -516.575593534 Force two-norm initial, final = 1.06295 2.38662e-08 Force max component initial, final = 0.837677 6.10921e-09 Final line search alpha, max atom move = 1 6.10921e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29032 | 0.29032 | 0.29032 | 0.0 | 78.10 Neigh | 0.024291 | 0.024291 | 0.024291 | 0.0 | 6.53 Comm | 0.014657 | 0.014657 | 0.014657 | 0.0 | 3.94 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.03 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.15 Other | | 0.04181 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1353557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353557 -516.53089 -516.53089 -28.561167 -999.29518 -65.734778 979.34646 -516.53089 0 1353600 -516.53518 -516.53518 17.708717 -13.004343 11.386937 54.743556 -516.53518 0 1353700 -516.53554 -516.53554 -19.50683 -25.030262 -30.466838 -3.0233883 -516.53554 0 1353800 -516.53555 -516.53555 0.066139167 0.31558438 -0.34512383 0.22795695 -516.53555 0 1353900 -516.53555 -516.53555 -0.12482673 -0.33604761 -0.14832335 0.10989076 -516.53555 0 1354000 -516.53555 -516.53555 0.063529315 0.044871415 0.097510727 0.048205803 -516.53555 0 1354100 -516.53555 -516.53555 -0.0002151992 -0.004423492 -0.00046428118 0.0042421756 -516.53555 0 1354200 -516.53555 -516.53555 -9.7019574e-05 -7.78023e-05 -0.00010454742 -0.000108709 -516.53555 0 1354258 -516.53555 -516.53555 5.6202962e-05 6.5654642e-05 4.3071308e-05 5.9882935e-05 -516.53555 0 Loop time of 0.378081 on 1 procs for 701 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 = -516.530892626 -516.535553673 -516.535553673 Force two-norm initial, final = 1.14339 7.90041e-08 Force max component initial, final = 0.793953 5.2192e-08 Final line search alpha, max atom move = 1 5.2192e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29887 | 0.29887 | 0.29887 | 0.0 | 79.05 Neigh | 0.021049 | 0.021049 | 0.021049 | 0.0 | 5.57 Comm | 0.014514 | 0.014514 | 0.014514 | 0.0 | 3.84 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.16 Other | | 0.04293 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 1354258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354258 -516.51006 -516.51006 -31.530335 -944.36142 -114.92321 964.69362 -516.51006 0 1354300 -516.51411 -516.51411 -7.1788602 81.822268 -44.923721 -58.435127 -516.51411 0 1354400 -516.51446 -516.51446 -2.9344853 -1.7651477 -0.4505215 -6.5877867 -516.51446 0 1354500 -516.51447 -516.51447 -0.60294517 -2.4396929 2.4095192 -1.7786618 -516.51447 0 1354600 -516.51447 -516.51447 -0.32835806 0.80270026 -0.52728541 -1.260489 -516.51447 0 1354700 -516.51447 -516.51447 -0.051146244 0.348954 -0.25360338 -0.24878935 -516.51447 0 1354800 -516.51447 -516.51447 0.062219323 -0.021825605 0.070570358 0.13791322 -516.51447 0 1354900 -516.51447 -516.51447 0.01382381 0.017960435 -0.11119965 0.13471064 -516.51447 0 1355000 -516.51447 -516.51447 0.01884034 0.0089516455 0.030297295 0.017272079 -516.51447 0 1355100 -516.51447 -516.51447 -1.3548803e-05 -0.00051173373 -0.00029180395 0.00076289127 -516.51447 0 1355200 -516.51447 -516.51447 1.7865575e-06 1.412559e-06 1.4680444e-06 2.479069e-06 -516.51447 0 1355300 -516.51447 -516.51447 -1.2873221e-07 -3.2206169e-07 -6.3193015e-08 -9.4193261e-10 -516.51447 0 1355377 -516.51447 -516.51447 1.2504439e-08 2.1301131e-09 1.1526829e-08 2.3856375e-08 -516.51447 0 Loop time of 0.57329 on 1 procs for 1119 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.510057461 -516.51447419 -516.51447419 Force two-norm initial, final = 1.10516 2.18298e-11 Force max component initial, final = 0.766614 1.89532e-11 Final line search alpha, max atom move = 1 1.89532e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4686 | 0.4686 | 0.4686 | 0.0 | 81.74 Neigh | 0.018667 | 0.018667 | 0.018667 | 0.0 | 3.26 Comm | 0.020717 | 0.020717 | 0.020717 | 0.0 | 3.61 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.16 Other | | 0.06418 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1355377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355377 -516.51539 -516.51539 -32.219237 -686.7732 -193.53179 783.64727 -516.51539 0 1355400 -516.51749 -516.51749 -83.951019 -225.22683 51.614248 -78.240477 -516.51749 0 1355500 -516.51783 -516.51783 -44.68368 -33.660761 -52.382851 -48.007428 -516.51783 0 1355600 -516.51784 -516.51784 -4.0978543 -2.6641058 -3.9565963 -5.6728609 -516.51784 0 1355700 -516.51784 -516.51784 0.064257937 0.60978684 -0.66785581 0.25084279 -516.51784 0 1355767 -516.51784 -516.51784 -0.0084473087 0.011823786 -0.047782248 0.010616535 -516.51784 0 Loop time of 0.225587 on 1 procs for 390 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 = -516.515390592 -516.517840558 -516.517840558 Force two-norm initial, final = 0.866251 5.99434e-05 Force max component initial, final = 0.622878 3.79843e-05 Final line search alpha, max atom move = 1 3.79843e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17292 | 0.17292 | 0.17292 | 0.0 | 76.65 Neigh | 0.018034 | 0.018034 | 0.018034 | 0.0 | 7.99 Comm | 0.0090072 | 0.0090072 | 0.0090072 | 0.0 | 3.99 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.15 Other | | 0.02522 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355767 -516.53565 -516.53565 -151.50061 -638.27679 -250.12852 433.90347 -516.53565 0 1355800 -516.53632 -516.53632 -2.0688446 -0.41501595 1.6624115 -7.4539294 -516.53632 0 1355900 -516.53637 -516.53637 0.41799421 0.72134395 -1.0372492 1.5698878 -516.53637 0 1356000 -516.53637 -516.53637 -0.49389593 -1.2178334 -0.35623478 0.092380388 -516.53637 0 1356100 -516.53637 -516.53637 0.042140089 0.028596199 0.10464298 -0.0068189174 -516.53637 0 1356200 -516.53637 -516.53637 9.7000894e-05 -0.0010534273 0.0011328115 0.00021161852 -516.53637 0 1356300 -516.53637 -516.53637 3.5782433e-05 4.2097864e-05 2.1749497e-05 4.3499937e-05 -516.53637 0 1356369 -516.53637 -516.53637 1.7060492e-07 3.8273289e-06 1.7298515e-06 -5.0453656e-06 -516.53637 0 Loop time of 0.313602 on 1 procs for 602 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 = -516.535646837 -516.536373947 -516.536373947 Force two-norm initial, final = 0.65494 5.23603e-09 Force max component initial, final = 0.507385 4.00981e-09 Final line search alpha, max atom move = 1 4.00981e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24845 | 0.24845 | 0.24845 | 0.0 | 79.23 Neigh | 0.014978 | 0.014978 | 0.014978 | 0.0 | 4.78 Comm | 0.012408 | 0.012408 | 0.012408 | 0.0 | 3.96 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.17 Other | | 0.03714 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356369 -516.56239 -516.56239 -149.7082 -523.27665 -218.35346 292.50549 -516.56239 0 1356400 -516.56269 -516.56269 -6.651921 -4.5374248 -8.6899057 -6.7284326 -516.56269 0 1356500 -516.56271 -516.56271 0.54798197 0.6569428 0.98237843 0.0046246702 -516.56271 0 1356600 -516.56271 -516.56271 -0.2685364 -0.16850371 1.3851146 -2.0222201 -516.56271 0 1356700 -516.56271 -516.56271 -0.027800281 0.29767649 -0.13727636 -0.24380097 -516.56271 0 1356800 -516.56271 -516.56271 -0.016202545 -0.14842516 -0.17446003 0.27427755 -516.56271 0 1356900 -516.56271 -516.56271 0.00073603906 -0.0015216467 -0.00080944065 0.0045392045 -516.56271 0 1357000 -516.56271 -516.56271 -5.5944783e-05 5.113232e-06 -7.7752564e-06 -0.00016517232 -516.56271 0 1357100 -516.56271 -516.56271 2.1545216e-07 2.6840698e-05 -1.2252246e-05 -1.3942096e-05 -516.56271 0 1357200 -516.56271 -516.56271 -1.9742639e-10 -5.3996808e-09 -1.3472382e-09 6.1546398e-09 -516.56271 0 1357236 -516.56271 -516.56271 9.088264e-09 -4.7418267e-09 9.6493894e-09 2.2357229e-08 -516.56271 0 Loop time of 0.404257 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.562386027 -516.562712078 -516.562712078 Force two-norm initial, final = 0.513177 2.10927e-11 Force max component initial, final = 0.415956 1.77686e-11 Final line search alpha, max atom move = 1 1.77686e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32858 | 0.32858 | 0.32858 | 0.0 | 81.28 Neigh | 0.011924 | 0.011924 | 0.011924 | 0.0 | 2.95 Comm | 0.015548 | 0.015548 | 0.015548 | 0.0 | 3.85 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.17 Other | | 0.04738 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1357236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357236 -516.59131 -516.59131 -167.35389 -447.40139 -188.60344 133.94317 -516.59131 0 1357300 -516.5914 -516.5914 -0.59256997 -0.34001438 -0.76567607 -0.67201945 -516.5914 0 1357400 -516.5914 -516.5914 -0.062008484 -0.033885236 -0.73388063 0.58174041 -516.5914 0 1357500 -516.5914 -516.5914 0.084381919 0.085495412 0.11311281 0.054537539 -516.5914 0 1357600 -516.5914 -516.5914 0.041127724 0.022892271 0.038898554 0.061592347 -516.5914 0 1357700 -516.5914 -516.5914 -7.7570185e-06 -8.792239e-06 -7.8713212e-06 -6.6074953e-06 -516.5914 0 1357800 -516.5914 -516.5914 -7.9624375e-09 -1.6514266e-08 -1.2779634e-08 5.4065875e-09 -516.5914 0 1357853 -516.5914 -516.5914 -4.7417519e-08 -4.8825679e-08 -6.317943e-08 -3.0247448e-08 -516.5914 0 Loop time of 0.283809 on 1 procs for 617 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.591309702 -516.591397806 -516.591397806 Force two-norm initial, final = 0.402188 6.97849e-11 Force max component initial, final = 0.355623 5.0216e-11 Final line search alpha, max atom move = 1 5.0216e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23445 | 0.23445 | 0.23445 | 0.0 | 82.61 Neigh | 0.003947 | 0.003947 | 0.003947 | 0.0 | 1.39 Comm | 0.010799 | 0.010799 | 0.010799 | 0.0 | 3.80 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.16 Other | | 0.03406 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1357853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357853 -516.61624 -516.61624 -222.3411 -431.26976 -171.22604 -64.527496 -516.61624 0 1357900 -516.61627 -516.61627 -4.8785431 -8.0993463 -3.4568701 -3.0794129 -516.61627 0 1358000 -516.61627 -516.61627 0.1619034 0.1141976 -0.10884027 0.48035286 -516.61627 0 1358100 -516.61627 -516.61627 0.10527152 -0.038486236 0.14996685 0.20433395 -516.61627 0 1358200 -516.61627 -516.61627 0.00093669702 0.0023887854 -0.00096323293 0.0013845386 -516.61627 0 1358300 -516.61627 -516.61627 1.2385751e-07 5.3513164e-07 -2.4305245e-07 7.949335e-08 -516.61627 0 1358400 -516.61627 -516.61627 2.4392215e-09 -1.2487992e-10 9.4919141e-09 -2.0493697e-09 -516.61627 0 1358409 -516.61627 -516.61627 -3.3119552e-09 -3.4738486e-09 -4.4973923e-09 -1.9646247e-09 -516.61627 0 Loop time of 0.258177 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 = -516.61624492 -516.616274735 -516.616274735 Force two-norm initial, final = 0.372529 1.32745e-11 Force max component initial, final = 0.342773 3.57415e-12 Final line search alpha, max atom move = 1 3.57415e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21355 | 0.21355 | 0.21355 | 0.0 | 82.72 Neigh | 0.0029619 | 0.0029619 | 0.0029619 | 0.0 | 1.15 Comm | 0.0096512 | 0.0096512 | 0.0096512 | 0.0 | 3.74 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.04 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.18 Other | | 0.03146 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358409 -516.63202 -516.63202 -192.72413 -337.31038 -124.68317 -116.17884 -516.63202 0 1358500 -516.63206 -516.63206 -1.1997895 -1.3329564 0.34705117 -2.6134633 -516.63206 0 1358600 -516.63206 -516.63206 -1.5901715 -2.8586449 -1.343612 -0.56825755 -516.63206 0 1358700 -516.63206 -516.63206 1.0965979 0.88114459 1.3775483 1.0311007 -516.63206 0 1358800 -516.63206 -516.63206 0.18335061 -0.45845623 0.13712038 0.87138768 -516.63206 0 1358900 -516.63206 -516.63206 0.12391145 0.080396037 0.3424116 -0.051073301 -516.63206 0 1359000 -516.63206 -516.63206 0.044873222 -0.020601194 0.015984326 0.13923653 -516.63206 0 1359100 -516.63206 -516.63206 0.014908942 0.032346087 0.026966414 -0.014585676 -516.63206 0 1359200 -516.63206 -516.63206 0.00027264511 0.00022473155 0.00017427458 0.00041892918 -516.63206 0 1359300 -516.63206 -516.63206 2.0304904e-07 3.0955302e-07 2.5410088e-07 4.5493229e-08 -516.63206 0 Loop time of 0.40137 on 1 procs for 891 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 = -516.632018672 -516.632061915 -516.632061915 Force two-norm initial, final = 0.301416 3.81272e-10 Force max component initial, final = 0.268063 2.46003e-10 Final line search alpha, max atom move = 1 2.46003e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33676 | 0.33676 | 0.33676 | 0.0 | 83.90 Neigh | 0.0015359 | 0.0015359 | 0.0015359 | 0.0 | 0.38 Comm | 0.014605 | 0.014605 | 0.014605 | 0.0 | 3.64 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.18 Other | | 0.04764 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1359300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359300 -516.63844 -516.63844 -76.32616 -139.73338 -51.763054 -37.48205 -516.63844 0 1359400 -516.63845 -516.63845 -0.02056961 0.10703916 -0.20645657 0.037708579 -516.63845 0 1359500 -516.63845 -516.63845 -0.06060793 -0.060265045 -0.056047714 -0.065511029 -516.63845 0 1359520 -516.63845 -516.63845 -0.00087838117 -0.017018714 -0.0026168266 0.017000397 -516.63845 0 Loop time of 0.10277 on 1 procs for 220 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 = -516.63844104 -516.638446288 -516.638446288 Force two-norm initial, final = 0.12235 2.01749e-05 Force max component initial, final = 0.111036 1.35235e-05 Final line search alpha, max atom move = 1 1.35235e-05 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086187 | 0.086187 | 0.086187 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037014 | 0.0037014 | 0.0037014 | 0.0 | 3.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.03 Modify | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.18 Other | | 0.01267 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359520 -516.63639 -516.63639 23.17246 43.789798 16.497373 9.2302081 -516.63639 0 1359600 -516.63639 -516.63639 0.029918352 0.14054173 -0.071917046 0.021130372 -516.63639 0 1359700 -516.63639 -516.63639 0.014315828 -0.0034643881 0.011295798 0.035116074 -516.63639 0 1359800 -516.63639 -516.63639 8.2109562e-05 -0.00038214824 0.0010553581 -0.00042688119 -516.63639 0 1359873 -516.63639 -516.63639 -2.8153812e-05 0.002210223 -0.0031365003 0.00084181585 -516.63639 0 Loop time of 0.153984 on 1 procs for 353 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 = -516.636387155 -516.636387547 -516.636387547 Force two-norm initial, final = 0.0379422 3.13879e-06 Force max component initial, final = 0.034795 2.49227e-06 Final line search alpha, max atom move = 1 2.49227e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12941 | 0.12941 | 0.12941 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056295 | 0.0056295 | 0.0056295 | 0.0 | 3.66 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.03 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.17 Other | | 0.01864 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359873 -516.62546 -516.62546 134.39148 239.54256 88.031243 75.600636 -516.62546 0 1359900 -516.62548 -516.62548 -0.26700944 -0.44426006 1.8619108 -2.2186791 -516.62548 0 1360000 -516.62548 -516.62548 -0.011160136 -0.0068856706 0.011591632 -0.038186369 -516.62548 0 1360100 -516.62548 -516.62548 -0.025173765 -0.03496621 -0.034814826 -0.0057402603 -516.62548 0 1360200 -516.62548 -516.62548 0.016229111 0.014989887 0.022921505 0.010775941 -516.62548 0 1360300 -516.62548 -516.62548 0.0031059929 0.0034820045 0.0025185431 0.0033174311 -516.62548 0 1360382 -516.62548 -516.62548 2.8399326e-07 2.4113626e-07 5.2293155e-07 8.7911963e-08 -516.62548 0 Loop time of 0.23182 on 1 procs for 509 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.625460421 -516.625479563 -516.625479563 Force two-norm initial, final = 0.212131 8.18181e-10 Force max component initial, final = 0.190341 4.15552e-10 Final line search alpha, max atom move = 1 4.15552e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.193 | 0.193 | 0.193 | 0.0 | 83.25 Neigh | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.63 Comm | 0.0087335 | 0.0087335 | 0.0087335 | 0.0 | 3.77 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.17 Other | | 0.02817 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360382 -516.60478 -516.60478 227.05386 405.92474 153.92148 121.31537 -516.60478 0 1360400 -516.60483 -516.60483 6.5026493 -1.9174235 -1.9797676 23.405139 -516.60483 0 1360500 -516.60483 -516.60483 0.68034439 1.6005423 0.011303217 0.42918766 -516.60483 0 1360600 -516.60483 -516.60483 0.27259522 0.3155157 -0.039152207 0.54142217 -516.60483 0 1360700 -516.60483 -516.60483 -0.01858036 0.19387984 -0.035395666 -0.21422526 -516.60483 0 1360800 -516.60483 -516.60483 -0.0032844297 0.016793292 -0.031902427 0.0052558463 -516.60483 0 1360900 -516.60483 -516.60483 -0.00010544296 -0.00028636049 7.4096641e-05 -0.00010406503 -516.60483 0 1361000 -516.60483 -516.60483 -1.8613074e-06 -1.5073838e-07 -3.5207808e-06 -1.9124031e-06 -516.60483 0 1361100 -516.60483 -516.60483 2.0725129e-08 -1.2984743e-07 9.560908e-08 9.6413733e-08 -516.60483 0 1361169 -516.60483 -516.60483 -2.065207e-10 -1.4589969e-10 -3.9289476e-11 -4.3437294e-10 -516.60483 0 Loop time of 0.364889 on 1 procs for 787 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 = -516.604780617 -516.604833195 -516.604833195 Force two-norm initial, final = 0.359149 1.76115e-12 Force max component initial, final = 0.322572 4.91621e-13 Final line search alpha, max atom move = 1 4.91621e-13 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30225 | 0.30225 | 0.30225 | 0.0 | 82.83 Neigh | 0.0033798 | 0.0033798 | 0.0033798 | 0.0 | 0.93 Comm | 0.01381 | 0.01381 | 0.01381 | 0.0 | 3.78 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.04 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.18 Other | | 0.04468 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361169 -516.57722 -516.57722 194.13729 434.36892 180.12488 -32.081929 -516.57722 0 1361200 -516.57725 -516.57725 -0.43665639 2.7250873 -2.8970367 -1.1380198 -516.57725 0 1361297 -516.57725 -516.57725 -0.021871016 -0.137502 0.13467356 -0.062784606 -516.57725 0 Loop time of 0.05898 on 1 procs for 128 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.577222164 -516.577252192 -516.577252192 Force two-norm initial, final = 0.374816 0.000161356 Force max component initial, final = 0.345218 0.000109277 Final line search alpha, max atom move = 1 0.000109277 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048745 | 0.048745 | 0.048745 | 0.0 | 82.65 Neigh | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 1.65 Comm | 0.0021954 | 0.0021954 | 0.0021954 | 0.0 | 3.72 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.02 Modify | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.15 Other | | 0.006963 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1361297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361297 -516.54884 -516.54884 162.91883 484.03748 204.08149 -199.36248 -516.54884 0 1361300 -516.54888 -516.54888 41.533264 45.270581 46.446025 32.883185 -516.54888 0 1361400 -516.54902 -516.54902 -2.1334876 -3.8199068 -1.0130462 -1.5675097 -516.54902 0 1361500 -516.54902 -516.54902 -1.5473457 -2.5137764 -1.6188114 -0.5094494 -516.54902 0 1361600 -516.54902 -516.54902 -0.58415308 0.105326 -0.78758187 -1.0702034 -516.54902 0 1361700 -516.54902 -516.54902 0.041364907 -0.10135532 0.027557691 0.19789235 -516.54902 0 1361800 -516.54902 -516.54902 0.0090132912 0.023386632 0.02489764 -0.021244399 -516.54902 0 1361900 -516.54902 -516.54902 0.0078993547 -0.031354846 -0.0022428186 0.057295729 -516.54902 0 1362000 -516.54902 -516.54902 0.0042361966 0.0072346065 0.0066911705 -0.0012171871 -516.54902 0 1362100 -516.54902 -516.54902 -5.6326742e-06 -5.6335946e-06 -5.9572154e-06 -5.3072126e-06 -516.54902 0 1362161 -516.54902 -516.54902 3.859957e-08 1.0014367e-07 5.4854447e-09 1.0169597e-08 -516.54902 0 Loop time of 0.396742 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.548839083 -516.549016575 -516.549016575 Force two-norm initial, final = 0.449947 1.2083e-10 Force max component initial, final = 0.38473 7.95911e-11 Final line search alpha, max atom move = 1 7.95911e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32816 | 0.32816 | 0.32816 | 0.0 | 82.71 Neigh | 0.0061176 | 0.0061176 | 0.0061176 | 0.0 | 1.54 Comm | 0.014845 | 0.014845 | 0.014845 | 0.0 | 3.74 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.04 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.17 Other | | 0.04681 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362161 -516.52541 -516.52541 167.76203 588.47409 239.85434 -325.04233 -516.52541 0 1362200 -516.52584 -516.52584 -1.9434371 -44.218973 55.858069 -17.469408 -516.52584 0 1362300 -516.52587 -516.52587 0.68215438 -0.22350848 1.6072358 0.66273584 -516.52587 0 1362385 -516.52587 -516.52587 0.074051234 0.16635604 -0.089749571 0.14554724 -516.52587 0 Loop time of 0.118024 on 1 procs for 224 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.525414252 -516.525869684 -516.525869684 Force two-norm initial, final = 0.573934 0.000234342 Force max component initial, final = 0.46777 0.000132216 Final line search alpha, max atom move = 1 0.000132216 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090165 | 0.090165 | 0.090165 | 0.0 | 76.40 Neigh | 0.010039 | 0.010039 | 0.010039 | 0.0 | 8.51 Comm | 0.0047827 | 0.0047827 | 0.0047827 | 0.0 | 4.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.02 Modify | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.14 Other | | 0.01284 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1362385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362385 -516.51249 -516.51249 165.30565 709.38545 259.41503 -472.88351 -516.51249 0 1362400 -516.51331 -516.51331 27.287552 37.338305 -13.314712 57.839062 -516.51331 0 1362500 -516.51354 -516.51354 -8.3958438 1.4293325 -17.356471 -9.2603927 -516.51354 0 1362600 -516.51354 -516.51354 0.30421625 0.4128714 -0.16628454 0.66606189 -516.51354 0 1362700 -516.51354 -516.51354 0.20095881 0.75975865 -0.56316684 0.40628461 -516.51354 0 1362800 -516.51354 -516.51354 0.043264953 -0.027743104 -0.0075884141 0.16512638 -516.51354 0 1362900 -516.51354 -516.51354 -0.065395546 0.031826094 -0.16511491 -0.062897821 -516.51354 0 1362960 -516.51354 -516.51354 -0.0030217995 -0.012861743 0.0082686612 -0.004472317 -516.51354 0 Loop time of 0.292499 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.51248914 -516.51354317 -516.51354317 Force two-norm initial, final = 0.719073 1.33939e-05 Force max component initial, final = 0.563905 1.02218e-05 Final line search alpha, max atom move = 1 1.02218e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2336 | 0.2336 | 0.2336 | 0.0 | 79.86 Neigh | 0.015982 | 0.015982 | 0.015982 | 0.0 | 5.46 Comm | 0.010827 | 0.010827 | 0.010827 | 0.0 | 3.70 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.16 Other | | 0.03152 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362960 -516.51848 -516.51848 24.985346 729.96165 177.76015 -832.76577 -516.51848 0 1363000 -516.52161 -516.52161 -98.818454 -207.5722 -40.618997 -48.264167 -516.52161 0 1363100 -516.52202 -516.52202 -4.1034689 -5.5098948 -2.9185606 -3.8819512 -516.52202 0 1363200 -516.52202 -516.52202 0.5475577 4.05007 -3.350377 0.94298014 -516.52202 0 1363300 -516.52202 -516.52202 1.2007583 -0.38065718 1.6136324 2.3692996 -516.52202 0 1363400 -516.52202 -516.52202 -0.37144801 0.090860703 -0.23990087 -0.96530385 -516.52202 0 1363500 -516.52202 -516.52202 -0.12845745 0.13680743 -0.31511991 -0.20705988 -516.52202 0 1363593 -516.52202 -516.52202 0.058784293 0.0069613558 0.01864547 0.15074605 -516.52202 0 Loop time of 0.328499 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 = -516.518479155 -516.522019813 -516.522019813 Force two-norm initial, final = 0.916676 0.000128353 Force max component initial, final = 0.661975 0.000119856 Final line search alpha, max atom move = 1 0.000119856 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26211 | 0.26211 | 0.26211 | 0.0 | 79.79 Neigh | 0.017375 | 0.017375 | 0.017375 | 0.0 | 5.29 Comm | 0.012195 | 0.012195 | 0.012195 | 0.0 | 3.71 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.16 Other | | 0.03621 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363593 -516.54913 -516.54913 84.487917 1032.2798 111.06517 -889.88121 -516.54913 0 1363600 -516.55167 -516.55167 -38.739525 33.478475 -13.058802 -136.63825 -516.55167 0 1363700 -516.55324 -516.55324 -13.260836 -16.6868 -11.276777 -11.81893 -516.55324 0 1363800 -516.55326 -516.55326 -2.2055499 -3.6438315 -3.7607604 0.78794232 -516.55326 0 1363900 -516.55326 -516.55326 -0.28320737 -0.56429769 -0.52693332 0.24160888 -516.55326 0 1364000 -516.55326 -516.55326 -0.0060476023 -0.014188646 -0.020338355 0.016384194 -516.55326 0 1364100 -516.55326 -516.55326 -0.0022971027 -0.0026706113 -0.0046253354 0.00040463846 -516.55326 0 1364200 -516.55326 -516.55326 3.71503e-05 3.6657867e-05 1.5791694e-05 5.900134e-05 -516.55326 0 1364300 -516.55326 -516.55326 -1.0564947e-07 -3.9814852e-08 -3.5989985e-08 -2.4114357e-07 -516.55326 0 1364400 -516.55326 -516.55326 6.9886177e-08 8.3619533e-08 5.2771036e-08 7.3267963e-08 -516.55326 0 1364442 -516.55326 -516.55326 1.8485754e-08 2.231844e-10 3.7554476e-08 1.7679601e-08 -516.55326 0 Loop time of 0.395517 on 1 procs for 849 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.549131916 -516.553257664 -516.553257664 Force two-norm initial, final = 1.11063 3.4196e-11 Force max component initial, final = 0.820398 2.98427e-11 Final line search alpha, max atom move = 1 2.98427e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31238 | 0.31238 | 0.31238 | 0.0 | 78.98 Neigh | 0.021925 | 0.021925 | 0.021925 | 0.0 | 5.54 Comm | 0.015581 | 0.015581 | 0.015581 | 0.0 | 3.94 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.04 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.16 Other | | 0.04483 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9431 Ave neighs/atom = 81.3017 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364442 -516.59737 -516.59737 -16.763927 880.52455 66.138549 -996.95488 -516.59737 0 1364500 -516.60248 -516.60248 27.001275 11.968301 56.687741 12.347785 -516.60248 0 1364600 -516.60266 -516.60266 5.3945733 8.0033776 0.13449451 8.0458477 -516.60266 0 1364700 -516.60266 -516.60266 -0.39868206 -0.74812467 0.70840088 -1.1563224 -516.60266 0 1364800 -516.60266 -516.60266 -0.21995965 1.5316842 -0.4731664 -1.7183968 -516.60266 0 1364900 -516.60266 -516.60266 0.071845632 -0.075010578 0.14856564 0.14198184 -516.60266 0 1365000 -516.60266 -516.60266 0.015477838 0.11320078 0.016369434 -0.083136697 -516.60266 0 1365100 -516.60266 -516.60266 -0.0002986003 -0.00078676499 0.00011265066 -0.00022168656 -516.60266 0 1365200 -516.60266 -516.60266 -1.6055374e-06 -5.8637343e-06 -1.0347755e-05 1.1394877e-05 -516.60266 0 1365229 -516.60266 -516.60266 1.1838821e-07 -9.3490945e-07 1.3746011e-06 -8.4527052e-08 -516.60266 0 Loop time of 0.384011 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.597366322 -516.602659097 -516.602659097 Force two-norm initial, final = 1.08922 1.34154e-09 Force max component initial, final = 0.79218 1.09202e-09 Final line search alpha, max atom move = 1 1.09202e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30353 | 0.30353 | 0.30353 | 0.0 | 79.04 Neigh | 0.019478 | 0.019478 | 0.019478 | 0.0 | 5.07 Comm | 0.015252 | 0.015252 | 0.015252 | 0.0 | 3.97 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.04 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.17 Other | | 0.04497 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365229 -516.66602 -516.66602 -203.75994 526.47488 33.544718 -1171.2994 -516.66602 0 1365300 -516.67303 -516.67303 -22.05197 -24.614592 -23.829383 -17.711934 -516.67303 0 1365400 -516.67323 -516.67323 -12.671193 -14.508822 -20.940574 -2.5641843 -516.67323 0 1365500 -516.67324 -516.67324 0.1579172 0.078327521 0.16064075 0.23478332 -516.67324 0 1365600 -516.67324 -516.67324 -0.12119672 0.20171182 -0.24936879 -0.3159332 -516.67324 0 1365700 -516.67324 -516.67324 -0.0017465675 -0.0087187081 -0.0096636864 0.013142692 -516.67324 0 1365800 -516.67324 -516.67324 0.00028684736 0.00025165365 0.00032374659 0.00028514184 -516.67324 0 1365900 -516.67324 -516.67324 -4.4773466e-07 1.7728564e-06 3.2477936e-06 -6.3638539e-06 -516.67324 0 1366000 -516.67324 -516.67324 -8.2422759e-09 1.9480622e-07 -4.7012131e-07 2.5058826e-07 -516.67324 0 1366038 -516.67324 -516.67324 5.2883838e-09 -2.6445765e-09 2.0341949e-09 1.6475533e-08 -516.67324 0 Loop time of 0.426544 on 1 procs for 809 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 = -516.666022355 -516.67324162 -516.67324162 Force two-norm initial, final = 1.06509 2.19041e-11 Force max component initial, final = 0.930455 1.309e-11 Final line search alpha, max atom move = 1 1.309e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32592 | 0.32592 | 0.32592 | 0.0 | 76.41 Neigh | 0.031699 | 0.031699 | 0.031699 | 0.0 | 7.43 Comm | 0.017685 | 0.017685 | 0.017685 | 0.0 | 4.15 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.04 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.18 Other | | 0.05032 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1366038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366038 -516.75612 -516.75612 -412.04189 28.454916 55.084068 -1319.6646 -516.75612 0 1366100 -516.76389 -516.76389 -108.80462 -123.1596 -29.50266 -173.75159 -516.76389 0 1366200 -516.76418 -516.76418 10.092157 -1.8485897 8.597704 23.527357 -516.76418 0 1366300 -516.76419 -516.76419 -0.23916314 5.715495 -10.266485 3.8335005 -516.76419 0 1366400 -516.76419 -516.76419 -0.022625589 -0.0463393 0.0034541354 -0.024991604 -516.76419 0 1366500 -516.76419 -516.76419 6.1847367e-05 0.00046867818 -0.0035690314 0.0032858953 -516.76419 0 1366600 -516.76419 -516.76419 -6.8279209e-07 6.9459419e-06 8.7491179e-06 -1.7743436e-05 -516.76419 0 1366700 -516.76419 -516.76419 -2.0666917e-08 -4.2466895e-06 2.2898336e-06 1.8948551e-06 -516.76419 0 1366800 -516.76419 -516.76419 -3.8598878e-08 4.2771785e-07 -3.007064e-07 -2.4280809e-07 -516.76419 0 1366828 -516.76419 -516.76419 -8.111358e-10 2.9254286e-08 -5.4108299e-09 -2.6276864e-08 -516.76419 0 Loop time of 0.382419 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 = -516.756118752 -516.764192981 -516.764192981 Force two-norm initial, final = 1.10495 3.26315e-11 Force max component initial, final = 1.04788 2.32183e-11 Final line search alpha, max atom move = 1 2.32183e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29246 | 0.29246 | 0.29246 | 0.0 | 76.48 Neigh | 0.029286 | 0.029286 | 0.029286 | 0.0 | 7.66 Comm | 0.015964 | 0.015964 | 0.015964 | 0.0 | 4.17 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.16 Other | | 0.04398 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366828 -516.85796 -516.85796 -521.45973 -462.39451 148.62637 -1250.611 -516.85796 0 1366900 -516.86395 -516.86395 9.9705318 -6.8582494 -35.238032 72.007877 -516.86395 0 1367000 -516.86409 -516.86409 -0.37424377 0.77594455 -2.033172 0.13449612 -516.86409 0 1367100 -516.8641 -516.8641 -0.42535054 -0.64402117 -2.2007097 1.5686793 -516.8641 0 1367200 -516.8641 -516.8641 0.16567539 -1.3197188 1.7343804 0.082364619 -516.8641 0 1367300 -516.8641 -516.8641 -0.010973506 -0.049000916 0.0040272896 0.012053109 -516.8641 0 1367400 -516.8641 -516.8641 -0.0027018145 -0.0015346545 -0.0036054298 -0.0029653593 -516.8641 0 1367500 -516.8641 -516.8641 -1.5770376e-05 -5.768956e-05 -2.0685336e-06 1.2446965e-05 -516.8641 0 1367600 -516.8641 -516.8641 -5.5001612e-09 3.1517849e-09 1.0743811e-08 -3.0396079e-08 -516.8641 0 1367612 -516.8641 -516.8641 -3.9708863e-08 -4.4693713e-08 -8.2668695e-09 -6.6166005e-08 -516.8641 0 Loop time of 0.388109 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.857955867 -516.864095648 -516.864095648 Force two-norm initial, final = 1.11407 7.16267e-11 Force max component initial, final = 0.992603 5.25163e-11 Final line search alpha, max atom move = 1 5.25163e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3041 | 0.3041 | 0.3041 | 0.0 | 78.35 Neigh | 0.02102 | 0.02102 | 0.02102 | 0.0 | 5.42 Comm | 0.015861 | 0.015861 | 0.015861 | 0.0 | 4.09 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.18 Other | | 0.04633 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 1367612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367612 -516.95229 -516.95229 -525.74198 -700.55576 181.77016 -1058.4403 -516.95229 0 1367700 -516.95614 -516.95614 -4.5690162 -1.5670958 -7.4278025 -4.7121504 -516.95614 0 1367800 -516.95616 -516.95616 -1.3428791 -0.54519394 -3.4909585 0.0075152344 -516.95616 0 1367900 -516.95616 -516.95616 0.0047515531 -0.20424266 0.096864884 0.12163244 -516.95616 0 1368000 -516.95616 -516.95616 -0.0016103323 -0.0038575366 0.001302478 -0.0022759384 -516.95616 0 1368009 -516.95616 -516.95616 -0.00095754057 -0.0010144487 -0.0007911661 -0.0010670069 -516.95616 0 Loop time of 0.197537 on 1 procs for 397 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 = -516.952286135 -516.956157961 -516.956157961 Force two-norm initial, final = 1.05334 2.09153e-06 Force max component initial, final = 0.839743 8.46516e-07 Final line search alpha, max atom move = 1 8.46516e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14852 | 0.14852 | 0.14852 | 0.0 | 75.19 Neigh | 0.01798 | 0.01798 | 0.01798 | 0.0 | 9.10 Comm | 0.0085163 | 0.0085163 | 0.0085163 | 0.0 | 4.31 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.03 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.16 Other | | 0.02215 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9397 Ave neighs/atom = 81.0086 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 : 1368009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368009 -517.02064 -517.02064 -419.59043 -750.75178 254.85967 -762.87919 -517.02064 0 1368100 -517.0225 -517.0225 1.0639206 -8.0525877 7.2500779 3.9942717 -517.0225 0 1368200 -517.02251 -517.02251 -0.020574015 -0.019858644 0.12171712 -0.16358052 -517.02251 0 1368300 -517.02251 -517.02251 0.069476142 0.098309403 0.14231178 -0.032192756 -517.02251 0 1368400 -517.02251 -517.02251 -7.6577918e-06 0.00026551777 0.00031775019 -0.00060624133 -517.02251 0 1368500 -517.02251 -517.02251 -1.4204533e-08 -2.0199354e-07 -1.2645375e-07 2.8583369e-07 -517.02251 0 1368551 -517.02251 -517.02251 1.2477955e-08 2.3857229e-08 5.1764095e-09 8.4002257e-09 -517.02251 0 Loop time of 0.26363 on 1 procs for 542 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.020643848 -517.022506254 -517.022506254 Force two-norm initial, final = 0.893115 2.84136e-11 Force max component initial, final = 0.605054 1.89217e-11 Final line search alpha, max atom move = 1 1.89217e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20532 | 0.20532 | 0.20532 | 0.0 | 77.88 Neigh | 0.016578 | 0.016578 | 0.016578 | 0.0 | 6.29 Comm | 0.01061 | 0.01061 | 0.01061 | 0.0 | 4.02 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.17 Other | | 0.03059 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9397 Ave neighs/atom = 81.0086 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 : 1368551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368551 -517.05198 -517.05198 -200.35597 -632.64276 411.63168 -380.05682 -517.05198 0 1368600 -517.05242 -517.05242 36.951372 13.770309 5.4938417 91.589964 -517.05242 0 1368700 -517.05244 -517.05244 0.53155675 0.2412721 0.16658211 1.186816 -517.05244 0 1368800 -517.05244 -517.05244 0.030633088 0.0031266554 0.061258309 0.027514299 -517.05244 0 1368900 -517.05244 -517.05244 0.010304578 -0.0077418322 0.015664107 0.022991458 -517.05244 0 1369000 -517.05244 -517.05244 -1.3080911e-06 -1.9252865e-05 7.3465459e-06 7.9820459e-06 -517.05244 0 1369060 -517.05244 -517.05244 -6.5972522e-07 -9.3330696e-07 -1.1140676e-07 -9.3446196e-07 -517.05244 0 Loop time of 0.248835 on 1 procs for 509 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.051981555 -517.052441734 -517.052441734 Force two-norm initial, final = 0.675338 1.07279e-09 Force max component initial, final = 0.501641 7.40955e-10 Final line search alpha, max atom move = 1 7.40955e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20229 | 0.20229 | 0.20229 | 0.0 | 81.30 Neigh | 0.00945 | 0.00945 | 0.00945 | 0.0 | 3.80 Comm | 0.0091634 | 0.0091634 | 0.0091634 | 0.0 | 3.68 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.16 Other | | 0.02747 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9397 Ave neighs/atom = 81.0086 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 : 1369060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369060 -517.03951 -517.03951 -96.895969 -676.03853 457.19318 -71.842558 -517.03951 0 1369100 -517.03963 -517.03963 -0.30620983 0.11386871 -0.35693492 -0.67556327 -517.03963 0 1369200 -517.03963 -517.03963 -0.041439382 -0.028839393 -0.012601888 -0.082876864 -517.03963 0 1369300 -517.03963 -517.03963 -0.0043776498 -0.0033072089 -0.0019659919 -0.0078597487 -517.03963 0 1369310 -517.03963 -517.03963 -0.0067522637 -0.0053733094 0.0049204631 -0.019803945 -517.03963 0 Loop time of 0.11995 on 1 procs for 250 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.039506674 -517.039633835 -517.039633835 Force two-norm initial, final = 0.64959 1.90184e-05 Force max component initial, final = 0.535993 1.57008e-05 Final line search alpha, max atom move = 1 1.57008e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10089 | 0.10089 | 0.10089 | 0.0 | 84.11 Neigh | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.97 Comm | 0.0041721 | 0.0041721 | 0.0041721 | 0.0 | 3.48 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.03 Modify | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.16 Other | | 0.01349 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1369310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369310 -517.10066 -517.10066 -266.15534 -126.02868 -112.04143 -560.3959 -517.10066 0 1369400 -517.10161 -517.10161 -10.043919 -19.583853 5.2225887 -15.770492 -517.10161 0 1369500 -517.10162 -517.10162 1.0191832 -0.37136527 3.3455349 0.08337994 -517.10162 0 1369600 -517.10162 -517.10162 -1.6632702 -0.42945575 -2.5631109 -1.9972438 -517.10162 0 1369700 -517.10162 -517.10162 -0.083921605 0.02585045 -0.10258916 -0.1750261 -517.10162 0 1369800 -517.10162 -517.10162 -0.00040305403 -0.0017700283 -0.00022565817 0.00078652436 -517.10162 0 1369900 -517.10162 -517.10162 -1.5759271e-05 -3.1399908e-05 -5.0575435e-06 -1.0820363e-05 -517.10162 0 1370000 -517.10162 -517.10162 -3.5386769e-07 -3.4326995e-07 -3.7679342e-07 -3.4153971e-07 -517.10162 0 1370100 -517.10162 -517.10162 -4.2154041e-08 -2.8604452e-08 -6.2571931e-08 -3.528574e-08 -517.10162 0 1370109 -517.10162 -517.10162 -1.3705717e-09 -3.5137034e-09 1.7687924e-09 -2.366804e-09 -517.10162 0 Loop time of 0.411875 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.100658941 -517.101622689 -517.101622689 Force two-norm initial, final = 0.48566 7.34743e-12 Force max component initial, final = 0.444284 2.78526e-12 Final line search alpha, max atom move = 1 2.78526e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33085 | 0.33085 | 0.33085 | 0.0 | 80.33 Neigh | 0.018674 | 0.018674 | 0.018674 | 0.0 | 4.53 Comm | 0.015441 | 0.015441 | 0.015441 | 0.0 | 3.75 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.16 Other | | 0.04612 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1370109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370109 -517.05499 -517.05499 143.51306 -431.67921 542.71482 319.50358 -517.05499 0 1370200 -517.05545 -517.05545 12.629476 10.484205 4.5314394 22.872783 -517.05545 0 1370300 -517.05546 -517.05546 0.51743504 -0.82407168 1.8356937 0.54068307 -517.05546 0 1370400 -517.05546 -517.05546 0.36544583 -0.16678672 0.39861685 0.86450737 -517.05546 0 1370500 -517.05546 -517.05546 -0.027620201 -0.13013696 0.10127399 -0.053997629 -517.05546 0 1370567 -517.05546 -517.05546 0.025264254 -0.02061144 0.043435961 0.052968241 -517.05546 0 Loop time of 0.218639 on 1 procs for 458 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 = -517.054986481 -517.055457074 -517.055457074 Force two-norm initial, final = 0.6126 5.70247e-05 Force max component initial, final = 0.430204 4.19871e-05 Final line search alpha, max atom move = 1 4.19871e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17439 | 0.17439 | 0.17439 | 0.0 | 79.76 Neigh | 0.0090771 | 0.0090771 | 0.0090771 | 0.0 | 4.15 Comm | 0.0086584 | 0.0086584 | 0.0086584 | 0.0 | 3.96 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.18 Other | | 0.02605 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1370567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370567 -516.98107 -516.98107 277.22044 -368.862 517.54141 682.98191 -516.98107 0 1370600 -516.98243 -516.98243 58.43632 74.349787 58.807229 42.151943 -516.98243 0 1370700 -516.98253 -516.98253 -1.1328123 -0.79483917 -1.5083827 -1.0952151 -516.98253 0 1370800 -516.98254 -516.98254 1.3276831 2.7378964 -0.72808465 1.9732375 -516.98254 0 1370900 -516.98254 -516.98254 -0.086011199 -0.142731 -0.067913328 -0.047389266 -516.98254 0 1371000 -516.98254 -516.98254 0.0024784576 0.011321968 -0.0030962245 -0.00079037014 -516.98254 0 1371100 -516.98254 -516.98254 4.8174454e-06 1.5495342e-05 -1.216633e-05 1.1123323e-05 -516.98254 0 1371200 -516.98254 -516.98254 -5.7276782e-08 -1.38507e-07 6.1151755e-08 -9.4475097e-08 -516.98254 0 1371300 -516.98254 -516.98254 -2.0540329e-09 -1.2347819e-09 -5.4566341e-09 5.2931726e-10 -516.98254 0 1371337 -516.98254 -516.98254 -1.8292363e-10 3.7365507e-09 6.5730653e-10 -4.9426281e-09 -516.98254 0 Loop time of 0.354305 on 1 procs for 770 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 = -516.981071732 -516.982535579 -516.982535579 Force two-norm initial, final = 0.758529 8.18544e-12 Force max component initial, final = 0.541438 3.91819e-12 Final line search alpha, max atom move = 1 3.91819e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28409 | 0.28409 | 0.28409 | 0.0 | 80.18 Neigh | 0.010543 | 0.010543 | 0.010543 | 0.0 | 2.98 Comm | 0.01453 | 0.01453 | 0.01453 | 0.0 | 4.10 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.17 Other | | 0.04443 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9395 ave 9395 max 9395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9395 Ave neighs/atom = 80.9914 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 : 1371337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371337 -516.89231 -516.89231 447.93372 -178.60819 532.14089 990.26847 -516.89231 0 1371400 -516.89526 -516.89526 -0.13658881 -13.591453 2.6278026 10.553884 -516.89526 0 1371500 -516.89531 -516.89531 -1.9143132 -14.669866 0.75957415 8.1673526 -516.89531 0 1371600 -516.89531 -516.89531 -0.19750811 -0.21754699 -0.44089802 0.065920678 -516.89531 0 1371700 -516.89531 -516.89531 0.083635649 -0.46441693 -0.3626743 1.0779982 -516.89531 0 1371800 -516.89531 -516.89531 -0.0084471998 0.0037039276 -0.0162798 -0.012765727 -516.89531 0 1371900 -516.89531 -516.89531 -0.006724261 -0.0019740161 -0.010094946 -0.0081038207 -516.89531 0 1372000 -516.89531 -516.89531 -4.7079713e-05 9.4603391e-05 -0.00031525223 7.9409696e-05 -516.89531 0 1372100 -516.89531 -516.89531 9.5777125e-07 -1.9225162e-06 5.7337337e-06 -9.3790376e-07 -516.89531 0 1372176 -516.89531 -516.89531 1.6842191e-09 -5.2489522e-09 8.4500755e-09 1.8515338e-09 -516.89531 0 Loop time of 0.405704 on 1 procs for 839 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.892312258 -516.895312529 -516.895312529 Force two-norm initial, final = 0.933985 1.4895e-11 Force max component initial, final = 0.785177 6.70098e-12 Final line search alpha, max atom move = 1 6.70098e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31659 | 0.31659 | 0.31659 | 0.0 | 78.04 Neigh | 0.020568 | 0.020568 | 0.020568 | 0.0 | 5.07 Comm | 0.017016 | 0.017016 | 0.017016 | 0.0 | 4.19 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.18 Other | | 0.05068 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372176 -516.80303 -516.80303 669.93106 144.95062 579.92639 1284.9162 -516.80303 0 1372200 -516.80781 -516.80781 131.2456 359.74513 26.255355 7.7363009 -516.80781 0 1372300 -516.80843 -516.80843 -61.776243 4.0103581 -113.10259 -76.236497 -516.80843 0 1372400 -516.80845 -516.80845 -1.5723579 -2.2905621 0.56646408 -2.9929758 -516.80845 0 1372500 -516.80845 -516.80845 0.16792076 0.50954633 -0.55206325 0.5462792 -516.80845 0 1372600 -516.80845 -516.80845 -0.022712401 0.0071825362 -0.12791103 0.052591288 -516.80845 0 1372700 -516.80845 -516.80845 0.01447275 0.011700809 0.018702286 0.013015155 -516.80845 0 1372800 -516.80845 -516.80845 -0.00029133596 0.00096186641 -0.0005274398 -0.0013084345 -516.80845 0 1372900 -516.80845 -516.80845 2.2396184e-06 -6.0006932e-05 -3.076594e-05 9.7491727e-05 -516.80845 0 1373000 -516.80845 -516.80845 -2.0610578e-09 -5.1720931e-09 1.4859294e-08 -1.5870374e-08 -516.80845 0 1373023 -516.80845 -516.80845 2.2700946e-09 1.1739016e-09 -2.174856e-09 7.8112381e-09 -516.80845 0 Loop time of 0.408377 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.803029437 -516.808448686 -516.808448686 Force two-norm initial, final = 1.16706 9.60008e-12 Force max component initial, final = 1.0191 6.19584e-12 Final line search alpha, max atom move = 1 6.19584e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31768 | 0.31768 | 0.31768 | 0.0 | 77.79 Neigh | 0.021761 | 0.021761 | 0.021761 | 0.0 | 5.33 Comm | 0.01745 | 0.01745 | 0.01745 | 0.0 | 4.27 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.04 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.18 Other | | 0.0506 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1373023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373023 -516.73122 -516.73122 844.13567 527.26761 493.45026 1511.6891 -516.73122 0 1373100 -516.73954 -516.73954 -20.621381 -48.80179 55.150162 -68.212514 -516.73954 0 1373200 -516.73977 -516.73977 0.86761513 -6.9463426 3.0920326 6.4571555 -516.73977 0 1373300 -516.73977 -516.73977 0.6906639 -0.90532519 1.2333766 1.7439403 -516.73977 0 1373400 -516.73977 -516.73977 0.91431736 0.54775137 1.4427058 0.75249495 -516.73977 0 1373500 -516.73977 -516.73977 -0.0040990136 0.0024061304 -0.016918376 0.002215205 -516.73977 0 1373600 -516.73977 -516.73977 0.0048194556 0.0065471646 0.0025407321 0.0053704701 -516.73977 0 1373700 -516.73977 -516.73977 -0.0012950809 -0.0010078811 -0.0018401599 -0.0010372018 -516.73977 0 1373800 -516.73977 -516.73977 -2.497426e-06 -6.489228e-06 1.149671e-06 -2.1527211e-06 -516.73977 0 1373900 -516.73977 -516.73977 -2.6123596e-08 8.1223528e-08 1.1486063e-08 -1.7108038e-07 -516.73977 0 1373967 -516.73977 -516.73977 1.6818082e-08 1.398565e-08 1.4977137e-08 2.1491458e-08 -516.73977 0 Loop time of 0.44801 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.731224919 -516.739768225 -516.739768225 Force two-norm initial, final = 1.3809 3.89417e-11 Force max component initial, final = 1.19951 1.70563e-11 Final line search alpha, max atom move = 1 1.70563e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34726 | 0.34726 | 0.34726 | 0.0 | 77.51 Neigh | 0.025867 | 0.025867 | 0.025867 | 0.0 | 5.77 Comm | 0.018997 | 0.018997 | 0.018997 | 0.0 | 4.24 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.18 Other | | 0.05495 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 1373967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373967 -516.69516 -516.69516 866.27194 798.08031 315.47887 1485.2567 -516.69516 0 1374000 -516.7031 -516.7031 -359.52551 -248.42091 -482.32886 -347.82675 -516.7031 0 1374100 -516.70382 -516.70382 -15.30344 -25.270525 -6.6562353 -13.983558 -516.70382 0 1374200 -516.70383 -516.70383 -1.4786352 -0.41849113 -0.60873997 -3.4086744 -516.70383 0 1374300 -516.70383 -516.70383 -0.20004084 -1.4689302 -0.35939037 1.2281981 -516.70383 0 1374400 -516.70383 -516.70383 -0.012817975 -0.014255909 0.005982171 -0.030180187 -516.70383 0 1374469 -516.70383 -516.70383 -0.0021996205 -0.0011585331 -0.0025941836 -0.0028461447 -516.70383 0 Loop time of 0.251468 on 1 procs for 502 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.695162175 -516.703832092 -516.703832092 Force two-norm initial, final = 1.41134 3.22906e-06 Force max component initial, final = 1.17931 2.26032e-06 Final line search alpha, max atom move = 1 2.26032e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18692 | 0.18692 | 0.18692 | 0.0 | 74.33 Neigh | 0.024234 | 0.024234 | 0.024234 | 0.0 | 9.64 Comm | 0.010793 | 0.010793 | 0.010793 | 0.0 | 4.29 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.16 Other | | 0.02905 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 1374469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374469 -516.687 -516.687 506.21635 514.80148 147.90923 855.93834 -516.687 0 1374500 -516.6896 -516.6896 -8.4461291 15.809664 -9.2604972 -31.887554 -516.6896 0 1374600 -516.68994 -516.68994 -0.45527351 -1.9680981 0.76947385 -0.16719625 -516.68994 0 1374700 -516.68995 -516.68995 0.7713182 2.463168 -0.85502829 0.70581488 -516.68995 0 1374800 -516.68995 -516.68995 -0.7556223 -1.5408741 -0.89271033 0.16671752 -516.68995 0 1374900 -516.68995 -516.68995 0.49787254 1.1304815 0.39808012 -0.034944025 -516.68995 0 1375000 -516.68995 -516.68995 0.13774883 0.041068488 0.27041589 0.10176211 -516.68995 0 1375100 -516.68995 -516.68995 0.098831659 0.16460028 0.038353069 0.093541633 -516.68995 0 1375200 -516.68995 -516.68995 -0.01029175 -0.036414457 0.0074562047 -0.0019169977 -516.68995 0 1375300 -516.68995 -516.68995 -0.0012921134 -0.00012950597 -0.001415358 -0.0023314763 -516.68995 0 1375400 -516.68995 -516.68995 -1.3846972e-07 2.7512422e-07 -7.0502973e-07 1.449633e-08 -516.68995 0 1375461 -516.68995 -516.68995 2.7247337e-08 3.1442106e-07 -3.31762e-07 9.9082951e-08 -516.68995 0 Loop time of 0.447972 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.686996732 -516.689950733 -516.689950733 Force two-norm initial, final = 0.829495 3.92542e-10 Force max component initial, final = 0.680087 2.63727e-10 Final line search alpha, max atom move = 1 2.63727e-10 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35802 | 0.35802 | 0.35802 | 0.0 | 79.92 Neigh | 0.015677 | 0.015677 | 0.015677 | 0.0 | 3.50 Comm | 0.01815 | 0.01815 | 0.01815 | 0.0 | 4.05 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.19 Other | | 0.05511 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 1375461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375461 -516.68745 -516.68745 106.9221 101.08203 23.062067 196.62221 -516.68745 0 1375500 -516.68758 -516.68758 -16.672111 -39.307165 -16.238851 5.5296817 -516.68758 0 1375600 -516.68759 -516.68759 0.39735532 -0.41328387 0.73662587 0.86872396 -516.68759 0 1375700 -516.68759 -516.68759 0.0062683987 0.011683805 -0.0043323315 0.011453723 -516.68759 0 1375779 -516.68759 -516.68759 -0.0019612729 0.0019883076 -0.0072390169 -0.00063310932 -516.68759 0 Loop time of 0.145769 on 1 procs for 318 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 = -516.687454365 -516.687586658 -516.687586658 Force two-norm initial, final = 0.181688 6.41299e-06 Force max component initial, final = 0.156291 5.75472e-06 Final line search alpha, max atom move = 1 5.75472e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1165 | 0.1165 | 0.1165 | 0.0 | 79.92 Neigh | 0.0056822 | 0.0056822 | 0.0056822 | 0.0 | 3.90 Comm | 0.0057571 | 0.0057571 | 0.0057571 | 0.0 | 3.95 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.19 Other | | 0.01751 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1375779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375779 -516.6938 -516.6938 -270.88401 -316.85643 -82.291933 -413.50365 -516.6938 0 1375800 -516.69453 -516.69453 11.202539 1.1307177 1.7279864 30.748914 -516.69453 0 1375900 -516.69463 -516.69463 -0.060395025 -0.64038735 0.25679297 0.2024093 -516.69463 0 1376000 -516.69463 -516.69463 0.38247501 0.16344794 -0.74970778 1.7336849 -516.69463 0 1376100 -516.69463 -516.69463 -0.14096395 -0.03236332 -0.008031816 -0.38249672 -516.69463 0 1376200 -516.69463 -516.69463 -0.15225495 -0.19916711 -0.14178572 -0.11581203 -516.69463 0 1376300 -516.69463 -516.69463 -0.0020183325 -0.0027634786 -0.001293011 -0.001998508 -516.69463 0 1376400 -516.69463 -516.69463 -1.44022e-05 -1.4526021e-05 -6.1914518e-05 3.3233939e-05 -516.69463 0 1376433 -516.69463 -516.69463 -2.280539e-05 -1.6743911e-05 -4.0184755e-05 -1.1487503e-05 -516.69463 0 Loop time of 0.310854 on 1 procs for 654 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.693804006 -516.69463305 -516.69463305 Force two-norm initial, final = 0.435392 3.58879e-08 Force max component initial, final = 0.328713 3.1937e-08 Final line search alpha, max atom move = 1 3.1937e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24207 | 0.24207 | 0.24207 | 0.0 | 77.87 Neigh | 0.017666 | 0.017666 | 0.017666 | 0.0 | 5.68 Comm | 0.012886 | 0.012886 | 0.012886 | 0.0 | 4.15 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.19 Other | | 0.03753 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9412 Ave neighs/atom = 81.1379 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 : 1376433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376433 -516.71123 -516.71123 -613.05813 -653.12818 -249.14347 -936.90273 -516.71123 0 1376500 -516.71529 -516.71529 10.909754 -1.9827422 0.37559501 34.336409 -516.71529 0 1376600 -516.71541 -516.71541 -0.9070086 -1.8752314 -0.51257708 -0.33321728 -516.71541 0 1376700 -516.71541 -516.71541 0.47781391 0.58651344 0.56023654 0.28669176 -516.71541 0 1376800 -516.71541 -516.71541 0.19558608 -0.054290381 0.35081348 0.29023514 -516.71541 0 1376900 -516.71541 -516.71541 -0.0022271737 0.032743466 -0.03055501 -0.008869977 -516.71541 0 1376913 -516.71541 -516.71541 -0.017203884 -0.049689819 -0.0048279358 0.002906102 -516.71541 0 Loop time of 0.241433 on 1 procs for 480 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 = -516.711229793 -516.715410959 -516.715410959 Force two-norm initial, final = 0.964495 5.19277e-05 Force max component initial, final = 0.744631 3.94836e-05 Final line search alpha, max atom move = 1 3.94836e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17599 | 0.17599 | 0.17599 | 0.0 | 72.89 Neigh | 0.027381 | 0.027381 | 0.027381 | 0.0 | 11.34 Comm | 0.010633 | 0.010633 | 0.010633 | 0.0 | 4.40 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.15 Other | | 0.02699 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1376913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376913 -516.75421 -516.75421 -829.03377 -760.55836 -421.95122 -1304.5917 -516.75421 0 1377000 -516.7622 -516.7622 23.615177 83.867837 -60.739473 47.717167 -516.7622 0 1377100 -516.76228 -516.76228 -0.0010577223 -0.12539117 -0.35075069 0.4729687 -516.76228 0 1377200 -516.76228 -516.76228 3.1937733 -0.92103168 4.1800929 6.3222587 -516.76228 0 1377300 -516.76228 -516.76228 -0.00010546813 0.031298627 0.0024157043 -0.034030735 -516.76228 0 1377400 -516.76228 -516.76228 -5.7211333e-05 0.00066330224 -0.00049902115 -0.0003359151 -516.76228 0 1377462 -516.76228 -516.76228 2.1229939e-05 2.5826823e-05 1.4813324e-05 2.304967e-05 -516.76228 0 Loop time of 0.263898 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 = -516.754211556 -516.762280227 -516.762280227 Force two-norm initial, final = 1.2976 3.8543e-08 Force max component initial, final = 1.03637 2.05098e-08 Final line search alpha, max atom move = 1 2.05098e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20196 | 0.20196 | 0.20196 | 0.0 | 76.53 Neigh | 0.01858 | 0.01858 | 0.01858 | 0.0 | 7.04 Comm | 0.01124 | 0.01124 | 0.01124 | 0.0 | 4.26 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.17 Other | | 0.03161 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377462 -516.82891 -516.82891 -742.21551 -430.70037 -555.29189 -1240.6543 -516.82891 0 1377500 -516.83502 -516.83502 52.644861 44.571869 276.8523 -163.48958 -516.83502 0 1377600 -516.83545 -516.83545 50.331857 133.99457 -18.885486 35.886491 -516.83545 0 1377700 -516.83547 -516.83547 0.68551354 0.32363965 -0.28134255 2.0142435 -516.83547 0 1377800 -516.83547 -516.83547 0.094385303 0.15736555 -0.028921784 0.15471214 -516.83547 0 1377900 -516.83547 -516.83547 0.013851611 -0.034059001 -0.011331325 0.08694516 -516.83547 0 1378000 -516.83547 -516.83547 0.0035508321 0.0026968446 0.0034919545 0.0044636972 -516.83547 0 1378100 -516.83547 -516.83547 8.9577706e-05 -0.00033072967 0.00024296767 0.00035649512 -516.83547 0 1378164 -516.83547 -516.83547 -2.6875406e-05 -6.6015514e-05 -5.9338293e-05 4.4727588e-05 -516.83547 0 Loop time of 0.323987 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.828911829 -516.835465462 -516.835465462 Force two-norm initial, final = 1.18211 1.22477e-07 Force max component initial, final = 0.984955 5.23871e-08 Final line search alpha, max atom move = 1 5.23871e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25266 | 0.25266 | 0.25266 | 0.0 | 77.99 Neigh | 0.017992 | 0.017992 | 0.017992 | 0.0 | 5.55 Comm | 0.013489 | 0.013489 | 0.013489 | 0.0 | 4.16 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.16 Other | | 0.03921 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 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 : 1378164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378164 -516.91473 -516.91473 -529.69604 -43.781373 -548.1517 -997.15506 -516.91473 0 1378200 -516.91839 -516.91839 -29.776108 -19.069931 -20.838317 -49.420076 -516.91839 0 1378300 -516.91866 -516.91866 2.4903994 1.4946394 1.96244 4.0141189 -516.91866 0 1378400 -516.91866 -516.91866 1.0179399 2.664443 -0.29574293 0.68511959 -516.91866 0 1378500 -516.91866 -516.91866 0.19356719 -0.291056 -0.014849866 0.88660745 -516.91866 0 1378600 -516.91866 -516.91866 -0.23175054 -0.44769383 -0.22584781 -0.021709991 -516.91866 0 1378700 -516.91866 -516.91866 0.0020224178 0.0011212815 0.0025157498 0.0024302221 -516.91866 0 1378800 -516.91866 -516.91866 8.7419144e-06 -0.00010510861 0.00019609036 -6.4756007e-05 -516.91866 0 1378900 -516.91866 -516.91866 -1.8191405e-07 -9.3644889e-07 -3.5340263e-07 7.4410935e-07 -516.91866 0 1378921 -516.91866 -516.91866 2.1144859e-06 5.1893332e-06 8.8741363e-10 1.1532371e-06 -516.91866 0 Loop time of 0.357525 on 1 procs for 757 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 = -516.914728858 -516.918659994 -516.918659994 Force two-norm initial, final = 0.943548 4.2258e-09 Force max component initial, final = 0.791216 4.11582e-09 Final line search alpha, max atom move = 1 4.11582e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27794 | 0.27794 | 0.27794 | 0.0 | 77.74 Neigh | 0.020662 | 0.020662 | 0.020662 | 0.0 | 5.78 Comm | 0.01503 | 0.01503 | 0.01503 | 0.0 | 4.20 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.17 Other | | 0.04315 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378921 -516.99411 -516.99411 -338.7038 235.70289 -515.77553 -736.03876 -516.99411 0 1379000 -516.99613 -516.99613 -12.197504 -7.6471741 -24.57377 -4.3715692 -516.99613 0 1379036 -516.99618 -516.99618 4.0321954 12.728393 -1.4964825 0.86467597 -516.99618 0 Loop time of 0.0846288 on 1 procs for 115 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.99411013 -516.996181213 -516.996181213 Force two-norm initial, final = 0.763587 0.0102445 Force max component initial, final = 0.583811 0.0100919 Final line search alpha, max atom move = 6.10352e-05 6.1596e-07 Iterations, force evaluations = 115 257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051576 | 0.051576 | 0.051576 | 0.0 | 60.94 Neigh | 0.020555 | 0.020555 | 0.020555 | 0.0 | 24.29 Comm | 0.0042787 | 0.0042787 | 0.0042787 | 0.0 | 5.06 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.12 Other | | 0.008096 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9473 ave 9473 max 9473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9473 Ave neighs/atom = 81.6638 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 : 1379036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379036 -517.05362 -517.05362 -218.97136 374.30832 -538.09539 -493.127 -517.05362 0 1379100 -517.05454 -517.05454 1.4991629 8.5121559 4.6602093 -8.6748765 -517.05454 0 1379200 -517.05458 -517.05458 -1.0507475 -0.9570912 -0.85622806 -1.3389233 -517.05458 0 1379300 -517.05458 -517.05458 0.306629 1.9524592 -0.95138319 -0.081189053 -517.05458 0 1379400 -517.05458 -517.05458 0.49052919 -0.11491372 -1.4208038 3.0073051 -517.05458 0 1379500 -517.05458 -517.05458 -0.010990321 -0.13467292 0.0086454958 0.093056457 -517.05458 0 1379600 -517.05458 -517.05458 8.3083002e-05 0.00011364673 0.0002777896 -0.00014218733 -517.05458 0 1379700 -517.05458 -517.05458 7.4010465e-05 0.00014757973 4.7164348e-05 2.7287311e-05 -517.05458 0 1379800 -517.05458 -517.05458 -1.0172534e-09 2.9769247e-08 -4.0877216e-08 8.0562091e-09 -517.05458 0 1379876 -517.05458 -517.05458 1.4719658e-08 3.3911628e-08 1.0685023e-08 -4.3767802e-10 -517.05458 0 Loop time of 0.424858 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.053616092 -517.054579372 -517.054579372 Force two-norm initial, final = 0.664103 2.86883e-11 Force max component initial, final = 0.426708 2.6882e-11 Final line search alpha, max atom move = 1 2.6882e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34021 | 0.34021 | 0.34021 | 0.0 | 80.08 Neigh | 0.020489 | 0.020489 | 0.020489 | 0.0 | 4.82 Comm | 0.016007 | 0.016007 | 0.016007 | 0.0 | 3.77 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.16 Other | | 0.04734 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 1379876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379876 -517.08214 -517.08214 -107.02969 453.27678 -556.5215 -217.84437 -517.08214 0 1379900 -517.08239 -517.08239 1.9216522 7.7149384 -4.7226395 2.7726578 -517.08239 0 1380000 -517.08241 -517.08241 4.1004589 1.6115905 10.764065 -0.074278717 -517.08241 0 1380100 -517.08241 -517.08241 -0.017803543 -0.032131495 -0.020136507 -0.0011426262 -517.08241 0 1380200 -517.08241 -517.08241 -0.0079018428 -0.017250501 -0.0082452878 0.0017902603 -517.08241 0 1380300 -517.08241 -517.08241 -7.3962005e-07 2.3074776e-06 8.2271048e-06 -1.2753443e-05 -517.08241 0 1380400 -517.08241 -517.08241 2.3067947e-08 4.9430151e-08 7.3251515e-08 -5.3477826e-08 -517.08241 0 1380500 -517.08241 -517.08241 1.5346646e-09 5.4341021e-09 1.819167e-09 -2.6492753e-09 -517.08241 0 1380529 -517.08241 -517.08241 4.2602126e-10 2.5012609e-09 7.5556744e-10 -1.9787646e-09 -517.08241 0 Loop time of 0.302324 on 1 procs for 653 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 = -517.082142097 -517.08240773 -517.08240773 Force two-norm initial, final = 0.597689 3.81629e-12 Force max component initial, final = 0.441257 1.9826e-12 Final line search alpha, max atom move = 1 1.9826e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25415 | 0.25415 | 0.25415 | 0.0 | 84.07 Neigh | 0.002403 | 0.002403 | 0.002403 | 0.0 | 0.79 Comm | 0.010694 | 0.010694 | 0.010694 | 0.0 | 3.54 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.04 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.18 Other | | 0.03442 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 1380529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380529 -517.06853 -517.06853 110.73688 684.63578 -514.71052 162.28539 -517.06853 0 1380600 -517.06876 -517.06876 2.3432383 19.126897 -2.0072434 -10.089939 -517.06876 0 1380700 -517.06876 -517.06876 -0.10579151 -0.26564517 -0.64771636 0.59598699 -517.06876 0 1380800 -517.06876 -517.06876 -0.15754312 0.15603691 -0.63493887 0.0062725837 -517.06876 0 1380900 -517.06876 -517.06876 -0.003097748 -0.019117409 0.0011084147 0.0087157499 -517.06876 0 1380938 -517.06876 -517.06876 -0.097993171 -0.10709007 -0.074356468 -0.11253297 -517.06876 0 Loop time of 0.195295 on 1 procs for 409 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 = -517.06853409 -517.068757638 -517.068757638 Force two-norm initial, final = 0.692528 0.00013669 Force max component initial, final = 0.542801 8.92215e-05 Final line search alpha, max atom move = 1 8.92215e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16296 | 0.16296 | 0.16296 | 0.0 | 83.44 Neigh | 0.002857 | 0.002857 | 0.002857 | 0.0 | 1.46 Comm | 0.006953 | 0.006953 | 0.006953 | 0.0 | 3.56 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.04 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.17 Other | | 0.02213 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 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 : 1380938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380938 -517.01257 -517.01257 324.29625 794.17249 -373.67178 552.38803 -517.01257 0 1381000 -517.01374 -517.01374 -17.091058 2.6290866 -64.448879 10.546619 -517.01374 0 1381100 -517.01378 -517.01378 6.1615619 6.8854819 -1.1447261 12.74393 -517.01378 0 1381200 -517.01378 -517.01378 -0.59568696 1.185739 -2.5793792 -0.39342071 -517.01378 0 1381300 -517.01378 -517.01378 -0.25504191 -0.5388675 0.030845729 -0.25710397 -517.01378 0 1381400 -517.01378 -517.01378 -0.0005809368 0.0066009633 -0.0020073043 -0.0063364694 -517.01378 0 1381500 -517.01378 -517.01378 -2.1295418e-06 -2.3196734e-05 -1.0977873e-06 1.7905896e-05 -517.01378 0 1381600 -517.01378 -517.01378 -2.0528695e-08 2.9099069e-08 5.753956e-09 -9.643911e-08 -517.01378 0 1381658 -517.01378 -517.01378 -1.5082027e-09 2.9033274e-08 -4.3517998e-09 -2.9206082e-08 -517.01378 0 Loop time of 0.353971 on 1 procs for 720 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 = -517.012574149 -517.013781563 -517.013781563 Force two-norm initial, final = 0.83568 3.34853e-11 Force max component initial, final = 0.629686 2.31578e-11 Final line search alpha, max atom move = 1 2.31578e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28258 | 0.28258 | 0.28258 | 0.0 | 79.83 Neigh | 0.014639 | 0.014639 | 0.014639 | 0.0 | 4.14 Comm | 0.014033 | 0.014033 | 0.014033 | 0.0 | 3.96 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.16 Other | | 0.04203 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 Neighbor list builds = 51 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 : 1381658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381658 -516.9227 -516.9227 434.08193 734.45515 -300.02402 867.81465 -516.9227 0 1381700 -516.92546 -516.92546 -16.157487 -11.853889 -32.104737 -4.5138361 -516.92546 0 1381800 -516.9256 -516.9256 -2.0539245 -2.1152465 -8.6236623 4.5771354 -516.9256 0 1381900 -516.9256 -516.9256 0.1097396 -0.12234949 0.18318127 0.26838702 -516.9256 0 1382000 -516.9256 -516.9256 -0.12768045 -0.19635754 0.033522451 -0.22020626 -516.9256 0 1382100 -516.9256 -516.9256 -0.010229057 0.019910847 -0.027557648 -0.02304037 -516.9256 0 1382200 -516.9256 -516.9256 -0.00078459296 0.00022503682 -0.00185344 -0.00072537574 -516.9256 0 1382300 -516.9256 -516.9256 -0.0021104769 -0.0039242631 0.0036464188 -0.0060535863 -516.9256 0 1382400 -516.9256 -516.9256 5.9961041e-05 0.00023832952 0.0001745807 -0.00023302709 -516.9256 0 1382500 -516.9256 -516.9256 -4.840963e-09 -4.4066342e-09 3.046655e-09 -1.316291e-08 -516.9256 0 1382517 -516.9256 -516.9256 -2.2260546e-09 3.3327848e-08 2.8044991e-09 -4.2810511e-08 -516.9256 0 Loop time of 0.407791 on 1 procs for 859 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.922704272 -516.925600373 -516.925600373 Force two-norm initial, final = 0.96171 4.53247e-11 Force max component initial, final = 0.688212 3.39511e-11 Final line search alpha, max atom move = 1 3.39511e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32935 | 0.32935 | 0.32935 | 0.0 | 80.77 Neigh | 0.013322 | 0.013322 | 0.013322 | 0.0 | 3.27 Comm | 0.015893 | 0.015893 | 0.015893 | 0.0 | 3.90 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.04 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.16 Other | | 0.04841 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1382517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382517 -516.81452 -516.81452 422.55797 467.70009 -275.70265 1075.6765 -516.81452 0 1382600 -516.81917 -516.81917 -11.719789 -57.455637 -25.852177 48.148448 -516.81917 0 1382700 -516.81919 -516.81919 -0.70651053 -1.8064052 2.810474 -3.1236005 -516.81919 0 1382800 -516.81919 -516.81919 0.090787534 -0.081364529 -0.30103158 0.65475871 -516.81919 0 1382900 -516.81919 -516.81919 0.030012861 0.05132729 0.22369888 -0.18498759 -516.81919 0 1382953 -516.81919 -516.81919 -0.00076337039 0.00075255773 -0.0019135339 -0.001129135 -516.81919 0 Loop time of 0.223986 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.814523585 -516.8191939 -516.8191939 Force two-norm initial, final = 0.999958 2.86788e-06 Force max component initial, final = 0.853303 1.51877e-06 Final line search alpha, max atom move = 1 1.51877e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17092 | 0.17092 | 0.17092 | 0.0 | 76.31 Neigh | 0.017644 | 0.017644 | 0.017644 | 0.0 | 7.88 Comm | 0.009382 | 0.009382 | 0.009382 | 0.0 | 4.19 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.16 Other | | 0.02563 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382953 -516.7075 -516.7075 392.40143 135.63617 -178.81445 1220.3826 -516.7075 0 1383000 -516.71359 -516.71359 -69.749135 21.403664 -86.388621 -144.26245 -516.71359 0 1383100 -516.71393 -516.71393 -3.6461724 -18.831995 7.6576576 0.2358203 -516.71393 0 1383200 -516.71393 -516.71393 5.0942787 5.8599655 3.3454987 6.0773719 -516.71393 0 1383300 -516.71393 -516.71393 -0.093683195 -0.16099209 -0.10866501 -0.011392482 -516.71393 0 1383400 -516.71393 -516.71393 -0.022579496 -0.077804292 0.011416022 -0.0013502179 -516.71393 0 1383500 -516.71393 -516.71393 -0.00045376909 0.00013241163 -0.001865621 0.00037190207 -516.71393 0 1383600 -516.71393 -516.71393 -0.00081576697 -0.00042339014 -0.0012278103 -0.00079610042 -516.71393 0 1383700 -516.71393 -516.71393 -2.9560275e-06 5.274256e-05 7.5436182e-05 -0.00013704682 -516.71393 0 1383800 -516.71393 -516.71393 1.3200034e-08 1.1879543e-08 2.7856288e-08 -1.3572839e-10 -516.71393 0 1383832 -516.71393 -516.71393 2.4822568e-09 -1.1428632e-08 6.5727803e-09 1.2302622e-08 -516.71393 0 Loop time of 0.422978 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 = -516.707498629 -516.713933218 -516.713933218 Force two-norm initial, final = 1.04083 1.58601e-11 Force max component initial, final = 0.968424 9.76223e-12 Final line search alpha, max atom move = 1 9.76223e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33126 | 0.33126 | 0.33126 | 0.0 | 78.32 Neigh | 0.024867 | 0.024867 | 0.024867 | 0.0 | 5.88 Comm | 0.017065 | 0.017065 | 0.017065 | 0.0 | 4.03 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.17 Other | | 0.04891 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1383832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383832 -516.61596 -516.61596 279.67681 -361.25237 -49.012175 1249.295 -516.61596 0 1383900 -516.62331 -516.62331 5.8070647 15.4289 -6.5661786 8.5584724 -516.62331 0 1384000 -516.62353 -516.62353 0.5117298 1.0288984 -0.10152102 0.60781198 -516.62353 0 1384100 -516.62353 -516.62353 -0.34959941 -0.43078455 0.84384012 -1.4618538 -516.62353 0 1384200 -516.62353 -516.62353 0.031358035 -0.23550419 -0.51262576 0.84220405 -516.62353 0 1384300 -516.62353 -516.62353 -0.49813891 -1.8873235 1.5071054 -1.1141987 -516.62353 0 1384400 -516.62353 -516.62353 -0.0007296102 -0.0069549226 0.00091404544 0.0038520465 -516.62353 0 1384500 -516.62353 -516.62353 -0.0002225388 -0.0012138224 0.0018138902 -0.0012676842 -516.62353 0 1384503 -516.62353 -516.62353 0.00013225462 0.00019649225 0.00019240137 7.8702343e-06 -516.62353 0 Loop time of 0.335025 on 1 procs for 671 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 = -516.61596065 -516.62353317 -516.62353317 Force two-norm initial, final = 1.09172 6.78208e-07 Force max component initial, final = 0.99175 1.56063e-07 Final line search alpha, max atom move = 1 1.56063e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25674 | 0.25674 | 0.25674 | 0.0 | 76.63 Neigh | 0.02625 | 0.02625 | 0.02625 | 0.0 | 7.84 Comm | 0.01383 | 0.01383 | 0.01383 | 0.0 | 4.13 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.03 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.16 Other | | 0.03755 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 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 : 1384503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384503 -516.55107 -516.55107 148.19596 -739.94662 -6.205197 1190.7397 -516.55107 0 1384600 -516.55815 -516.55815 -35.674837 33.337086 -102.27943 -38.082163 -516.55815 0 1384700 -516.55832 -516.55832 0.37044571 -1.31288 1.6224081 0.80180895 -516.55832 0 1384800 -516.55833 -516.55833 3.6166575 3.5928051 4.1143268 3.1428406 -516.55833 0 1384900 -516.55833 -516.55833 0.00019065667 0.00092137001 -7.7756082e-05 -0.00027164392 -516.55833 0 1385000 -516.55833 -516.55833 3.3510469e-06 7.183934e-06 -3.5580619e-05 3.8449826e-05 -516.55833 0 1385069 -516.55833 -516.55833 -1.033325e-06 -1.7293515e-07 -1.6406231e-06 -1.2864166e-06 -516.55833 0 Loop time of 0.284258 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 = -516.551073742 -516.558325388 -516.558325388 Force two-norm initial, final = 1.16325 1.71848e-09 Force max component initial, final = 0.945642 1.30328e-09 Final line search alpha, max atom move = 1 1.30328e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21938 | 0.21938 | 0.21938 | 0.0 | 77.17 Neigh | 0.02137 | 0.02137 | 0.02137 | 0.0 | 7.52 Comm | 0.011466 | 0.011466 | 0.011466 | 0.0 | 4.03 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.15 Other | | 0.03154 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1385069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385069 -516.51274 -516.51274 10.295918 -1004.6924 -49.218205 1084.7983 -516.51274 0 1385100 -516.51803 -516.51803 -181.85434 -84.588419 -360.0512 -100.92341 -516.51803 0 1385200 -516.51877 -516.51877 -14.39103 -2.1278404 -38.837309 -2.2079405 -516.51877 0 1385300 -516.51878 -516.51878 12.644992 22.162698 19.824656 -4.0523796 -516.51878 0 1385400 -516.51878 -516.51878 0.45480588 -0.83775257 0.50820778 1.6939624 -516.51878 0 1385500 -516.51878 -516.51878 -0.00065988846 -0.016303843 0.010855465 0.0034687123 -516.51878 0 1385582 -516.51878 -516.51878 0.00028873656 0.00030424737 0.0014714008 -0.00090943853 -516.51878 0 Loop time of 0.271068 on 1 procs for 513 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 = -516.512736213 -516.518776722 -516.518776722 Force two-norm initial, final = 1.21085 1.43203e-06 Force max component initial, final = 0.861812 1.16919e-06 Final line search alpha, max atom move = 1 1.16919e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20976 | 0.20976 | 0.20976 | 0.0 | 77.38 Neigh | 0.021023 | 0.021023 | 0.021023 | 0.0 | 7.76 Comm | 0.010517 | 0.010517 | 0.010517 | 0.0 | 3.88 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.03 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.16 Other | | 0.02925 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385582 -516.49947 -516.49947 7.9177788 -935.08882 -90.743924 1049.5861 -516.49947 0 1385600 -516.50385 -516.50385 -170.01787 -263.0657 -501.06559 254.07768 -516.50385 0 1385700 -516.50475 -516.50475 -21.054054 -12.821777 -32.409478 -17.930906 -516.50475 0 1385800 -516.50478 -516.50478 1.9991565 -0.89862343 0.11650933 6.7795837 -516.50478 0 1385900 -516.50478 -516.50478 0.64077736 -1.0348696 1.6901405 1.2670611 -516.50478 0 1386000 -516.50478 -516.50478 0.24324959 0.3211324 0.15569938 0.252917 -516.50478 0 1386100 -516.50478 -516.50478 -0.39794677 -0.25151575 -0.69779793 -0.24452663 -516.50478 0 1386200 -516.50478 -516.50478 -0.0023489917 -0.0052863581 -0.0019536433 0.00019302614 -516.50478 0 1386300 -516.50478 -516.50478 -0.0026029246 -0.003707495 0.00059279506 -0.004694074 -516.50478 0 1386400 -516.50478 -516.50478 2.0510478e-05 0.00016815749 6.056713e-05 -0.00016719319 -516.50478 0 1386500 -516.50478 -516.50478 2.2640607e-08 2.4656883e-08 2.3217133e-08 2.0047806e-08 -516.50478 0 1386533 -516.50478 -516.50478 2.226545e-09 1.3040966e-09 2.286445e-09 3.0890934e-09 -516.50478 0 Loop time of 0.48086 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 = -516.499466313 -516.504777881 -516.504777881 Force two-norm initial, final = 1.15164 1.28293e-11 Force max component initial, final = 0.834078 2.45425e-12 Final line search alpha, max atom move = 1 2.45425e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38633 | 0.38633 | 0.38633 | 0.0 | 80.34 Neigh | 0.023684 | 0.023684 | 0.023684 | 0.0 | 4.93 Comm | 0.017917 | 0.017917 | 0.017917 | 0.0 | 3.73 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.16 Other | | 0.05202 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1386533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386533 -516.51456 -516.51456 -51.37721 -695.18862 -186.22266 727.27965 -516.51456 0 1386600 -516.51662 -516.51662 -10.00486 -6.167176 -12.781704 -11.0657 -516.51662 0 1386700 -516.51669 -516.51669 -1.7667407 -8.9525129 0.0012742808 3.6510166 -516.51669 0 1386800 -516.51669 -516.51669 -0.35822694 -0.27050261 -0.28977166 -0.51440656 -516.51669 0 1386877 -516.51669 -516.51669 0.19043154 0.14517195 0.11097667 0.315146 -516.51669 0 Loop time of 0.186557 on 1 procs for 344 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 = -516.514563991 -516.516691281 -516.516691281 Force two-norm initial, final = 0.834698 0.000349418 Force max component initial, final = 0.578109 0.000250451 Final line search alpha, max atom move = 1 0.000250451 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14349 | 0.14349 | 0.14349 | 0.0 | 76.91 Neigh | 0.014495 | 0.014495 | 0.014495 | 0.0 | 7.77 Comm | 0.0077052 | 0.0077052 | 0.0077052 | 0.0 | 4.13 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.15 Other | | 0.02054 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1386877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386877 -516.54218 -516.54218 -193.347 -664.44568 -258.55222 342.95691 -516.54218 0 1386900 -516.54262 -516.54262 -28.942226 -28.860712 -58.615862 0.64989693 -516.54262 0 1387000 -516.54266 -516.54266 0.93423473 2.9483339 1.9005292 -2.0461589 -516.54266 0 1387100 -516.54266 -516.54266 0.21826046 -0.26731744 0.3466904 0.57540841 -516.54266 0 1387200 -516.54266 -516.54266 -0.34893001 -1.0415119 -0.46796884 0.46269077 -516.54266 0 1387300 -516.54266 -516.54266 0.10275899 0.15316688 0.21608204 -0.060971965 -516.54266 0 1387400 -516.54266 -516.54266 -0.0032614241 -0.0042896484 -0.0034848116 -0.0020098122 -516.54266 0 1387500 -516.54266 -516.54266 -0.0017554812 -0.0015896131 -0.0013153707 -0.00236146 -516.54266 0 1387600 -516.54266 -516.54266 2.3531703e-06 -2.1577535e-06 6.9545265e-06 2.262738e-06 -516.54266 0 1387700 -516.54266 -516.54266 1.088788e-07 1.1502371e-07 6.7734145e-08 1.4387854e-07 -516.54266 0 1387714 -516.54266 -516.54266 1.3823491e-08 -1.1427415e-07 3.2328201e-09 1.525118e-07 -516.54266 0 Loop time of 0.406891 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 = -516.542180299 -516.542655865 -516.542655865 Force two-norm initial, final = 0.635585 1.54161e-10 Force max component initial, final = 0.528211 1.21213e-10 Final line search alpha, max atom move = 1 1.21213e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32947 | 0.32947 | 0.32947 | 0.0 | 80.97 Neigh | 0.012565 | 0.012565 | 0.012565 | 0.0 | 3.09 Comm | 0.015763 | 0.015763 | 0.015763 | 0.0 | 3.87 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.04 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.17 Other | | 0.04826 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1387714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387714 -516.57361 -516.57361 -212.77318 -574.55511 -243.45704 179.69262 -516.57361 0 1387800 -516.57376 -516.57376 -5.3984401 -7.3403089 -7.9608188 -0.89419276 -516.57376 0 1387900 -516.57377 -516.57377 -0.16515284 -0.50722471 -0.17735035 0.18911654 -516.57377 0 1388000 -516.57377 -516.57377 -0.066086452 -0.056498682 0.085927109 -0.22768778 -516.57377 0 1388100 -516.57377 -516.57377 -0.020856737 -0.034120614 -0.0052687588 -0.023180839 -516.57377 0 1388200 -516.57377 -516.57377 -2.1575951e-05 -4.8775078e-05 -3.6408229e-05 2.0455455e-05 -516.57377 0 1388272 -516.57377 -516.57377 -7.2532581e-07 -9.1177164e-07 -8.2755842e-07 -4.3664737e-07 -516.57377 0 Loop time of 0.272655 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.573607704 -516.573765872 -516.573765872 Force two-norm initial, final = 0.518683 1.06342e-09 Force max component initial, final = 0.456721 7.24835e-10 Final line search alpha, max atom move = 1 7.24835e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22214 | 0.22214 | 0.22214 | 0.0 | 81.47 Neigh | 0.0067539 | 0.0067539 | 0.0067539 | 0.0 | 2.48 Comm | 0.010506 | 0.010506 | 0.010506 | 0.0 | 3.85 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.17 Other | | 0.03271 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1388272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388272 -516.60462 -516.60462 -220.92112 -497.71872 -211.06181 46.017167 -516.60462 0 1388300 -516.60466 -516.60466 -0.66340321 -0.46842509 -0.79725951 -0.72452504 -516.60466 0 1388400 -516.60466 -516.60466 0.10388313 -0.41375106 0.69608187 0.029318588 -516.60466 0 1388500 -516.60466 -516.60466 0.046517643 0.056279543 0.085021004 -0.0017476192 -516.60466 0 1388600 -516.60466 -516.60466 0.0050597153 0.0078598977 0.022480735 -0.015161486 -516.60466 0 1388700 -516.60466 -516.60466 -1.0270581e-06 2.1520049e-05 7.2866168e-06 -3.188784e-05 -516.60466 0 1388800 -516.60466 -516.60466 -3.3177025e-08 -7.8523541e-08 1.9364844e-08 -4.0372379e-08 -516.60466 0 1388845 -516.60466 -516.60466 -2.118716e-08 -8.565993e-09 -2.6710857e-08 -2.8284629e-08 -516.60466 0 Loop time of 0.263519 on 1 procs for 573 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 = -516.604616365 -516.604658573 -516.604658573 Force two-norm initial, final = 0.431599 4.05402e-11 Force max component initial, final = 0.395604 2.24778e-11 Final line search alpha, max atom move = 1 2.24778e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21909 | 0.21909 | 0.21909 | 0.0 | 83.14 Neigh | 0.0017056 | 0.0017056 | 0.0017056 | 0.0 | 0.65 Comm | 0.009892 | 0.009892 | 0.009892 | 0.0 | 3.75 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.04 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.18 Other | | 0.03225 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1388845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388845 -516.62969 -516.62969 -257.82223 -468.4764 -187.69548 -117.2948 -516.62969 0 1388900 -516.62974 -516.62974 -6.2324069 -12.578742 -1.5767702 -4.5417088 -516.62974 0 1389000 -516.62974 -516.62974 0.052412321 0.21841877 -0.3605851 0.29940329 -516.62974 0 1389100 -516.62974 -516.62974 0.0028837692 0.090927631 -0.027520849 -0.054755475 -516.62974 0 1389200 -516.62974 -516.62974 0.003099864 0.004975114 -5.1496233e-05 0.0043759741 -516.62974 0 1389300 -516.62974 -516.62974 -0.00010118869 -0.00027898903 5.1011991e-05 -7.5589023e-05 -516.62974 0 1389389 -516.62974 -516.62974 4.8517642e-08 -5.1073361e-07 -2.3344042e-08 6.7963058e-07 -516.62974 0 Loop time of 0.263589 on 1 procs for 544 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.629687836 -516.629742394 -516.629742394 Force two-norm initial, final = 0.412495 6.77918e-10 Force max component initial, final = 0.372319 5.40052e-10 Final line search alpha, max atom move = 1 5.40052e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21751 | 0.21751 | 0.21751 | 0.0 | 82.52 Neigh | 0.0030882 | 0.0030882 | 0.0030882 | 0.0 | 1.17 Comm | 0.010042 | 0.010042 | 0.010042 | 0.0 | 3.81 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.03 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.16 Other | | 0.03244 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389389 -516.64518 -516.64518 -182.32559 -324.41209 -125.8277 -96.73698 -516.64518 0 1389400 -516.6452 -516.6452 -18.173902 19.766174 -43.976191 -30.311689 -516.6452 0 1389500 -516.64521 -516.64521 0.86214872 4.55351 -2.0999572 0.13289341 -516.64521 0 1389600 -516.64521 -516.64521 0.13956565 0.32722164 -0.45339701 0.54487234 -516.64521 0 1389662 -516.64521 -516.64521 -0.11351272 -0.09304268 0.067777682 -0.31527317 -516.64521 0 Loop time of 0.145348 on 1 procs for 273 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 = -516.645176213 -516.645208576 -516.645208576 Force two-norm initial, final = 0.287732 0.000278304 Force max component initial, final = 0.257789 0.000250502 Final line search alpha, max atom move = 1 0.000250502 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11931 | 0.11931 | 0.11931 | 0.0 | 82.08 Neigh | 0.0021603 | 0.0021603 | 0.0021603 | 0.0 | 1.49 Comm | 0.0053885 | 0.0053885 | 0.0053885 | 0.0 | 3.71 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.04 Modify | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.18 Other | | 0.01818 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1389662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389662 -516.65152 -516.65152 -67.917099 -128.75885 -50.650598 -24.341854 -516.65152 0 1389700 -516.65152 -516.65152 0.52177808 -0.25264865 1.3016673 0.51631557 -516.65152 0 1389800 -516.65152 -516.65152 0.6135679 0.57982891 0.55578816 0.70508663 -516.65152 0 1389900 -516.65152 -516.65152 0.014978994 0.037397936 0.0046052212 0.0029338244 -516.65152 0 1390000 -516.65152 -516.65152 0.01863681 0.039640173 0.023459983 -0.0071897258 -516.65152 0 1390100 -516.65152 -516.65152 7.1068928e-06 -3.2829276e-05 0.00012742939 -7.3279436e-05 -516.65152 0 1390200 -516.65152 -516.65152 2.6916552e-08 6.8889422e-07 -1.2129811e-06 6.0483651e-07 -516.65152 0 1390236 -516.65152 -516.65152 -2.1842327e-08 -1.953608e-08 -1.7923471e-08 -2.8067431e-08 -516.65152 0 Loop time of 0.259715 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.651515596 -516.651518665 -516.651518665 Force two-norm initial, final = 0.111718 3.60189e-11 Force max component initial, final = 0.102306 2.23003e-11 Final line search alpha, max atom move = 1 2.23003e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21747 | 0.21747 | 0.21747 | 0.0 | 83.73 Neigh | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.26 Comm | 0.0094955 | 0.0094955 | 0.0094955 | 0.0 | 3.66 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.03 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.17 Other | | 0.03154 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1390236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390236 -516.64939 -516.64939 20.886713 41.255709 16.607549 4.7968823 -516.64939 0 1390300 -516.64939 -516.64939 -0.0020152938 -0.01062071 0.0025103071 0.0020645214 -516.64939 0 1390400 -516.64939 -516.64939 -0.0044741855 -0.001923231 -0.0027491118 -0.0087502139 -516.64939 0 1390460 -516.64939 -516.64939 -2.5395198e-05 -2.2381323e-05 5.0758396e-05 -0.00010456267 -516.64939 0 Loop time of 0.102105 on 1 procs for 224 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.649387023 -516.649387262 -516.649387262 Force two-norm initial, final = 0.0355474 9.58234e-08 Force max component initial, final = 0.0327789 8.30793e-08 Final line search alpha, max atom move = 1 8.30793e-08 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085039 | 0.085039 | 0.085039 | 0.0 | 83.29 Neigh | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.46 Comm | 0.0038962 | 0.0038962 | 0.0038962 | 0.0 | 3.82 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.22 Other | | 0.01246 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1390460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390460 -516.63854 -516.63854 125.17948 228.45911 88.685586 58.39373 -516.63854 0 1390500 -516.63856 -516.63856 0.63297382 -0.05607124 -6.3207832 8.2757759 -516.63856 0 1390600 -516.63856 -516.63856 -0.10293372 -0.012640044 -0.10951392 -0.1866472 -516.63856 0 1390692 -516.63856 -516.63856 -0.066656799 -0.076389178 -0.048143697 -0.075437522 -516.63856 0 Loop time of 0.102578 on 1 procs for 232 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 = -516.63854461 -516.638557763 -516.638557763 Force two-norm initial, final = 0.200532 9.40908e-05 Force max component initial, final = 0.18152 6.06941e-05 Final line search alpha, max atom move = 1 6.06941e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085872 | 0.085872 | 0.085872 | 0.0 | 83.71 Neigh | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.47 Comm | 0.0037928 | 0.0037928 | 0.0037928 | 0.0 | 3.70 Output | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.02 Modify | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.20 Other | | 0.0122 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1390692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390692 -516.61804 -516.61804 236.73802 416.34942 162.7738 131.09083 -516.61804 0 1390700 -516.61808 -516.61808 -2.793621 -13.357417 17.305652 -12.329099 -516.61808 0 1390800 -516.61809 -516.61809 -0.48873625 -2.1914329 0.61505864 0.11016554 -516.61809 0 1390900 -516.61809 -516.61809 -0.00037115114 -0.0039818105 -0.00075293514 0.0036212922 -516.61809 0 1391000 -516.61809 -516.61809 0.00037387028 0.00055266127 9.2687543e-06 0.0005596808 -516.61809 0 1391100 -516.61809 -516.61809 4.2933435e-06 -2.3920892e-06 2.4275236e-06 1.2844596e-05 -516.61809 0 1391200 -516.61809 -516.61809 -3.2626908e-08 2.5599514e-08 -2.9288701e-08 -9.4191538e-08 -516.61809 0 1391300 -516.61809 -516.61809 4.858386e-09 5.6351356e-09 8.8773327e-10 8.0522892e-09 -516.61809 0 1391324 -516.61809 -516.61809 -3.6197165e-09 -8.0802888e-09 2.308091e-09 -5.0869518e-09 -516.61809 0 Loop time of 0.285515 on 1 procs for 632 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 = -516.618035084 -516.61809356 -516.61809356 Force two-norm initial, final = 0.371255 8.09633e-12 Force max component initial, final = 0.330828 6.42055e-12 Final line search alpha, max atom move = 1 6.42055e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23805 | 0.23805 | 0.23805 | 0.0 | 83.38 Neigh | 0.0014763 | 0.0014763 | 0.0014763 | 0.0 | 0.52 Comm | 0.010798 | 0.010798 | 0.010798 | 0.0 | 3.78 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.04 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.17 Other | | 0.0346 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391324 -516.58927 -516.58927 237.1757 478.9099 198.95948 33.657721 -516.58927 0 1391400 -516.5893 -516.5893 -1.2882954 -1.6707304 0.46916984 -2.6633255 -516.5893 0 1391500 -516.5893 -516.5893 0.11317514 0.14221459 0.39284166 -0.19553082 -516.5893 0 1391600 -516.5893 -516.5893 -0.012645982 0.10646133 0.016916196 -0.16131547 -516.5893 0 1391700 -516.5893 -516.5893 -0.0030533491 0.034525807 -0.058737384 0.015051529 -516.5893 0 1391800 -516.5893 -516.5893 -0.00022546869 -0.00021208769 -0.00026236897 -0.0002019494 -516.5893 0 1391861 -516.5893 -516.5893 1.9791156e-08 3.465599e-08 1.0319656e-07 -7.8479081e-08 -516.5893 0 Loop time of 0.242975 on 1 procs for 537 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.589273956 -516.589303707 -516.589303707 Force two-norm initial, final = 0.413005 8.09916e-10 Force max component initial, final = 0.380586 1.84412e-10 Final line search alpha, max atom move = 1 1.84412e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20305 | 0.20305 | 0.20305 | 0.0 | 83.57 Neigh | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.41 Comm | 0.0090055 | 0.0090055 | 0.0090055 | 0.0 | 3.71 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.04 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.19 Other | | 0.02939 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1391861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391861 -516.55756 -516.55756 218.88666 534.80373 228.50544 -106.6492 -516.55756 0 1391900 -516.55764 -516.55764 2.1266579 -8.7146627 7.4847798 7.6098565 -516.55764 0 1392000 -516.55764 -516.55764 -0.094832987 -0.052489982 -0.14401837 -0.08799061 -516.55764 0 1392100 -516.55764 -516.55764 -0.069969069 -0.047456642 -0.1223596 -0.040090966 -516.55764 0 1392200 -516.55764 -516.55764 -0.012943953 -0.023616915 0.003359409 -0.018574354 -516.55764 0 1392300 -516.55764 -516.55764 0.00017229789 0.00019841746 0.0001501857 0.00016829051 -516.55764 0 1392400 -516.55764 -516.55764 2.2290027e-08 -4.799554e-07 4.7072701e-07 7.6098464e-08 -516.55764 0 1392495 -516.55764 -516.55764 1.8946568e-08 1.9323366e-08 4.3923789e-08 -6.4074506e-09 -516.55764 0 Loop time of 0.293703 on 1 procs for 634 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 = -516.557559477 -516.557643327 -516.557643327 Force two-norm initial, final = 0.471058 4.32451e-11 Force max component initial, final = 0.425058 3.49131e-11 Final line search alpha, max atom move = 1 3.49131e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24293 | 0.24293 | 0.24293 | 0.0 | 82.71 Neigh | 0.0035732 | 0.0035732 | 0.0035732 | 0.0 | 1.22 Comm | 0.011031 | 0.011031 | 0.011031 | 0.0 | 3.76 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.18 Other | | 0.03557 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392495 -516.52817 -516.52817 226.83148 634.34054 263.28981 -217.13591 -516.52817 0 1392500 -516.52829 -516.52829 44.353462 11.757813 379.3145 -258.01192 -516.52829 0 1392600 -516.52841 -516.52841 2.9464424 3.2683707 2.135009 3.4359474 -516.52841 0 1392700 -516.52841 -516.52841 0.17012583 0.1259157 0.35336549 0.031096301 -516.52841 0 1392800 -516.52841 -516.52841 0.013236094 -0.017974478 0.036539297 0.021143464 -516.52841 0 1392900 -516.52841 -516.52841 -0.010183828 0.00042590144 -0.013938861 -0.017038525 -516.52841 0 1393000 -516.52841 -516.52841 -0.00036862295 -0.0015179809 0.00023512251 0.00017698958 -516.52841 0 1393100 -516.52841 -516.52841 -1.2455473e-05 2.2710611e-06 -1.9995151e-05 -1.9642329e-05 -516.52841 0 1393143 -516.52841 -516.52841 6.5693418e-07 5.4882783e-07 8.573573e-07 5.6461742e-07 -516.52841 0 Loop time of 0.323272 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 = -516.528167518 -516.528408077 -516.528408077 Force two-norm initial, final = 0.575723 1.22895e-09 Force max component initial, final = 0.504221 6.81535e-10 Final line search alpha, max atom move = 1 6.81535e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26525 | 0.26525 | 0.26525 | 0.0 | 82.05 Neigh | 0.0084441 | 0.0084441 | 0.0084441 | 0.0 | 2.61 Comm | 0.011924 | 0.011924 | 0.011924 | 0.0 | 3.69 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.17 Other | | 0.03702 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393143 -516.50719 -516.50719 177.43887 711.99444 249.44875 -429.12659 -516.50719 0 1393200 -516.50804 -516.50804 -10.321975 7.452607 -31.99928 -6.4192514 -516.50804 0 1393300 -516.50808 -516.50808 -0.4342631 0.27889283 0.54600042 -2.1276825 -516.50808 0 1393400 -516.50808 -516.50808 0.52789333 0.9777547 0.22835953 0.37756575 -516.50808 0 1393500 -516.50808 -516.50808 0.74843088 0.82914451 1.3251223 0.091025798 -516.50808 0 1393600 -516.50808 -516.50808 -0.0031455008 0.0092034434 -0.0055590096 -0.013080936 -516.50808 0 1393700 -516.50808 -516.50808 0.003168073 -0.00088455684 0.011724737 -0.0013359609 -516.50808 0 1393800 -516.50808 -516.50808 0.00038715528 -2.4045688e-05 -0.00033054908 0.0015160606 -516.50808 0 1393900 -516.50808 -516.50808 -1.6782155e-07 4.0709845e-08 -1.9804423e-07 -3.4613027e-07 -516.50808 0 1394000 -516.50808 -516.50808 8.5340978e-09 8.8623993e-09 7.2281577e-10 1.6017078e-08 -516.50808 0 1394061 -516.50808 -516.50808 -2.164151e-09 -2.2460786e-09 -7.4491375e-09 3.2027632e-09 -516.50808 0 Loop time of 0.453347 on 1 procs for 918 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.507193518 -516.508081883 -516.508081883 Force two-norm initial, final = 0.699119 7.44828e-12 Force max component initial, final = 0.565998 5.92157e-12 Final line search alpha, max atom move = 1 5.92157e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37218 | 0.37218 | 0.37218 | 0.0 | 82.10 Neigh | 0.013153 | 0.013153 | 0.013153 | 0.0 | 2.90 Comm | 0.016556 | 0.016556 | 0.016556 | 0.0 | 3.65 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.16 Other | | 0.05058 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1394061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394061 -516.50504 -516.50504 56.162436 767.58108 174.5103 -773.60407 -516.50504 0 1394100 -516.50792 -516.50792 -25.663141 58.913895 -288.04756 152.14424 -516.50792 0 1394200 -516.50829 -516.50829 -25.079101 -5.2134999 -33.719138 -36.304664 -516.50829 0 1394300 -516.50829 -516.50829 -0.53785324 -3.2775247 -2.6239083 4.2878733 -516.50829 0 1394400 -516.50829 -516.50829 -0.026284538 -0.15097429 0.021779564 0.050341113 -516.50829 0 1394500 -516.50829 -516.50829 -0.0098152546 -0.066243066 0.021542437 0.015254866 -516.50829 0 1394600 -516.50829 -516.50829 -0.0003002679 -0.00021841187 -0.00035259724 -0.00032979458 -516.50829 0 1394700 -516.50829 -516.50829 -1.6478798e-05 -1.1407713e-05 -2.234363e-05 -1.5685053e-05 -516.50829 0 1394800 -516.50829 -516.50829 -4.6980289e-08 8.7155912e-08 -2.1394538e-07 -1.4151395e-08 -516.50829 0 1394835 -516.50829 -516.50829 -6.0086985e-09 -7.0198414e-09 -4.8018862e-09 -6.2043678e-09 -516.50829 0 Loop time of 0.39129 on 1 procs for 774 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.505037315 -516.50829208 -516.50829208 Force two-norm initial, final = 0.899504 1.00968e-11 Force max component initial, final = 0.614976 5.57799e-12 Final line search alpha, max atom move = 1 5.57799e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31288 | 0.31288 | 0.31288 | 0.0 | 79.96 Neigh | 0.020653 | 0.020653 | 0.020653 | 0.0 | 5.28 Comm | 0.01459 | 0.01459 | 0.01459 | 0.0 | 3.73 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.15 Other | | 0.04245 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394835 -516.53053 -516.53053 46.345484 1028.7519 88.082998 -977.79844 -516.53053 0 1394900 -516.53571 -516.53571 -28.687055 21.321515 -45.336044 -62.046635 -516.53571 0 1395000 -516.53586 -516.53586 -0.21136629 -0.78488039 1.3623585 -1.211577 -516.53586 0 1395100 -516.53586 -516.53586 1.7228029 1.321915 2.4548055 1.3916883 -516.53586 0 1395196 -516.53586 -516.53586 0.086684714 0.14725089 0.11604114 -0.0032378895 -516.53586 0 Loop time of 0.191944 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 = -516.530525523 -516.535861642 -516.535861642 Force two-norm initial, final = 1.1577 0.000149193 Force max component initial, final = 0.817631 0.00011696 Final line search alpha, max atom move = 1 0.00011696 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14268 | 0.14268 | 0.14268 | 0.0 | 74.33 Neigh | 0.019742 | 0.019742 | 0.019742 | 0.0 | 10.29 Comm | 0.0080893 | 0.0080893 | 0.0080893 | 0.0 | 4.21 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.16 Other | | 0.02109 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395196 -516.58188 -516.58188 -60.388599 883.62891 49.470805 -1114.2655 -516.58188 0 1395200 -516.58499 -516.58499 821.77407 1084.5676 38.752551 1342.0021 -516.58499 0 1395300 -516.58882 -516.58882 -9.9539851 -9.6497539 -11.532063 -8.6801385 -516.58882 0 1395400 -516.5889 -516.5889 2.3757417 1.5773112 2.9155861 2.6343278 -516.5889 0 1395500 -516.5889 -516.5889 -0.33788376 -0.11034876 0.15075082 -1.0540533 -516.5889 0 1395600 -516.5889 -516.5889 0.29493537 0.73058126 -0.039025322 0.19325016 -516.5889 0 1395700 -516.5889 -516.5889 0.0086675693 0.0029927174 0.004781731 0.01822826 -516.5889 0 1395738 -516.5889 -516.5889 0.0012085995 0.0044027368 -0.00060625677 -0.00017068137 -516.5889 0 Loop time of 0.264672 on 1 procs for 542 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.581880846 -516.588900483 -516.588900483 Force two-norm initial, final = 1.16671 1.41907e-05 Force max component initial, final = 0.885353 3.49588e-06 Final line search alpha, max atom move = 1 3.49588e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20493 | 0.20493 | 0.20493 | 0.0 | 77.43 Neigh | 0.018551 | 0.018551 | 0.018551 | 0.0 | 7.01 Comm | 0.010665 | 0.010665 | 0.010665 | 0.0 | 4.03 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.04 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.17 Other | | 0.02998 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 1395738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395738 -516.66156 -516.66156 -281.90148 503.1863 -4.2146887 -1344.676 -516.66156 0 1395800 -516.67083 -516.67083 -9.7755614 92.171169 -6.9769628 -114.52089 -516.67083 0 1395900 -516.67134 -516.67134 0.58287136 -2.4459369 -3.143807 7.338358 -516.67134 0 1396000 -516.67138 -516.67138 1.8315748 1.1859754 6.5505421 -2.2417931 -516.67138 0 1396100 -516.67138 -516.67138 -0.3117129 -0.14623925 -0.47362708 -0.31527237 -516.67138 0 1396200 -516.67138 -516.67138 0.047462846 0.073208229 0.019335522 0.049844787 -516.67138 0 1396300 -516.67138 -516.67138 0.00098625971 -0.0049422498 0.0025235855 0.0053774434 -516.67138 0 1396400 -516.67138 -516.67138 0.00013070442 0.00024763159 0.00013273925 1.1742423e-05 -516.67138 0 1396500 -516.67138 -516.67138 -2.1036149e-05 -1.9204501e-05 -1.5364809e-05 -2.8539138e-05 -516.67138 0 1396600 -516.67138 -516.67138 3.8477457e-09 8.5921327e-09 1.130538e-08 -8.3542758e-09 -516.67138 0 1396609 -516.67138 -516.67138 1.7257587e-09 2.0935425e-09 7.0059695e-10 2.3831366e-09 -516.67138 0 Loop time of 0.427491 on 1 procs for 871 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.661561193 -516.671377512 -516.671377512 Force two-norm initial, final = 1.193 5.09697e-12 Force max component initial, final = 1.06802 1.89309e-12 Final line search alpha, max atom move = 1 1.89309e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33147 | 0.33147 | 0.33147 | 0.0 | 77.54 Neigh | 0.028014 | 0.028014 | 0.028014 | 0.0 | 6.55 Comm | 0.017625 | 0.017625 | 0.017625 | 0.0 | 4.12 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.16 Other | | 0.04959 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 108 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 : 1396609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396609 -516.76929 -516.76929 -401.26033 65.907315 74.600765 -1344.2891 -516.76929 0 1396700 -516.77732 -516.77732 -18.925033 -4.6176844 -28.000097 -24.157318 -516.77732 0 1396800 -516.77742 -516.77742 -0.048998138 -0.27278073 -0.20740913 0.33319544 -516.77742 0 1396900 -516.77742 -516.77742 1.4269348 0.29725653 -0.13694595 4.1204937 -516.77742 0 1397000 -516.77742 -516.77742 -0.018285539 0.053098439 0.024565553 -0.13252061 -516.77742 0 1397100 -516.77742 -516.77742 0.023264197 0.025871898 0.019906385 0.024014308 -516.77742 0 1397200 -516.77742 -516.77742 0.0020105961 0.0044715141 0.0001344936 0.0014257807 -516.77742 0 1397300 -516.77742 -516.77742 0.00010506683 0.00031919379 -3.7170162e-05 3.3176879e-05 -516.77742 0 1397400 -516.77742 -516.77742 -1.3567932e-07 -7.6442513e-07 3.3932006e-07 1.8067111e-08 -516.77742 0 1397498 -516.77742 -516.77742 1.6464597e-09 1.653022e-09 2.7639392e-09 5.2241793e-10 -516.77742 0 Loop time of 0.43551 on 1 procs for 889 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.769294912 -516.777421586 -516.777421586 Force two-norm initial, final = 1.12757 4.29252e-12 Force max component initial, final = 1.06716 2.19305e-12 Final line search alpha, max atom move = 1 2.19305e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34142 | 0.34142 | 0.34142 | 0.0 | 78.39 Neigh | 0.024014 | 0.024014 | 0.024014 | 0.0 | 5.51 Comm | 0.017623 | 0.017623 | 0.017623 | 0.0 | 4.05 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.17 Other | | 0.05161 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1397498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397498 -516.88599 -516.88599 -487.3592 -408.36145 202.68699 -1256.4031 -516.88599 0 1397500 -516.8863 -516.8863 -235.02384 -276.02286 -370.38795 -58.660709 -516.8863 0 1397600 -516.89197 -516.89197 -5.0581179 -2.9272066 -7.0264131 -5.220734 -516.89197 0 1397700 -516.89199 -516.89199 1.2296837 1.283247 1.0443372 1.361467 -516.89199 0 1397800 -516.892 -516.892 -1.1798372 0.65514466 -1.9212287 -2.2734274 -516.892 0 1397900 -516.892 -516.892 0.19190524 0.72616328 0.042744208 -0.19319176 -516.892 0 1398000 -516.892 -516.892 -0.0040644166 -0.0036771473 -0.0041549613 -0.0043611412 -516.892 0 1398038 -516.892 -516.892 0.0010034297 -0.0029564168 -0.0011323776 0.0070990835 -516.892 0 Loop time of 0.261781 on 1 procs for 540 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 = -516.885985211 -516.891995653 -516.891995653 Force two-norm initial, final = 1.11114 6.64602e-06 Force max component initial, final = 0.996957 5.63342e-06 Final line search alpha, max atom move = 1 5.63342e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1984 | 0.1984 | 0.1984 | 0.0 | 75.79 Neigh | 0.022669 | 0.022669 | 0.022669 | 0.0 | 8.66 Comm | 0.010954 | 0.010954 | 0.010954 | 0.0 | 4.18 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.15 Other | | 0.02928 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 1398038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398038 -516.99304 -516.99304 -468.15791 -636.44437 276.83329 -1044.8627 -516.99304 0 1398100 -516.99665 -516.99665 -38.087922 -21.625618 -37.318752 -55.319395 -516.99665 0 1398200 -516.99673 -516.99673 11.107835 9.4585781 2.9483521 20.916574 -516.99673 0 1398300 -516.99674 -516.99674 -0.94893333 0.17058417 1.6734937 -4.6908779 -516.99674 0 1398400 -516.99674 -516.99674 0.39285594 1.017441 0.49583867 -0.33471189 -516.99674 0 1398500 -516.99674 -516.99674 0.57538668 0.17205711 1.0072116 0.54689132 -516.99674 0 1398600 -516.99674 -516.99674 0.23066855 0.018869679 0.36777725 0.30535871 -516.99674 0 1398700 -516.99674 -516.99674 0.18040007 0.26661 0.16779324 0.10679696 -516.99674 0 1398800 -516.99674 -516.99674 0.057332133 0.25442504 -0.0037703459 -0.078658299 -516.99674 0 1398822 -516.99674 -516.99674 0.00940075 -0.088832208 0.054374585 0.062659873 -516.99674 0 Loop time of 0.385377 on 1 procs for 784 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.993039747 -516.996735786 -516.996735786 Force two-norm initial, final = 1.0315 9.8072e-05 Force max component initial, final = 0.828801 7.0457e-05 Final line search alpha, max atom move = 1 7.0457e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29476 | 0.29476 | 0.29476 | 0.0 | 76.49 Neigh | 0.030172 | 0.030172 | 0.030172 | 0.0 | 7.83 Comm | 0.015978 | 0.015978 | 0.015978 | 0.0 | 4.15 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.17 Other | | 0.04371 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9397 Ave neighs/atom = 81.0086 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398822 -517.07092 -517.07092 -438.19301 -828.88388 314.7678 -800.46296 -517.07092 0 1398900 -517.07295 -517.07295 -17.029641 -3.4775489 -4.9634817 -42.647891 -517.07295 0 1399000 -517.07297 -517.07297 -3.9605064 -3.6684596 -3.9443819 -4.2686776 -517.07297 0 1399100 -517.07297 -517.07297 0.054180571 0.083165941 0.012697886 0.066677885 -517.07297 0 1399200 -517.07297 -517.07297 -0.0041864259 -0.0064345905 -0.0097307575 0.0036060704 -517.07297 0 1399300 -517.07297 -517.07297 -3.6442304e-06 6.0496496e-05 2.7448529e-05 -9.8877716e-05 -517.07297 0 1399400 -517.07297 -517.07297 6.1727431e-06 3.8259005e-06 4.5411542e-06 1.0151175e-05 -517.07297 0 1399500 -517.07297 -517.07297 -3.0273918e-08 -8.0551352e-08 -1.8876993e-07 1.7849953e-07 -517.07297 0 1399570 -517.07297 -517.07297 7.7502637e-09 -6.1303536e-09 1.2586054e-08 1.679509e-08 -517.07297 0 Loop time of 0.35218 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.070917508 -517.072971987 -517.072971987 Force two-norm initial, final = 0.96872 2.30117e-11 Force max component initial, final = 0.657299 1.33179e-11 Final line search alpha, max atom move = 1 1.33179e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28335 | 0.28335 | 0.28335 | 0.0 | 80.46 Neigh | 0.013147 | 0.013147 | 0.013147 | 0.0 | 3.73 Comm | 0.013532 | 0.013532 | 0.013532 | 0.0 | 3.84 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.17 Other | | 0.04144 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9397 Ave neighs/atom = 81.0086 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 : 1399570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399570 -517.1092 -517.1092 -240.62317 -735.76129 443.50082 -429.60905 -517.1092 0 1399600 -517.10976 -517.10976 -6.7102243 -21.346288 -32.584424 33.800039 -517.10976 0 1399700 -517.1098 -517.1098 -0.27010842 -0.014179453 -0.43172984 -0.36441597 -517.1098 0 1399800 -517.1098 -517.1098 -0.16599245 -0.20479413 -0.092628546 -0.20055468 -517.1098 0 1399900 -517.1098 -517.1098 -0.075250614 -0.0060647613 -0.13383124 -0.085855846 -517.1098 0 1400000 -517.1098 -517.1098 -0.00030128026 0.00023085091 -0.0001146688 -0.0010200229 -517.1098 0 1400100 -517.1098 -517.1098 -8.80676e-08 2.1235172e-07 -4.0137344e-07 -7.5181079e-08 -517.1098 0 1400190 -517.1098 -517.1098 1.1358306e-08 6.8218794e-09 9.4042615e-09 1.7848777e-08 -517.1098 0 Loop time of 0.310793 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 = -517.109195454 -517.109800651 -517.109800651 Force two-norm initial, final = 0.768021 2.04885e-11 Force max component initial, final = 0.583313 1.41503e-11 Final line search alpha, max atom move = 1 1.41503e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25249 | 0.25249 | 0.25249 | 0.0 | 81.24 Neigh | 0.011172 | 0.011172 | 0.011172 | 0.0 | 3.59 Comm | 0.011409 | 0.011409 | 0.011409 | 0.0 | 3.67 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.03 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.17 Other | | 0.0351 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 1400190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400190 -517.10132 -517.10132 -38.61677 -611.70529 546.0267 -50.171717 -517.10132 0 1400200 -517.10145 -517.10145 8.610806 23.657832 12.013763 -9.8391771 -517.10145 0 1400300 -517.10145 -517.10145 -0.14168051 -0.1776576 0.064015056 -0.31139897 -517.10145 0 1400400 -517.10145 -517.10145 -0.012789113 -0.05959495 0.02129293 -6.5320149e-05 -517.10145 0 1400450 -517.10145 -517.10145 -0.0035381053 -0.0061293656 -0.0084246588 0.0039397085 -517.10145 0 Loop time of 0.136393 on 1 procs for 260 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.101317782 -517.101446198 -517.101446198 Force two-norm initial, final = 0.651231 1.51944e-05 Force max component initial, final = 0.484901 6.67633e-06 Final line search alpha, max atom move = 1 6.67633e-06 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11469 | 0.11469 | 0.11469 | 0.0 | 84.09 Neigh | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.35 Comm | 0.0047998 | 0.0047998 | 0.0047998 | 0.0 | 3.52 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.03 Modify | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.18 Other | | 0.01614 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1400450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400450 -517.15263 -517.15263 -257.30487 -123.99653 -168.113 -479.80509 -517.15263 0 1400500 -517.1533 -517.1533 26.77854 13.356621 -3.0140302 69.993028 -517.1533 0 1400600 -517.15332 -517.15332 -0.18900077 0.53054801 -0.17328321 -0.92426711 -517.15332 0 1400700 -517.15332 -517.15332 0.052525066 -0.034341374 0.059290601 0.13262597 -517.15332 0 1400800 -517.15332 -517.15332 0.013350047 0.021100571 -0.019489864 0.038439434 -517.15332 0 1400870 -517.15332 -517.15332 -3.8166361e-05 -0.00029256753 -0.00029140712 0.00046947557 -517.15332 0 Loop time of 0.208555 on 1 procs for 420 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.152629901 -517.153319348 -517.153319348 Force two-norm initial, final = 0.432665 5.66765e-07 Force max component initial, final = 0.380336 3.72145e-07 Final line search alpha, max atom move = 1 3.72145e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16609 | 0.16609 | 0.16609 | 0.0 | 79.64 Neigh | 0.011871 | 0.011871 | 0.011871 | 0.0 | 5.69 Comm | 0.0078056 | 0.0078056 | 0.0078056 | 0.0 | 3.74 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.03 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.15 Other | | 0.02243 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1400870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400870 -517.10858 -517.10858 204.87598 -386.34338 624.08193 376.88939 -517.10858 0 1400900 -517.10909 -517.10909 2.4994026 18.518974 -19.15085 8.1300839 -517.10909 0 1401000 -517.10913 -517.10913 -0.26437125 -1.2602664 1.5574232 -1.0902705 -517.10913 0 1401100 -517.10913 -517.10913 -0.34274123 -0.62172537 -0.065033144 -0.34146517 -517.10913 0 1401200 -517.10913 -517.10913 -0.15495802 0.17236852 -0.078934581 -0.55830799 -517.10913 0 1401289 -517.10913 -517.10913 -0.0091717713 -0.015010825 0.01034885 -0.022853339 -517.10913 0 Loop time of 0.200566 on 1 procs for 419 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.108583257 -517.109126108 -517.109126108 Force two-norm initial, final = 0.661769 2.45802e-05 Force max component initial, final = 0.494636 1.81134e-05 Final line search alpha, max atom move = 1 1.81134e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15715 | 0.15715 | 0.15715 | 0.0 | 78.35 Neigh | 0.01108 | 0.01108 | 0.01108 | 0.0 | 5.52 Comm | 0.0081089 | 0.0081089 | 0.0081089 | 0.0 | 4.04 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.18 Other | | 0.02382 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401289 -517.03355 -517.03355 348.02243 -315.01186 611.07058 748.00856 -517.03355 0 1401300 -517.0348 -517.0348 -135.62595 -361.71336 111.03039 -156.19488 -517.0348 0 1401400 -517.03515 -517.03515 -2.4464471 -0.64812376 -1.5147364 -5.1764812 -517.03515 0 1401500 -517.03516 -517.03516 -0.38946166 -0.29049733 -0.98640406 0.10851642 -517.03516 0 1401600 -517.03516 -517.03516 0.11986313 0.04071721 0.11256659 0.20630559 -517.03516 0 1401700 -517.03516 -517.03516 0.0011668418 0.0028635915 -0.00096731132 0.0016042452 -517.03516 0 1401800 -517.03516 -517.03516 2.1385771e-07 6.6214655e-06 -1.0293147e-05 4.3132541e-06 -517.03516 0 1401860 -517.03516 -517.03516 -8.2833754e-06 -1.1859024e-05 -4.2434261e-06 -8.7476756e-06 -517.03516 0 Loop time of 0.263378 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 = -517.033553631 -517.035157078 -517.035157078 Force two-norm initial, final = 0.824856 1.21795e-08 Force max component initial, final = 0.592924 9.40407e-09 Final line search alpha, max atom move = 1 9.40407e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20682 | 0.20682 | 0.20682 | 0.0 | 78.52 Neigh | 0.013336 | 0.013336 | 0.013336 | 0.0 | 5.06 Comm | 0.010926 | 0.010926 | 0.010926 | 0.0 | 4.15 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.17 Other | | 0.03177 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1401860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401860 -516.93983 -516.93983 541.19025 -100.22698 651.89878 1071.8989 -516.93983 0 1401900 -516.94294 -516.94294 -8.2208584 -5.7379597 -6.1185792 -12.806036 -516.94294 0 1402000 -516.94313 -516.94313 -14.594777 -14.962598 -8.1490259 -20.672707 -516.94313 0 1402100 -516.94313 -516.94313 0.65042537 0.33712207 1.1025971 0.51155689 -516.94313 0 1402200 -516.94313 -516.94313 0.17554328 0.14627421 0.31573671 0.064618924 -516.94313 0 1402300 -516.94313 -516.94313 0.0013106247 0.0010779081 -0.0011703811 0.0040243471 -516.94313 0 1402400 -516.94313 -516.94313 0.00032318931 0.00036926789 0.00033058907 0.00026971099 -516.94313 0 1402500 -516.94313 -516.94313 9.1804919e-06 1.1875801e-05 5.3449126e-05 -3.7783451e-05 -516.94313 0 1402600 -516.94313 -516.94313 2.8377926e-07 -1.906649e-05 -2.7339375e-06 2.2651765e-05 -516.94313 0 1402700 -516.94313 -516.94313 -2.9404509e-09 -5.3553096e-09 -3.2863493e-11 -3.4331797e-09 -516.94313 0 1402713 -516.94313 -516.94313 7.1193349e-09 1.2791847e-08 3.6886198e-08 -2.832004e-08 -516.94313 0 Loop time of 0.383374 on 1 procs for 853 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.939833846 -516.94312823 -516.94312823 Force two-norm initial, final = 1.03024 3.86114e-11 Force max component initial, final = 0.849828 2.92488e-11 Final line search alpha, max atom move = 1 2.92488e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30101 | 0.30101 | 0.30101 | 0.0 | 78.52 Neigh | 0.018898 | 0.018898 | 0.018898 | 0.0 | 4.93 Comm | 0.015963 | 0.015963 | 0.015963 | 0.0 | 4.16 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.04 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.18 Other | | 0.04668 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1402713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402713 -516.84245 -516.84245 699.96057 153.94588 620.08668 1325.8491 -516.84245 0 1402800 -516.84785 -516.84785 7.0442345 6.3016093 5.2501459 9.5809481 -516.84785 0 1402900 -516.8479 -516.8479 7.5410625 6.6015445 10.699141 5.3225022 -516.8479 0 1403000 -516.8479 -516.8479 -0.032350776 -0.16595294 0.0558114 0.013089209 -516.8479 0 1403100 -516.8479 -516.8479 0.12658259 0.15589432 0.18177359 0.042079857 -516.8479 0 1403200 -516.8479 -516.8479 0.0027288081 0.00473285 0.010796844 -0.0073432699 -516.8479 0 1403246 -516.8479 -516.8479 0.00034382481 0.00033533064 0.00030790462 0.00038823918 -516.8479 0 Loop time of 0.251771 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 = -516.842453998 -516.847904212 -516.847904212 Force two-norm initial, final = 1.21031 6.5016e-07 Force max component initial, final = 1.0515 3.0793e-07 Final line search alpha, max atom move = 1 3.0793e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19187 | 0.19187 | 0.19187 | 0.0 | 76.21 Neigh | 0.019119 | 0.019119 | 0.019119 | 0.0 | 7.59 Comm | 0.010593 | 0.010593 | 0.010593 | 0.0 | 4.21 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.03 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.17 Other | | 0.0297 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 Neighbor list builds = 75 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 : 1403246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403246 -516.76045 -516.76045 873.47104 524.38845 534.51339 1561.5113 -516.76045 0 1403300 -516.76875 -516.76875 25.409628 -6.2176909 -9.9634466 92.41002 -516.76875 0 1403400 -516.76913 -516.76913 0.83737347 2.4379508 1.2583796 -1.18421 -516.76913 0 1403500 -516.76914 -516.76914 1.7039985 2.5014159 1.8364072 0.77417243 -516.76914 0 1403600 -516.76914 -516.76914 -1.8864241 -2.1831025 -2.2888238 -1.187346 -516.76914 0 1403700 -516.76914 -516.76914 -0.0039880269 -0.034330732 0.014737309 0.0076293422 -516.76914 0 1403800 -516.76914 -516.76914 0.00057703111 0.0021797828 0.00030300259 -0.00075169211 -516.76914 0 1403832 -516.76914 -516.76914 -1.3378972e-05 -6.7583081e-05 -2.0560559e-05 4.8006724e-05 -516.76914 0 Loop time of 0.288887 on 1 procs for 586 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 = -516.760452486 -516.76913913 -516.76913913 Force two-norm initial, final = 1.42625 1.79624e-07 Force max component initial, final = 1.23896 5.36475e-08 Final line search alpha, max atom move = 1 5.36475e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21584 | 0.21584 | 0.21584 | 0.0 | 74.71 Neigh | 0.026547 | 0.026547 | 0.026547 | 0.0 | 9.19 Comm | 0.012443 | 0.012443 | 0.012443 | 0.0 | 4.31 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.16 Other | | 0.0335 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1403832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403832 -516.71506 -516.71506 936.89612 844.29784 373.86708 1592.5234 -516.71506 0 1403900 -516.72459 -516.72459 -24.361948 -60.788903 -123.99896 111.70202 -516.72459 0 1404000 -516.72484 -516.72484 1.6118003 4.0866805 10.025542 -9.2768213 -516.72484 0 1404100 -516.72485 -516.72485 0.13046925 0.26310136 -0.01388989 0.14219629 -516.72485 0 1404200 -516.72485 -516.72485 -0.00070016254 -0.0085479557 -0.017286344 0.023733812 -516.72485 0 1404272 -516.72485 -516.72485 -0.028378413 -0.041103974 -0.014561084 -0.029470182 -516.72485 0 Loop time of 0.211818 on 1 procs for 440 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.715057974 -516.724847307 -516.724847307 Force two-norm initial, final = 1.51366 4.19081e-05 Force max component initial, final = 1.26438 3.26477e-05 Final line search alpha, max atom move = 1 3.26477e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15577 | 0.15577 | 0.15577 | 0.0 | 73.54 Neigh | 0.022794 | 0.022794 | 0.022794 | 0.0 | 10.76 Comm | 0.0092351 | 0.0092351 | 0.0092351 | 0.0 | 4.36 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.14 Other | | 0.02366 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 1404272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404272 -516.70303 -516.70303 558.69464 546.30356 199.59923 930.18111 -516.70303 0 1404300 -516.7061 -516.7061 -97.803479 -283.91262 115.04462 -124.54243 -516.7061 0 1404400 -516.70646 -516.70646 2.1203129 10.537568 -9.797439 5.6208094 -516.70646 0 1404500 -516.70646 -516.70646 0.1956386 0.34354182 0.0067809139 0.23659307 -516.70646 0 1404545 -516.70646 -516.70646 -0.048948741 -0.041485674 -0.061431352 -0.043929197 -516.70646 0 Loop time of 0.130374 on 1 procs for 273 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 = -516.703031701 -516.706461577 -516.706461577 Force two-norm initial, final = 0.900569 0.000148239 Force max component initial, final = 0.739054 4.88338e-05 Final line search alpha, max atom move = 1 4.88338e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094407 | 0.094407 | 0.094407 | 0.0 | 72.41 Neigh | 0.01603 | 0.01603 | 0.01603 | 0.0 | 12.30 Comm | 0.0056739 | 0.0056739 | 0.0056739 | 0.0 | 4.35 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.03 Modify | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.14 Other | | 0.01403 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 Neighbor list builds = 65 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404545 -516.703 -516.703 122.55629 108.05657 36.871041 222.74128 -516.703 0 1404600 -516.70316 -516.70316 2.67893 0.97030723 4.9278701 2.1386128 -516.70316 0 1404700 -516.70316 -516.70316 -0.26994741 -0.60647556 -0.026313302 -0.17705335 -516.70316 0 1404800 -516.70316 -516.70316 0.8237468 1.4716164 0.024298568 0.97532542 -516.70316 0 1404900 -516.70316 -516.70316 0.0025380581 -0.074091821 0.0402429 0.041463095 -516.70316 0 1405000 -516.70316 -516.70316 -0.02495978 -0.02627957 -0.032560215 -0.016039556 -516.70316 0 1405100 -516.70316 -516.70316 -0.024448755 0.038928705 -0.02971375 -0.082561221 -516.70316 0 1405120 -516.70316 -516.70316 -0.015150442 -0.035403777 -0.0053764345 -0.004671114 -516.70316 0 Loop time of 0.257234 on 1 procs for 575 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 = -516.703000893 -516.703164198 -516.703164198 Force two-norm initial, final = 0.204248 3.25339e-05 Force max component initial, final = 0.177053 2.81435e-05 Final line search alpha, max atom move = 1 2.81435e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20753 | 0.20753 | 0.20753 | 0.0 | 80.68 Neigh | 0.0062397 | 0.0062397 | 0.0062397 | 0.0 | 2.43 Comm | 0.010342 | 0.010342 | 0.010342 | 0.0 | 4.02 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.18 Other | | 0.03258 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1405120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405120 -516.71193 -516.71193 -308.69644 -349.34146 -128.50901 -448.23886 -516.71193 0 1405200 -516.7129 -516.7129 -8.025772 -17.832497 6.8349929 -13.079812 -516.7129 0 1405300 -516.71292 -516.71292 -0.71650183 0.094367004 -1.0463596 -1.1975129 -516.71292 0 1405400 -516.71292 -516.71292 0.49483808 0.66762514 0.45715311 0.35973597 -516.71292 0 1405500 -516.71292 -516.71292 -0.32719901 -0.23689981 -0.47378388 -0.27091333 -516.71292 0 1405600 -516.71292 -516.71292 0.0010690891 0.00082881402 0.0012758587 0.0011025945 -516.71292 0 1405700 -516.71292 -516.71292 -1.7766541e-05 -1.2955128e-05 -1.5843108e-05 -2.4501387e-05 -516.71292 0 1405707 -516.71292 -516.71292 0.00016829199 0.00016898849 0.00035450033 -1.8612858e-05 -516.71292 0 Loop time of 0.279606 on 1 procs for 587 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.711928632 -516.712919946 -516.712919946 Force two-norm initial, final = 0.480795 3.13324e-07 Force max component initial, final = 0.356333 2.81741e-07 Final line search alpha, max atom move = 1 2.81741e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22045 | 0.22045 | 0.22045 | 0.0 | 78.84 Neigh | 0.013168 | 0.013168 | 0.013168 | 0.0 | 4.71 Comm | 0.01128 | 0.01128 | 0.01128 | 0.0 | 4.03 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.04 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.17 Other | | 0.03414 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 49 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405707 -516.73486 -516.73486 -677.66551 -712.9693 -308.8221 -1011.2051 -516.73486 0 1405800 -516.73966 -516.73966 14.330215 16.423052 5.1937202 21.373872 -516.73966 0 1405900 -516.73972 -516.73972 -0.36599984 -1.7956809 -1.2811228 1.9788042 -516.73972 0 1406000 -516.73972 -516.73972 0.24118285 0.48138707 -0.14149159 0.38365305 -516.73972 0 1406100 -516.73972 -516.73972 0.012994922 0.042687468 0.11595138 -0.11965408 -516.73972 0 1406200 -516.73972 -516.73972 0.040126352 0.07801627 0.031635313 0.010727474 -516.73972 0 1406300 -516.73972 -516.73972 0.011666833 0.013337429 -0.041902832 0.063565902 -516.73972 0 1406316 -516.73972 -516.73972 0.005010229 -0.024478552 0.013119541 0.026389698 -516.73972 0 Loop time of 0.290428 on 1 procs for 609 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 = -516.734862481 -516.739716116 -516.739716116 Force two-norm initial, final = 1.05179 3.11733e-05 Force max component initial, final = 0.80368 2.09691e-05 Final line search alpha, max atom move = 1 2.09691e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22135 | 0.22135 | 0.22135 | 0.0 | 76.22 Neigh | 0.02243 | 0.02243 | 0.02243 | 0.0 | 7.72 Comm | 0.012233 | 0.012233 | 0.012233 | 0.0 | 4.21 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.17 Other | | 0.03385 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406316 -516.78698 -516.78698 -893.66296 -804.69901 -486.32121 -1389.9687 -516.78698 0 1406400 -516.79589 -516.79589 56.300347 25.504499 33.427555 109.96899 -516.79589 0 1406500 -516.79596 -516.79596 -2.127974 -0.19114427 -8.2259134 2.0331357 -516.79596 0 1406600 -516.79596 -516.79596 0.18674154 -0.0085223189 0.34101058 0.22773634 -516.79596 0 1406700 -516.79596 -516.79596 0.022682639 -0.020127881 -0.016694975 0.10487077 -516.79596 0 1406800 -516.79596 -516.79596 -0.00070777413 0.0012585414 -0.0012899707 -0.0020918931 -516.79596 0 1406900 -516.79596 -516.79596 -5.7268956e-06 1.5604863e-05 5.5114334e-07 -3.3336693e-05 -516.79596 0 1406917 -516.79596 -516.79596 1.2210271e-06 3.0275723e-06 -2.2583131e-06 2.8938221e-06 -516.79596 0 Loop time of 0.291375 on 1 procs for 601 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.786980464 -516.795963934 -516.795963934 Force two-norm initial, final = 1.38768 1.09465e-08 Force max component initial, final = 1.10414 2.40411e-09 Final line search alpha, max atom move = 1 2.40411e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22314 | 0.22314 | 0.22314 | 0.0 | 76.58 Neigh | 0.020378 | 0.020378 | 0.020378 | 0.0 | 6.99 Comm | 0.012373 | 0.012373 | 0.012373 | 0.0 | 4.25 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.17 Other | | 0.0349 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406917 -516.87199 -516.87199 -784.30391 -444.74854 -627.12162 -1281.0416 -516.87199 0 1407000 -516.87861 -516.87861 0.19649341 2.461829 14.537474 -16.409823 -516.87861 0 1407100 -516.87869 -516.87869 2.1915454 1.7238721 -0.2530825 5.1038464 -516.87869 0 1407200 -516.87869 -516.87869 0.31551832 0.49670492 0.91037828 -0.46052823 -516.87869 0 1407300 -516.87869 -516.87869 0.029803503 -0.06476639 -0.099044136 0.25322103 -516.87869 0 1407400 -516.87869 -516.87869 0.00051241029 0.00055100018 0.00053161448 0.0004546162 -516.87869 0 1407500 -516.87869 -516.87869 1.3776556e-07 -1.0004406e-06 7.8832305e-07 6.2541426e-07 -516.87869 0 1407600 -516.87869 -516.87869 -1.0135935e-09 6.6466999e-11 -4.6742311e-10 -2.6398243e-09 -516.87869 0 1407603 -516.87869 -516.87869 1.5451494e-10 1.0606734e-09 7.1531481e-10 -1.3124434e-09 -516.87869 0 Loop time of 0.330804 on 1 procs for 686 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 = -516.871991628 -516.878691889 -516.878691889 Force two-norm initial, final = 1.23667 2.72063e-12 Force max component initial, final = 1.01693 1.0417e-12 Final line search alpha, max atom move = 1 1.0417e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25399 | 0.25399 | 0.25399 | 0.0 | 76.78 Neigh | 0.022088 | 0.022088 | 0.022088 | 0.0 | 6.68 Comm | 0.014064 | 0.014064 | 0.014064 | 0.0 | 4.25 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.04 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.17 Other | | 0.03998 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407603 -516.96424 -516.96424 -603.29185 -104.97665 -656.3334 -1048.5655 -516.96424 0 1407700 -516.96837 -516.96837 -46.81604 22.962654 -105.3795 -58.031277 -516.96837 0 1407800 -516.96843 -516.96843 3.6275755 3.43996 3.1075485 4.335218 -516.96843 0 1407900 -516.96843 -516.96843 0.080347641 0.74143057 -0.32683985 -0.1735478 -516.96843 0 1408000 -516.96843 -516.96843 0.0033143588 0.007929852 -0.0063488989 0.0083621233 -516.96843 0 1408100 -516.96843 -516.96843 0.0005204359 0.00069271477 0.00032029851 0.00054829443 -516.96843 0 1408200 -516.96843 -516.96843 1.1544797e-06 1.3909368e-06 3.3572925e-07 1.7367731e-06 -516.96843 0 1408300 -516.96843 -516.96843 2.947136e-07 4.0870005e-08 7.8739766e-07 5.5873136e-08 -516.96843 0 1408303 -516.96843 -516.96843 -4.9807955e-07 2.9337307e-06 -6.9190458e-07 -3.7360648e-06 -516.96843 0 Loop time of 0.317989 on 1 procs for 700 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.964239483 -516.968427275 -516.968427275 Force two-norm initial, final = 1.02535 3.82264e-09 Force max component initial, final = 0.831943 2.96401e-09 Final line search alpha, max atom move = 1 2.96401e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24968 | 0.24968 | 0.24968 | 0.0 | 78.52 Neigh | 0.015656 | 0.015656 | 0.015656 | 0.0 | 4.92 Comm | 0.013325 | 0.013325 | 0.013325 | 0.0 | 4.19 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.17 Other | | 0.03869 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408303 -517.04627 -517.04627 -403.51303 179.42974 -617.09644 -772.87239 -517.04627 0 1408400 -517.04847 -517.04847 -10.872079 -24.383661 -8.2761814 0.043605464 -517.04847 0 1408500 -517.04849 -517.04849 -2.8693585 0.49346744 -8.0588739 -1.0426689 -517.04849 0 1408600 -517.04849 -517.04849 0.14936154 0.37604769 0.087533939 -0.015497016 -517.04849 0 1408700 -517.04849 -517.04849 0.75223937 0.66694611 0.52982272 1.0599493 -517.04849 0 1408800 -517.04849 -517.04849 0.2096672 0.077744554 0.27311131 0.27814575 -517.04849 0 1408900 -517.04849 -517.04849 0.04415534 0.050500192 0.006040522 0.075925306 -517.04849 0 1409000 -517.04849 -517.04849 0.048201385 0.051415802 0.068019129 0.025169224 -517.04849 0 1409100 -517.04849 -517.04849 0.044594457 0.046919342 0.017988111 0.068875917 -517.04849 0 1409200 -517.04849 -517.04849 -0.0030747968 -0.0035764069 -0.0021342294 -0.0035137542 -517.04849 0 1409300 -517.04849 -517.04849 3.3259266e-06 2.5496608e-07 -8.6981061e-06 1.842092e-05 -517.04849 0 1409400 -517.04849 -517.04849 -6.1041431e-08 -2.1426154e-07 8.2230117e-08 -5.1092868e-08 -517.04849 0 1409480 -517.04849 -517.04849 -1.3322531e-08 -6.3990791e-08 -1.2018651e-08 3.6041849e-08 -517.04849 0 Loop time of 0.534305 on 1 procs for 1177 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.04627077 -517.048492101 -517.048492101 Force two-norm initial, final = 0.82416 6.03413e-11 Force max component initial, final = 0.612966 5.07299e-11 Final line search alpha, max atom move = 1 5.07299e-11 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42774 | 0.42774 | 0.42774 | 0.0 | 80.06 Neigh | 0.01827 | 0.01827 | 0.01827 | 0.0 | 3.42 Comm | 0.02149 | 0.02149 | 0.02149 | 0.0 | 4.02 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.19 Other | | 0.06565 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 1409480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409480 -517.10506 -517.10506 -261.66648 332.00982 -611.40055 -505.60872 -517.10506 0 1409500 -517.10591 -517.10591 11.401191 10.989336 12.108524 11.105712 -517.10591 0 1409600 -517.10604 -517.10604 0.26710945 2.4608062 -1.0939187 -0.56555918 -517.10604 0 1409700 -517.10604 -517.10604 1.363824 2.1473399 1.7269012 0.21723094 -517.10604 0 1409800 -517.10604 -517.10604 0.11261174 0.088029881 0.020991803 0.22881353 -517.10604 0 1409900 -517.10604 -517.10604 0.043993789 0.10856918 0.017364392 0.0060477978 -517.10604 0 1410000 -517.10604 -517.10604 0.0065172666 0.0034759281 0.0096043749 0.0064714967 -517.10604 0 1410100 -517.10604 -517.10604 0.00039197981 0.00050289682 0.0002686419 0.0004044007 -517.10604 0 1410200 -517.10604 -517.10604 0.00037339131 0.00034924874 0.00031774422 0.00045318096 -517.10604 0 1410272 -517.10604 -517.10604 3.3847172e-09 8.9821256e-09 6.383153e-09 -5.2111271e-09 -517.10604 0 Loop time of 0.385512 on 1 procs for 792 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 = -517.105055615 -517.106036722 -517.106036722 Force two-norm initial, final = 0.695494 2.57523e-11 Force max component initial, final = 0.48478 7.11925e-12 Final line search alpha, max atom move = 1 7.11925e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31783 | 0.31783 | 0.31783 | 0.0 | 82.44 Neigh | 0.0091522 | 0.0091522 | 0.0091522 | 0.0 | 2.37 Comm | 0.014063 | 0.014063 | 0.014063 | 0.0 | 3.65 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.03 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.15 Other | | 0.04376 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1410272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410272 -517.12972 -517.12972 -158.74801 395.74395 -639.83684 -232.15116 -517.12972 0 1410300 -517.12999 -517.12999 -11.172156 -6.9435378 -16.885545 -9.6873839 -517.12999 0 1410400 -517.13001 -517.13001 5.4870386 8.2415288 3.1903599 5.0292272 -517.13001 0 1410500 -517.13001 -517.13001 0.99229042 0.84022958 0.77711732 1.3595244 -517.13001 0 1410600 -517.13001 -517.13001 0.17783986 -0.33736158 0.97575449 -0.10487332 -517.13001 0 1410700 -517.13001 -517.13001 0.0021173778 0.059718162 -0.11082566 0.057459635 -517.13001 0 1410800 -517.13001 -517.13001 0.00019091973 0.00013140689 -0.0001537926 0.00059514491 -517.13001 0 1410900 -517.13001 -517.13001 -7.6451042e-07 -8.0487828e-06 2.897456e-06 2.8577956e-06 -517.13001 0 1410904 -517.13001 -517.13001 4.4651787e-06 3.8188225e-06 4.4761993e-06 5.1005144e-06 -517.13001 0 Loop time of 0.296758 on 1 procs for 632 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.129724737 -517.130013192 -517.130013192 Force two-norm initial, final = 0.627361 7.06318e-09 Force max component initial, final = 0.507247 4.04346e-09 Final line search alpha, max atom move = 1 4.04346e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24657 | 0.24657 | 0.24657 | 0.0 | 83.09 Neigh | 0.0053766 | 0.0053766 | 0.0053766 | 0.0 | 1.81 Comm | 0.010787 | 0.010787 | 0.010787 | 0.0 | 3.64 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.16 Other | | 0.03344 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1410904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410904 -517.11066 -517.11066 134.16132 741.21692 -542.65317 203.92022 -517.11066 0 1411000 -517.11095 -517.11095 1.7487228 -1.8215842 5.2031191 1.8646335 -517.11095 0 1411100 -517.11095 -517.11095 0.13804063 -0.040258501 0.26292643 0.19145397 -517.11095 0 1411200 -517.11095 -517.11095 0.034196749 0.079095961 -0.022956389 0.046450674 -517.11095 0 1411300 -517.11095 -517.11095 0.010643452 0.046029455 -0.0049210006 -0.0091780976 -517.11095 0 1411400 -517.11095 -517.11095 0.00023815612 0.0011280209 0.00091938803 -0.0013329406 -517.11095 0 1411500 -517.11095 -517.11095 7.834508e-06 1.4757277e-05 1.6154665e-05 -7.4084178e-06 -517.11095 0 1411508 -517.11095 -517.11095 8.8742975e-07 -5.2450742e-06 1.4067669e-06 6.5005966e-06 -517.11095 0 Loop time of 0.301865 on 1 procs for 604 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 = -517.110658433 -517.110952265 -517.110952265 Force two-norm initial, final = 0.747933 8.07955e-09 Force max component initial, final = 0.587565 5.15314e-09 Final line search alpha, max atom move = 1 5.15314e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24958 | 0.24958 | 0.24958 | 0.0 | 82.68 Neigh | 0.0046823 | 0.0046823 | 0.0046823 | 0.0 | 1.55 Comm | 0.011391 | 0.011391 | 0.011391 | 0.0 | 3.77 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.03 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.18 Other | | 0.0356 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9425 Ave neighs/atom = 81.25 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411508 -517.04695 -517.04695 368.11217 905.96166 -414.02008 612.39493 -517.04695 0 1411600 -517.04841 -517.04841 -8.3375574 -13.258279 -22.486039 10.731645 -517.04841 0 1411700 -517.04842 -517.04842 0.05418067 0.3788138 0.049879617 -0.2661514 -517.04842 0 1411800 -517.04842 -517.04842 0.11661925 0.21544929 0.13216945 0.0022390172 -517.04842 0 1411882 -517.04842 -517.04842 -0.0025661018 0.056268215 -0.0033075173 -0.060659003 -517.04842 0 Loop time of 0.188593 on 1 procs for 374 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.046953413 -517.048418752 -517.048418752 Force two-norm initial, final = 0.941612 6.61707e-05 Force max component initial, final = 0.718214 4.809e-05 Final line search alpha, max atom move = 1 4.809e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14289 | 0.14289 | 0.14289 | 0.0 | 75.76 Neigh | 0.016639 | 0.016639 | 0.016639 | 0.0 | 8.82 Comm | 0.0078065 | 0.0078065 | 0.0078065 | 0.0 | 4.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.17 Other | | 0.0209 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411882 -516.94718 -516.94718 403.84105 692.33113 -360.72689 879.91891 -516.94718 0 1411900 -516.94969 -516.94969 -37.093824 -29.988519 -0.55178471 -80.74117 -516.94969 0 1412000 -516.95012 -516.95012 1.7603871 -1.9801895 2.9553599 4.305991 -516.95012 0 1412100 -516.95012 -516.95012 -1.0719397 2.9099232 -3.6494416 -2.4763007 -516.95012 0 1412200 -516.95012 -516.95012 -0.18575776 -0.30211734 -0.15903248 -0.096123469 -516.95012 0 1412300 -516.95012 -516.95012 -0.14031552 0.063608178 -0.62543683 0.14088208 -516.95012 0 1412400 -516.95012 -516.95012 -0.001900916 0.016762194 -0.011237703 -0.011227238 -516.95012 0 1412500 -516.95012 -516.95012 0.00062122996 0.00058576448 0.0007718469 0.0005060785 -516.95012 0 1412550 -516.95012 -516.95012 -9.417874e-06 -2.3501326e-05 1.4880234e-05 -1.963253e-05 -516.95012 0 Loop time of 0.334607 on 1 procs for 668 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 = -516.947182759 -516.950123563 -516.950123563 Force two-norm initial, final = 0.962745 3.62495e-08 Force max component initial, final = 0.697719 1.86357e-08 Final line search alpha, max atom move = 1 1.86357e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26559 | 0.26559 | 0.26559 | 0.0 | 79.37 Neigh | 0.014777 | 0.014777 | 0.014777 | 0.0 | 4.42 Comm | 0.013314 | 0.013314 | 0.013314 | 0.0 | 3.98 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.03 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.17 Other | | 0.04025 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412550 -516.82798 -516.82798 411.55571 413.74781 -282.48029 1103.3996 -516.82798 0 1412600 -516.83264 -516.83264 22.064146 32.595597 43.985959 -10.389117 -516.83264 0 1412700 -516.83282 -516.83282 1.5406254 1.2873197 2.3097785 1.0247781 -516.83282 0 1412800 -516.83282 -516.83282 -2.733168 -4.4451835 -1.7600094 -1.9943111 -516.83282 0 1412900 -516.83282 -516.83282 0.0017384601 0.0066964881 -0.0012667833 -0.00021432446 -516.83282 0 1413000 -516.83282 -516.83282 2.2733034e-06 -5.728889e-06 6.6240036e-06 5.9247954e-06 -516.83282 0 1413071 -516.83282 -516.83282 -9.7952685e-07 -1.0947426e-05 3.6286679e-06 4.380178e-06 -516.83282 0 Loop time of 0.257835 on 1 procs for 521 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 = -516.827978548 -516.832823386 -516.832823386 Force two-norm initial, final = 1.00713 9.87378e-09 Force max component initial, final = 0.875164 8.68459e-09 Final line search alpha, max atom move = 1 8.68459e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19815 | 0.19815 | 0.19815 | 0.0 | 76.85 Neigh | 0.019305 | 0.019305 | 0.019305 | 0.0 | 7.49 Comm | 0.01059 | 0.01059 | 0.01059 | 0.0 | 4.11 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.03 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.16 Other | | 0.02931 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 1413071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413071 -516.71004 -516.71004 397.66864 107.5062 -176.19838 1261.6981 -516.71004 0 1413100 -516.71617 -516.71617 -85.471653 -207.00004 -87.060855 37.645938 -516.71617 0 1413200 -516.7168 -516.7168 -22.244127 -6.4551245 10.45917 -70.736428 -516.7168 0 1413300 -516.71681 -516.71681 1.0151992 1.6032014 2.6849891 -1.2425929 -516.71681 0 1413400 -516.71681 -516.71681 -0.27416796 0.082699573 -0.96896426 0.063760791 -516.71681 0 1413500 -516.71681 -516.71681 -0.10486185 -0.070425462 -0.34078081 0.096620719 -516.71681 0 1413600 -516.71681 -516.71681 -0.023293563 -0.026086488 -0.027104559 -0.016689642 -516.71681 0 1413652 -516.71681 -516.71681 -0.032110317 -0.018920344 -0.067595529 -0.0098150792 -516.71681 0 Loop time of 0.310932 on 1 procs for 581 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 = -516.710038991 -516.716807717 -516.716807717 Force two-norm initial, final = 1.0723 5.97204e-05 Force max component initial, final = 1.00106 5.36581e-05 Final line search alpha, max atom move = 1 5.36581e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23535 | 0.23535 | 0.23535 | 0.0 | 75.69 Neigh | 0.025763 | 0.025763 | 0.025763 | 0.0 | 8.29 Comm | 0.013136 | 0.013136 | 0.013136 | 0.0 | 4.22 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.17 Other | | 0.03607 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 1413652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413652 -516.60838 -516.60838 266.39704 -393.68534 -82.203939 1275.0804 -516.60838 0 1413700 -516.61579 -516.61579 2.5005243 3.9067649 5.5867829 -1.9919748 -516.61579 0 1413800 -516.61605 -516.61605 -1.6307531 -10.007509 2.571484 2.5437659 -516.61605 0 1413900 -516.61606 -516.61606 -0.49856185 -5.2140014 5.2751939 -1.556878 -516.61606 0 1414000 -516.61606 -516.61606 0.37555336 2.293397 0.44283883 -1.6095758 -516.61606 0 1414100 -516.61606 -516.61606 0.0014446115 0.020857789 -0.051449577 0.034925622 -516.61606 0 1414183 -516.61606 -516.61606 0.010732397 0.016028655 0.0050654182 0.011103118 -516.61606 0 Loop time of 0.268841 on 1 procs for 531 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 = -516.608379511 -516.616057118 -516.616057118 Force two-norm initial, final = 1.12027 1.61951e-05 Force max component initial, final = 1.01207 1.27286e-05 Final line search alpha, max atom move = 1 1.27286e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20429 | 0.20429 | 0.20429 | 0.0 | 75.99 Neigh | 0.022598 | 0.022598 | 0.022598 | 0.0 | 8.41 Comm | 0.011218 | 0.011218 | 0.011218 | 0.0 | 4.17 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.03 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.16 Other | | 0.03022 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414183 -516.53452 -516.53452 184.40676 -753.02209 2.9591566 1303.2832 -516.53452 0 1414200 -516.54224 -516.54224 25.656819 72.600443 -72.882759 77.252774 -516.54224 0 1414300 -516.54355 -516.54355 19.182452 47.643443 9.5235103 0.38040198 -516.54355 0 1414400 -516.54358 -516.54358 6.1673887 0.39185698 5.5576036 12.552705 -516.54358 0 1414500 -516.54358 -516.54358 0.074191181 -0.031358982 -0.10143249 0.35536501 -516.54358 0 1414600 -516.54358 -516.54358 0.080399195 0.23355861 -0.063949029 0.071588007 -516.54358 0 1414700 -516.54358 -516.54358 8.9094586e-06 0.00062998788 -0.00075735716 0.00015409766 -516.54358 0 1414760 -516.54358 -516.54358 0.00038678562 -0.00083043897 0.00033711096 0.0016536849 -516.54358 0 Loop time of 0.284848 on 1 procs for 577 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.534518491 -516.543579715 -516.543579715 Force two-norm initial, final = 1.25121 1.74264e-06 Force max component initial, final = 1.03485 1.3129e-06 Final line search alpha, max atom move = 1 1.3129e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21813 | 0.21813 | 0.21813 | 0.0 | 76.58 Neigh | 0.023831 | 0.023831 | 0.023831 | 0.0 | 8.37 Comm | 0.011462 | 0.011462 | 0.011462 | 0.0 | 4.02 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.16 Other | | 0.03087 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1414760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414760 -516.49676 -516.49676 55.046244 -1010.6985 -22.530756 1198.3679 -516.49676 0 1414800 -516.50401 -516.50401 35.48883 88.395897 82.459074 -64.388481 -516.50401 0 1414900 -516.50454 -516.50454 -9.9576375 -19.33416 -6.2268856 -4.3118669 -516.50454 0 1415000 -516.50455 -516.50455 1.447504 4.388058 -1.7842073 1.7386612 -516.50455 0 1415100 -516.50455 -516.50455 0.052716967 0.19186125 0.16205527 -0.19576561 -516.50455 0 1415200 -516.50455 -516.50455 -0.071585646 -0.24175517 0.01155529 0.015442944 -516.50455 0 1415300 -516.50455 -516.50455 0.00039793247 0.00035016993 0.00042069941 0.00042292807 -516.50455 0 1415400 -516.50455 -516.50455 1.0350183e-07 2.3496215e-06 1.2680928e-07 -2.1659253e-06 -516.50455 0 1415500 -516.50455 -516.50455 -1.9050962e-08 1.0145526e-07 -1.0017245e-09 -1.5760642e-07 -516.50455 0 1415538 -516.50455 -516.50455 -3.052631e-09 -2.5911365e-09 -2.2284419e-09 -4.3383147e-09 -516.50455 0 Loop time of 0.403685 on 1 procs for 778 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.496755464 -516.504553581 -516.504553581 Force two-norm initial, final = 1.28643 7.29101e-12 Force max component initial, final = 0.95196 3.44549e-12 Final line search alpha, max atom move = 1 3.44549e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31384 | 0.31384 | 0.31384 | 0.0 | 77.74 Neigh | 0.029671 | 0.029671 | 0.029671 | 0.0 | 7.35 Comm | 0.015724 | 0.015724 | 0.015724 | 0.0 | 3.90 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.15 Other | | 0.0437 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415538 -516.49139 -516.49139 30.945078 -931.91797 -66.709725 1091.4629 -516.49139 0 1415600 -516.49687 -516.49687 -1.9459884 -9.926408 -1.1809182 5.2693611 -516.49687 0 1415700 -516.49708 -516.49708 0.16476524 -1.8759974 -2.5603533 4.9306465 -516.49708 0 1415800 -516.49709 -516.49709 -0.41143575 0.22273434 -0.7649321 -0.6921095 -516.49709 0 1415900 -516.49709 -516.49709 -0.044902298 -0.30296625 0.014284635 0.15397472 -516.49709 0 1416000 -516.49709 -516.49709 0.0043452993 0.15223634 -0.10359666 -0.035603777 -516.49709 0 1416100 -516.49709 -516.49709 0.0099451235 0.053113677 0.013530779 -0.036809086 -516.49709 0 1416200 -516.49709 -516.49709 0.0012923167 0.00075424561 -0.00017625326 0.0032989577 -516.49709 0 1416300 -516.49709 -516.49709 2.5950111e-05 0.00010506177 8.2930688e-05 -0.00011014213 -516.49709 0 1416400 -516.49709 -516.49709 6.4268133e-07 4.1082647e-07 1.1672757e-07 1.40049e-06 -516.49709 0 1416500 -516.49709 -516.49709 5.0285801e-08 3.6070604e-08 3.1188722e-08 8.3598075e-08 -516.49709 0 1416577 -516.49709 -516.49709 -5.8208196e-09 -4.4884957e-09 -7.1808542e-09 -5.7931088e-09 -516.49709 0 Loop time of 0.537871 on 1 procs for 1039 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 = -516.491392717 -516.497086053 -516.497086053 Force two-norm initial, final = 1.17581 9.91869e-12 Force max component initial, final = 0.867379 5.70797e-12 Final line search alpha, max atom move = 1 5.70797e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43542 | 0.43542 | 0.43542 | 0.0 | 80.95 Neigh | 0.021819 | 0.021819 | 0.021819 | 0.0 | 4.06 Comm | 0.019694 | 0.019694 | 0.019694 | 0.0 | 3.66 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.16 Other | | 0.05994 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1416577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416577 -516.51367 -516.51367 -57.509554 -694.87949 -171.75871 694.10954 -516.51367 0 1416600 -516.51535 -516.51535 20.814028 147.19725 115.16322 -199.91838 -516.51535 0 1416700 -516.51561 -516.51561 8.4404621 1.4870852 8.5665411 15.26776 -516.51561 0 1416800 -516.51561 -516.51561 -0.6009386 -0.42431827 -0.21899922 -1.1594983 -516.51561 0 1416900 -516.51561 -516.51561 0.42089949 0.38993789 0.10322657 0.76953403 -516.51561 0 1417000 -516.51561 -516.51561 0.025464974 0.043126279 0.026867021 0.006401623 -516.51561 0 1417090 -516.51561 -516.51561 0.0099129463 0.0065228343 0.020549554 0.0026664506 -516.51561 0 Loop time of 0.271651 on 1 procs for 513 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.513670786 -516.515608799 -516.515608799 Force two-norm initial, final = 0.812639 1.73236e-05 Force max component initial, final = 0.552381 1.63368e-05 Final line search alpha, max atom move = 1 1.63368e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21198 | 0.21198 | 0.21198 | 0.0 | 78.03 Neigh | 0.018664 | 0.018664 | 0.018664 | 0.0 | 6.87 Comm | 0.010659 | 0.010659 | 0.010659 | 0.0 | 3.92 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.16 Other | | 0.02983 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1417090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417090 -516.54722 -516.54722 -206.3062 -671.38229 -248.57119 301.03488 -516.54722 0 1417100 -516.54752 -516.54752 -6.9981359 120.98353 36.49257 -178.47051 -516.54752 0 1417200 -516.5476 -516.5476 -0.72156277 1.6117073 -2.316724 -1.4596717 -516.5476 0 1417300 -516.5476 -516.5476 -0.057349596 -0.74855092 0.31268531 0.26381682 -516.5476 0 1417400 -516.5476 -516.5476 0.0079368503 0.010076563 0.021682724 -0.0079487362 -516.5476 0 1417500 -516.5476 -516.5476 -0.00080015497 -0.0015492916 -0.00069320914 -0.00015796422 -516.5476 0 1417600 -516.5476 -516.5476 -1.797585e-05 -2.6319333e-05 -2.1850016e-05 -5.7581995e-06 -516.5476 0 1417700 -516.5476 -516.5476 -3.7652179e-07 -5.8953322e-07 -4.0119306e-07 -1.388391e-07 -516.5476 0 1417724 -516.5476 -516.5476 -1.1574418e-07 -2.6028396e-07 -4.2387136e-09 -8.2709861e-08 -516.5476 0 Loop time of 0.304408 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.547223068 -516.547602071 -516.547602071 Force two-norm initial, final = 0.622766 2.72786e-10 Force max component initial, final = 0.533746 2.06952e-10 Final line search alpha, max atom move = 1 2.06952e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24313 | 0.24313 | 0.24313 | 0.0 | 79.87 Neigh | 0.013698 | 0.013698 | 0.013698 | 0.0 | 4.50 Comm | 0.011898 | 0.011898 | 0.011898 | 0.0 | 3.91 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.04 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.17 Other | | 0.03505 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1417724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417724 -516.58272 -516.58272 -275.92193 -628.48684 -266.67254 67.393572 -516.58272 0 1417800 -516.58279 -516.58279 -1.1481938 -1.3869136 -0.98132911 -1.0763386 -516.58279 0 1417900 -516.58279 -516.58279 -0.0018355502 -0.0001916141 0.00063216046 -0.0059471968 -516.58279 0 1418000 -516.58279 -516.58279 -1.3752965e-05 -4.4938828e-06 5.4677985e-05 -9.1442999e-05 -516.58279 0 1418100 -516.58279 -516.58279 9.8274865e-09 7.4720679e-09 -5.9909787e-09 2.800137e-08 -516.58279 0 1418188 -516.58279 -516.58279 -2.971962e-09 -3.2057006e-09 -3.5032196e-09 -2.2069658e-09 -516.58279 0 Loop time of 0.219485 on 1 procs for 464 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.582716575 -516.582788728 -516.582788728 Force two-norm initial, final = 0.54586 5.82365e-12 Force max component initial, final = 0.499604 2.7845e-12 Final line search alpha, max atom move = 1 2.7845e-12 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1821 | 0.1821 | 0.1821 | 0.0 | 82.97 Neigh | 0.001955 | 0.001955 | 0.001955 | 0.0 | 0.89 Comm | 0.0082645 | 0.0082645 | 0.0082645 | 0.0 | 3.77 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.17 Other | | 0.02673 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1418188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418188 -516.6152 -516.6152 -281.79443 -556.21213 -237.4181 -51.753054 -516.6152 0 1418200 -516.61525 -516.61525 -6.4923947 -5.1461 -4.2601082 -10.070976 -516.61525 0 1418300 -516.61525 -516.61525 0.16480464 -0.10950951 0.085777643 0.51814578 -516.61525 0 1418400 -516.61525 -516.61525 0.064480552 0.041908712 0.012804458 0.13872848 -516.61525 0 1418500 -516.61525 -516.61525 0.00097264365 0.0015506652 0.00021266287 0.0011546029 -516.61525 0 1418600 -516.61525 -516.61525 -1.3948292e-06 -1.2702185e-07 -2.4772854e-05 2.0715389e-05 -516.61525 0 1418700 -516.61525 -516.61525 4.2263403e-09 7.0794968e-10 -7.0993229e-09 1.9070394e-08 -516.61525 0 1418739 -516.61525 -516.61525 -1.6375341e-08 -2.4953054e-08 -2.3992012e-08 -1.8095769e-10 -516.61525 0 Loop time of 0.279015 on 1 procs for 551 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 = -516.615204864 -516.615246828 -516.615246828 Force two-norm initial, final = 0.482488 2.82591e-11 Force max component initial, final = 0.442089 1.98336e-11 Final line search alpha, max atom move = 1 1.98336e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22978 | 0.22978 | 0.22978 | 0.0 | 82.35 Neigh | 0.0029595 | 0.0029595 | 0.0029595 | 0.0 | 1.06 Comm | 0.010549 | 0.010549 | 0.010549 | 0.0 | 3.78 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.17 Other | | 0.03515 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418739 -516.63995 -516.63995 -277.70883 -488.46911 -200.07197 -144.5854 -516.63995 0 1418800 -516.64002 -516.64002 4.3192527 11.268091 2.0348597 -0.34519316 -516.64002 0 1418900 -516.64002 -516.64002 -0.019942529 0.0065577427 -0.10158714 0.035201805 -516.64002 0 1419000 -516.64002 -516.64002 -0.038532893 -0.08776103 -0.0049619872 -0.022875662 -516.64002 0 1419100 -516.64002 -516.64002 0.0021393554 0.0040363074 0.0055359594 -0.0031542007 -516.64002 0 1419200 -516.64002 -516.64002 6.7453055e-07 7.5255586e-06 5.010809e-06 -1.0512776e-05 -516.64002 0 1419229 -516.64002 -516.64002 -1.4499045e-07 -1.0298411e-06 -2.2857203e-06 2.88059e-06 -516.64002 0 Loop time of 0.235021 on 1 procs for 490 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 = -516.639949023 -516.640022021 -516.640022021 Force two-norm initial, final = 0.43603 3.12121e-09 Force max component initial, final = 0.388188 2.28886e-09 Final line search alpha, max atom move = 1 2.28886e-09 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19248 | 0.19248 | 0.19248 | 0.0 | 81.90 Neigh | 0.004359 | 0.004359 | 0.004359 | 0.0 | 1.85 Comm | 0.0089843 | 0.0089843 | 0.0089843 | 0.0 | 3.82 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.04 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.17 Other | | 0.02872 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1419229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419229 -516.65515 -516.65515 -171.85621 -311.22268 -126.31814 -78.0278 -516.65515 0 1419300 -516.65517 -516.65517 -1.9173831 -5.2737165 2.6603321 -3.138765 -516.65517 0 1419400 -516.65517 -516.65517 -0.17121764 -0.16143106 0.51460652 -0.86682839 -516.65517 0 1419500 -516.65517 -516.65517 0.017672181 0.036250792 0.0029839406 0.013781811 -516.65517 0 1419600 -516.65517 -516.65517 0.0036127866 0.00769531 -0.0032088282 0.0063518779 -516.65517 0 1419661 -516.65517 -516.65517 5.0131631e-06 -0.0002013476 1.5072262e-05 0.00020131483 -516.65517 0 Loop time of 0.18712 on 1 procs for 432 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 = -516.655147018 -516.655170896 -516.655170896 Force two-norm initial, final = 0.274461 2.27211e-07 Force max component initial, final = 0.247293 1.59988e-07 Final line search alpha, max atom move = 1 1.59988e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15688 | 0.15688 | 0.15688 | 0.0 | 83.84 Neigh | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.52 Comm | 0.0068109 | 0.0068109 | 0.0068109 | 0.0 | 3.64 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.05 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.17 Other | | 0.02206 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1419661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419661 -516.66145 -516.66145 -62.170216 -121.12245 -50.165669 -15.222528 -516.66145 0 1419700 -516.66145 -516.66145 0.26186905 0.29611841 0.3041608 0.18532793 -516.66145 0 1419800 -516.66145 -516.66145 0.011806081 -0.037191576 0.014999145 0.057610675 -516.66145 0 1419803 -516.66145 -516.66145 0.038995572 0.061127727 -0.023237814 0.079096801 -516.66145 0 Loop time of 0.066839 on 1 procs for 142 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.661445395 -516.661447522 -516.661447522 Force two-norm initial, final = 0.104888 8.24079e-05 Force max component initial, final = 0.0962332 6.28409e-05 Final line search alpha, max atom move = 1 6.28409e-05 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0556 | 0.0556 | 0.0556 | 0.0 | 83.18 Neigh | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.71 Comm | 0.0025046 | 0.0025046 | 0.0025046 | 0.0 | 3.75 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.04 Modify | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.17 Other | | 0.008117 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1419803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419803 -516.65925 -516.65925 20.997289 41.565126 17.280522 4.1462168 -516.65925 0 1419900 -516.65925 -516.65925 -0.00063834174 -0.00097271849 -0.00073331406 -0.00020899267 -516.65925 0 1420000 -516.65925 -516.65925 -4.7260535e-06 -6.0540032e-05 1.2077326e-05 3.4284545e-05 -516.65925 0 1420100 -516.65925 -516.65925 -7.1183445e-09 -3.7282477e-08 -1.6345046e-08 3.227249e-08 -516.65925 0 1420136 -516.65925 -516.65925 2.1249308e-08 1.5107461e-08 2.5112574e-08 2.3527889e-08 -516.65925 0 Loop time of 0.150509 on 1 procs for 333 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 = -516.659249348 -516.65924958 -516.65924958 Force two-norm initial, final = 0.0359186 3.42341e-11 Force max component initial, final = 0.0330229 1.99518e-11 Final line search alpha, max atom move = 1 1.99518e-11 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12567 | 0.12567 | 0.12567 | 0.0 | 83.50 Neigh | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.32 Comm | 0.0055599 | 0.0055599 | 0.0055599 | 0.0 | 3.69 Output | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.03 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.17 Other | | 0.01849 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1420136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420136 -516.64847 -516.64847 115.80871 216.95242 88.637149 41.836548 -516.64847 0 1420200 -516.64848 -516.64848 -0.86111911 -0.41516025 -1.3661039 -0.8020932 -516.64848 0 1420300 -516.64848 -516.64848 0.015102339 0.017513485 0.011140686 0.016652848 -516.64848 0 1420400 -516.64848 -516.64848 0.0017486382 0.0027272632 0.001738183 0.00078046847 -516.64848 0 1420500 -516.64848 -516.64848 3.2961808e-05 2.2845613e-05 4.3831917e-05 3.2207893e-05 -516.64848 0 1420511 -516.64848 -516.64848 -1.1269849e-06 2.8255419e-05 2.2022025e-05 -5.3658399e-05 -516.64848 0 Loop time of 0.179057 on 1 procs for 375 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 = -516.648471474 -516.648480362 -516.648480362 Force two-norm initial, final = 0.18931 5.36433e-08 Force max component initial, final = 0.172368 4.26343e-08 Final line search alpha, max atom move = 1 4.26343e-08 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14817 | 0.14817 | 0.14817 | 0.0 | 82.75 Neigh | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.81 Comm | 0.0068455 | 0.0068455 | 0.0068455 | 0.0 | 3.82 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.03 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.19 Other | | 0.02218 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1420511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420511 -516.62833 -516.62833 232.2433 410.58693 166.95882 119.18416 -516.62833 0 1420600 -516.62838 -516.62838 -0.027784549 -0.41280627 -0.20223194 0.53168457 -516.62838 0 1420700 -516.62838 -516.62838 0.020742416 0.026289008 0.15333244 -0.1173942 -516.62838 0 1420800 -516.62838 -516.62838 -0.0025697419 -0.0026485884 0.0010827225 -0.0061433596 -516.62838 0 1420900 -516.62838 -516.62838 -0.00028040965 -0.0045349045 -0.0026350666 0.0063287422 -516.62838 0 1421000 -516.62838 -516.62838 -4.5928962e-07 -4.7095661e-06 -5.3713572e-06 8.7030544e-06 -516.62838 0 1421031 -516.62838 -516.62838 8.3102206e-07 2.1800259e-06 6.3048397e-06 -5.9917994e-06 -516.62838 0 Loop time of 0.244749 on 1 procs for 520 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.628330596 -516.628380799 -516.628380799 Force two-norm initial, final = 0.365556 7.21234e-09 Force max component initial, final = 0.326229 5.01004e-09 Final line search alpha, max atom move = 1 5.01004e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20015 | 0.20015 | 0.20015 | 0.0 | 81.78 Neigh | 0.0049779 | 0.0049779 | 0.0049779 | 0.0 | 2.03 Comm | 0.0094192 | 0.0094192 | 0.0094192 | 0.0 | 3.85 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.17 Other | | 0.02972 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421031 -516.599 -516.599 287.20589 530.45932 222.55174 108.60662 -516.599 0 1421100 -516.59905 -516.59905 -0.18002353 1.6357087 -1.6160923 -0.55968694 -516.59905 0 1421200 -516.59906 -516.59906 -0.70381202 -1.1000085 0.42679611 -1.4382236 -516.59906 0 1421300 -516.59906 -516.59906 -0.54635241 0.18165434 -1.4948846 -0.32582694 -516.59906 0 1421400 -516.59906 -516.59906 0.34799573 0.59665857 0.055612654 0.39171597 -516.59906 0 1421500 -516.59906 -516.59906 0.0018282704 0.00092079713 0.0057561653 -0.0011921511 -516.59906 0 1421600 -516.59906 -516.59906 3.1539609e-07 -2.4572073e-06 1.4416671e-06 1.9617284e-06 -516.59906 0 1421681 -516.59906 -516.59906 1.5560943e-08 2.7416905e-08 1.2262227e-08 7.0036983e-09 -516.59906 0 Loop time of 0.300879 on 1 procs for 650 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.59899639 -516.599055092 -516.599055092 Force two-norm initial, final = 0.465686 6.52194e-11 Force max component initial, final = 0.421525 2.17865e-11 Final line search alpha, max atom move = 1 2.17865e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24967 | 0.24967 | 0.24967 | 0.0 | 82.98 Neigh | 0.0030532 | 0.0030532 | 0.0030532 | 0.0 | 1.01 Comm | 0.011299 | 0.011299 | 0.011299 | 0.0 | 3.76 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.18 Other | | 0.03624 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1421681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421681 -516.56449 -516.56449 277.04929 588.993 252.79423 -10.639367 -516.56449 0 1421700 -516.56454 -516.56454 -4.6156222 -6.2648613 -5.1653036 -2.4167018 -516.56454 0 1421800 -516.56454 -516.56454 -0.022947156 0.28135225 -0.3581175 0.0079237735 -516.56454 0 1421900 -516.56454 -516.56454 0.014572865 0.013159935 0.043200236 -0.012641575 -516.56454 0 1422000 -516.56454 -516.56454 -0.0043197937 -0.042103712 0.0030530764 0.026091254 -516.56454 0 1422003 -516.56454 -516.56454 0.0045775075 0.0073034217 -0.010672174 0.017101275 -516.56454 0 Loop time of 0.150633 on 1 procs for 322 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 = -516.564494413 -516.564540972 -516.564540972 Force two-norm initial, final = 0.509561 1.96252e-05 Force max component initial, final = 0.468111 1.35942e-05 Final line search alpha, max atom move = 1 1.35942e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12516 | 0.12516 | 0.12516 | 0.0 | 83.09 Neigh | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.95 Comm | 0.0056334 | 0.0056334 | 0.0056334 | 0.0 | 3.74 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.04 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.18 Other | | 0.01808 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1422003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422003 -516.5299 -516.5299 269.46268 669.7226 273.61338 -134.94794 -516.5299 0 1422100 -516.53003 -516.53003 0.56518151 0.53200563 0.48793868 0.67560022 -516.53003 0 1422200 -516.53003 -516.53003 -0.11501877 -0.1567543 -0.18178818 -0.0065138127 -516.53003 0 1422300 -516.53003 -516.53003 -0.10792344 0.049410127 -0.30360591 -0.069574522 -516.53003 0 1422400 -516.53003 -516.53003 0.025278169 0.038797421 0.0013500023 0.035687082 -516.53003 0 1422500 -516.53003 -516.53003 -0.0018006483 -0.0018793631 -0.001236486 -0.0022860957 -516.53003 0 1422600 -516.53003 -516.53003 0.00040262437 0.00064058723 0.00019492873 0.00037235714 -516.53003 0 1422700 -516.53003 -516.53003 8.1842948e-05 0.00017477204 0.00010693608 -3.6179275e-05 -516.53003 0 1422800 -516.53003 -516.53003 -1.6560499e-08 1.1533849e-07 -2.1792463e-07 5.2904645e-08 -516.53003 0 1422858 -516.53003 -516.53003 2.6770555e-08 2.3557865e-08 2.5017088e-08 3.1736714e-08 -516.53003 0 Loop time of 0.425511 on 1 procs for 855 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 = -516.529895336 -516.530032982 -516.530032982 Force two-norm initial, final = 0.586366 4.52954e-11 Force max component initial, final = 0.532348 2.52326e-11 Final line search alpha, max atom move = 1 2.52326e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35278 | 0.35278 | 0.35278 | 0.0 | 82.91 Neigh | 0.0068953 | 0.0068953 | 0.0068953 | 0.0 | 1.62 Comm | 0.015563 | 0.015563 | 0.015563 | 0.0 | 3.66 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.17 Other | | 0.04942 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422858 -516.5027 -516.5027 176.98138 709.47726 230.83177 -409.3649 -516.5027 0 1422900 -516.50346 -516.50346 -10.289932 0.016893652 -17.629921 -13.25677 -516.50346 0 1423000 -516.50352 -516.50352 0.30270083 2.8770426 -2.7201012 0.75116108 -516.50352 0 1423100 -516.50352 -516.50352 0.058301117 0.034019042 0.031361576 0.10952273 -516.50352 0 1423200 -516.50352 -516.50352 0.0026548308 0.0051594313 0.00060586033 0.0021992007 -516.50352 0 1423255 -516.50352 -516.50352 4.2911936e-05 0.00044028711 0.00037943541 -0.00069098671 -516.50352 0 Loop time of 0.185795 on 1 procs for 397 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 = -516.502702946 -516.503516138 -516.503516138 Force two-norm initial, final = 0.685098 7.26442e-07 Force max component initial, final = 0.564019 5.49443e-07 Final line search alpha, max atom move = 1 5.49443e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15098 | 0.15098 | 0.15098 | 0.0 | 81.26 Neigh | 0.0074489 | 0.0074489 | 0.0074489 | 0.0 | 4.01 Comm | 0.0068221 | 0.0068221 | 0.0068221 | 0.0 | 3.67 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.03 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.15 Other | | 0.02021 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1423255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423255 -516.49416 -516.49416 76.12056 794.42623 164.74902 -730.81356 -516.49416 0 1423300 -516.49683 -516.49683 2.8331207 5.4469916 2.2867298 0.76564075 -516.49683 0 1423400 -516.49709 -516.49709 -0.96548609 -1.0590671 -2.7854264 0.94803517 -516.49709 0 1423500 -516.49709 -516.49709 0.32999476 0.86742024 0.13762957 -0.015065519 -516.49709 0 1423600 -516.49709 -516.49709 -0.21767265 0.52404819 -0.73434554 -0.44272062 -516.49709 0 1423700 -516.49709 -516.49709 -0.0015952151 -0.0045619206 -0.0027411605 0.0025174357 -516.49709 0 1423800 -516.49709 -516.49709 -0.0001262125 -0.00039370425 -0.00026235043 0.00027741717 -516.49709 0 1423900 -516.49709 -516.49709 9.4810443e-06 3.5655135e-05 5.8205624e-05 -6.5417626e-05 -516.49709 0 1424000 -516.49709 -516.49709 -2.9290997e-07 -3.8947339e-07 -3.9975079e-07 -8.9505723e-08 -516.49709 0 1424060 -516.49709 -516.49709 -5.8597003e-09 -1.8610941e-08 -3.8855167e-09 4.917357e-09 -516.49709 0 Loop time of 0.404183 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.494155254 -516.497088433 -516.497088433 Force two-norm initial, final = 0.888132 2.25678e-11 Force max component initial, final = 0.631555 1.47891e-11 Final line search alpha, max atom move = 1 1.47891e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32614 | 0.32614 | 0.32614 | 0.0 | 80.69 Neigh | 0.018413 | 0.018413 | 0.018413 | 0.0 | 4.56 Comm | 0.014958 | 0.014958 | 0.014958 | 0.0 | 3.70 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.15 Other | | 0.04395 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9415 ave 9415 max 9415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9415 Ave neighs/atom = 81.1638 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424060 -516.51424 -516.51424 17.418615 1034.1666 62.009158 -1043.9199 -516.51424 0 1424100 -516.52007 -516.52007 171.66009 218.87772 205.30295 90.799586 -516.52007 0 1424200 -516.52081 -516.52081 1.2682574 14.309521 -9.1830845 -1.3216648 -516.52081 0 1424300 -516.52082 -516.52082 -5.4187476 -5.8141641 -15.071914 4.629835 -516.52082 0 1424400 -516.52082 -516.52082 0.030483722 0.030967047 0.038576921 0.021907197 -516.52082 0 1424500 -516.52082 -516.52082 -0.021126826 -0.015341417 -0.004024194 -0.044014867 -516.52082 0 1424600 -516.52082 -516.52082 -0.0063747619 -0.0086962634 0.0016013112 -0.012029333 -516.52082 0 1424700 -516.52082 -516.52082 -0.0027895091 -0.0010328487 -0.0052727334 -0.0020629452 -516.52082 0 1424800 -516.52082 -516.52082 5.2846198e-05 0.00011375852 -0.00053559959 0.00058037966 -516.52082 0 1424900 -516.52082 -516.52082 -1.0258566e-06 -5.4142038e-07 -1.9695194e-06 -5.6662992e-07 -516.52082 0 1424903 -516.52082 -516.52082 -4.7669034e-09 -1.1118475e-07 -7.3633245e-09 1.0424737e-07 -516.52082 0 Loop time of 0.408926 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.514242656 -516.520820175 -516.520820175 Force two-norm initial, final = 1.1991 3.42175e-10 Force max component initial, final = 0.829737 9.21333e-11 Final line search alpha, max atom move = 1 9.21333e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31135 | 0.31135 | 0.31135 | 0.0 | 76.14 Neigh | 0.034751 | 0.034751 | 0.034751 | 0.0 | 8.50 Comm | 0.01677 | 0.01677 | 0.01677 | 0.0 | 4.10 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.17 Other | | 0.04524 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424903 -516.56874 -516.56874 -115.56107 874.27944 22.184553 -1243.1472 -516.56874 0 1425000 -516.57798 -516.57798 94.643195 45.494556 107.87042 130.56461 -516.57798 0 1425100 -516.57801 -516.57801 6.4686347 8.0921425 5.383567 5.9301947 -516.57801 0 1425200 -516.57802 -516.57802 -0.13633901 -0.2630936 -0.015211092 -0.13071233 -516.57802 0 1425300 -516.57802 -516.57802 0.4529173 0.99373468 0.38416112 -0.019143894 -516.57802 0 1425400 -516.57802 -516.57802 0.023956766 0.052664595 -0.026308373 0.045514074 -516.57802 0 1425500 -516.57802 -516.57802 0.011843597 0.0064701512 0.017734878 0.011325763 -516.57802 0 1425600 -516.57802 -516.57802 4.269699e-05 9.2653213e-05 4.3341797e-05 -7.9040399e-06 -516.57802 0 1425700 -516.57802 -516.57802 -3.1931429e-09 -5.8076378e-08 -7.2465088e-09 5.5743458e-08 -516.57802 0 1425800 -516.57802 -516.57802 -5.0739409e-09 -2.8292989e-09 -4.3161598e-09 -8.076364e-09 -516.57802 0 1425818 -516.57802 -516.57802 5.3419455e-10 3.1221905e-10 1.2592599e-09 3.110468e-11 -516.57802 0 Loop time of 0.431785 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 = -516.568736022 -516.578017076 -516.578017076 Force two-norm initial, final = 1.2495 2.10559e-12 Force max component initial, final = 0.987724 1.00011e-12 Final line search alpha, max atom move = 1 1.00011e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34273 | 0.34273 | 0.34273 | 0.0 | 79.38 Neigh | 0.02059 | 0.02059 | 0.02059 | 0.0 | 4.77 Comm | 0.01706 | 0.01706 | 0.01706 | 0.0 | 3.95 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.17 Other | | 0.05052 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 79 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 : 1425818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425818 -516.66045 -516.66045 -319.60461 498.2091 -3.0203046 -1454.0026 -516.66045 0 1425900 -516.67133 -516.67133 -10.778225 67.1482 -54.439032 -45.043845 -516.67133 0 1426000 -516.67146 -516.67146 -3.3455366 -4.4090284 4.2719492 -9.8995307 -516.67146 0 1426100 -516.67147 -516.67147 -1.1448316 0.64100361 -2.2905176 -1.7849807 -516.67147 0 1426200 -516.67147 -516.67147 0.025577687 0.15425502 -0.32905234 0.25153038 -516.67147 0 1426269 -516.67147 -516.67147 0.0075830632 0.0044137062 0.0076490938 0.01068639 -516.67147 0 Loop time of 0.236873 on 1 procs for 451 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 = -516.660452503 -516.671468086 -516.671468086 Force two-norm initial, final = 1.27827 1.19898e-05 Force max component initial, final = 1.15467 8.48767e-06 Final line search alpha, max atom move = 1 8.48767e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17577 | 0.17577 | 0.17577 | 0.0 | 74.20 Neigh | 0.023519 | 0.023519 | 0.023519 | 0.0 | 9.93 Comm | 0.010118 | 0.010118 | 0.010118 | 0.0 | 4.27 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.16 Other | | 0.02704 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426269 -516.78047 -516.78047 -392.74521 92.230739 94.759051 -1365.2254 -516.78047 0 1426300 -516.78798 -516.78798 188.97118 146.49499 130.05471 290.36385 -516.78798 0 1426400 -516.78867 -516.78867 11.166611 13.799921 -9.851419 29.551332 -516.78867 0 1426500 -516.78872 -516.78872 -0.21829862 -1.13144 -0.39032084 0.866865 -516.78872 0 1426600 -516.78872 -516.78872 -0.00070533153 0.49911669 -0.049426373 -0.45180631 -516.78872 0 1426700 -516.78872 -516.78872 0.0004053075 -0.0018758888 0.0016949659 0.0013968454 -516.78872 0 1426800 -516.78872 -516.78872 3.7625033e-05 -0.00034641847 0.0002843283 0.00017496527 -516.78872 0 1426874 -516.78872 -516.78872 -2.1265521e-06 -9.0280186e-05 7.1755019e-06 7.6725028e-05 -516.78872 0 Loop time of 0.313781 on 1 procs for 605 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 = -516.780467402 -516.788715586 -516.788715586 Force two-norm initial, final = 1.14735 9.44516e-08 Force max component initial, final = 1.08359 7.16216e-08 Final line search alpha, max atom move = 1 7.16216e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23445 | 0.23445 | 0.23445 | 0.0 | 74.72 Neigh | 0.029677 | 0.029677 | 0.029677 | 0.0 | 9.46 Comm | 0.013368 | 0.013368 | 0.013368 | 0.0 | 4.26 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.17 Other | | 0.03566 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 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 : 1426874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426874 -516.90845 -516.90845 -480.3904 -369.7313 202.35136 -1273.7913 -516.90845 0 1426900 -516.91403 -516.91403 -31.676074 -10.954546 -56.383288 -27.690389 -516.91403 0 1427000 -516.91459 -516.91459 3.0205404 16.008673 1.7577016 -8.704753 -516.91459 0 1427100 -516.91461 -516.91461 -0.67577817 -1.2147677 1.3626938 -2.1752606 -516.91461 0 1427200 -516.91461 -516.91461 -0.036623754 -1.5637382 0.22351914 1.2303478 -516.91461 0 1427300 -516.91461 -516.91461 -0.00026172681 -0.0033924728 -0.0028990855 0.0055063778 -516.91461 0 1427400 -516.91461 -516.91461 5.9706603e-05 -0.00021594407 0.00029425599 0.0001008079 -516.91461 0 1427500 -516.91461 -516.91461 4.6560668e-07 3.5051678e-07 1.7561584e-07 8.7068743e-07 -516.91461 0 1427572 -516.91461 -516.91461 -3.7935833e-08 -3.0470816e-08 -3.6543954e-08 -4.6792728e-08 -516.91461 0 Loop time of 0.335578 on 1 procs for 698 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.908449773 -516.914605453 -516.914605453 Force two-norm initial, final = 1.11705 5.34495e-11 Force max component initial, final = 1.01058 3.71261e-11 Final line search alpha, max atom move = 1 3.71261e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2623 | 0.2623 | 0.2623 | 0.0 | 78.16 Neigh | 0.019781 | 0.019781 | 0.019781 | 0.0 | 5.89 Comm | 0.013628 | 0.013628 | 0.013628 | 0.0 | 4.06 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.17 Other | | 0.03921 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 1427572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427572 -517.0261 -517.0261 -442.63059 -585.21125 304.18753 -1046.868 -517.0261 0 1427600 -517.02944 -517.02944 -91.952741 109.66802 -277.41172 -108.11452 -517.02944 0 1427700 -517.02979 -517.02979 -2.2367747 -0.78901084 -2.6559704 -3.2653429 -517.02979 0 1427800 -517.02979 -517.02979 -2.1375956 -3.9702584 -3.377294 0.93476546 -517.02979 0 1427900 -517.02979 -517.02979 -2.637692 -2.3677545 -2.0449343 -3.5003872 -517.02979 0 1428000 -517.02979 -517.02979 -0.0087888497 -0.0086683893 -0.012809801 -0.0048883584 -517.02979 0 1428061 -517.02979 -517.02979 1.9883566e-05 0.00031526795 -0.00042679868 0.00017118143 -517.02979 0 Loop time of 0.24396 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.026097243 -517.029792553 -517.029792553 Force two-norm initial, final = 1.0192 6.14214e-07 Force max component initial, final = 0.830255 3.38324e-07 Final line search alpha, max atom move = 1 3.38324e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18595 | 0.18595 | 0.18595 | 0.0 | 76.22 Neigh | 0.019364 | 0.019364 | 0.019364 | 0.0 | 7.94 Comm | 0.010216 | 0.010216 | 0.010216 | 0.0 | 4.19 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.16 Other | | 0.02795 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9397 Ave neighs/atom = 81.0086 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428061 -517.11256 -517.11256 -432.93035 -861.99905 377.32117 -814.11318 -517.11256 0 1428100 -517.11461 -517.11461 -16.119512 -101.57517 14.817396 38.399239 -517.11461 0 1428200 -517.11469 -517.11469 2.1886002 4.2074188 0.72141744 1.6369643 -517.11469 0 1428300 -517.1147 -517.1147 0.57129437 -0.3968316 0.27197383 1.8387409 -517.1147 0 1428400 -517.1147 -517.1147 0.25236317 0.51464049 0.063514774 0.17893425 -517.1147 0 1428500 -517.1147 -517.1147 -0.28058352 0.062851697 -0.32376622 -0.58083604 -517.1147 0 1428600 -517.1147 -517.1147 -0.13906887 -0.29632849 -0.22792418 0.10704607 -517.1147 0 1428700 -517.1147 -517.1147 -0.05580507 0.0045555181 -0.17666599 0.0046952665 -517.1147 0 1428800 -517.1147 -517.1147 -0.018162415 -0.098637888 -0.0017663132 0.045916955 -517.1147 0 1428900 -517.1147 -517.1147 -0.00013003198 0.00018160625 -0.00026640749 -0.00030529469 -517.1147 0 1429000 -517.1147 -517.1147 -2.7792947e-06 -1.6641432e-06 -9.4951276e-07 -5.7242283e-06 -517.1147 0 1429100 -517.1147 -517.1147 -7.378346e-07 -6.6997892e-07 -8.1043862e-07 -7.3308626e-07 -517.1147 0 1429132 -517.1147 -517.1147 4.7934969e-07 4.4136134e-07 3.4148604e-07 6.5520168e-07 -517.1147 0 Loop time of 0.528452 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.112560399 -517.114695303 -517.114695303 Force two-norm initial, final = 1.00856 8.23201e-10 Force max component initial, final = 0.68346 5.19485e-10 Final line search alpha, max atom move = 1 5.19485e-10 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42883 | 0.42883 | 0.42883 | 0.0 | 81.15 Neigh | 0.013147 | 0.013147 | 0.013147 | 0.0 | 2.49 Comm | 0.02042 | 0.02042 | 0.02042 | 0.0 | 3.86 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.04 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.18 Other | | 0.06493 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429132 -517.15644 -517.15644 -291.0864 -860.96699 465.13255 -477.42477 -517.15644 0 1429200 -517.15721 -517.15721 -14.506147 -29.09607 -2.9017135 -11.520658 -517.15721 0 1429300 -517.15722 -517.15722 -0.33962471 -0.38895119 -0.30671491 -0.32320802 -517.15722 0 1429400 -517.15722 -517.15722 -0.0020524771 0.16919395 -0.018592626 -0.15675875 -517.15722 0 1429500 -517.15722 -517.15722 -5.4184693e-05 -0.0028408953 -0.0032196396 0.0058979808 -517.15722 0 1429600 -517.15722 -517.15722 1.8871795e-06 -2.1975744e-06 8.9118246e-06 -1.0527118e-06 -517.15722 0 1429700 -517.15722 -517.15722 1.7877125e-08 7.8282524e-08 6.5808851e-08 -9.046e-08 -517.15722 0 1429795 -517.15722 -517.15722 6.7811526e-10 -2.0276183e-10 5.3422343e-10 1.7028842e-09 -517.15722 0 Loop time of 0.316415 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.156441415 -517.157220605 -517.157220605 Force two-norm initial, final = 0.870855 2.36929e-12 Force max component initial, final = 0.682486 1.34982e-12 Final line search alpha, max atom move = 1 1.34982e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25846 | 0.25846 | 0.25846 | 0.0 | 81.68 Neigh | 0.010783 | 0.010783 | 0.010783 | 0.0 | 3.41 Comm | 0.011586 | 0.011586 | 0.011586 | 0.0 | 3.66 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.17 Other | | 0.03495 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 1429795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429795 -517.15306 -517.15306 4.808657 -565.95965 612.80316 -32.417541 -517.15306 0 1429800 -517.15319 -517.15319 22.59317 6.5121196 32.422947 28.844443 -517.15319 0 1429900 -517.15319 -517.15319 -0.0046169655 -0.045435397 -0.035211967 0.066796468 -517.15319 0 1430000 -517.15319 -517.15319 -0.0022902988 -0.0023018149 -0.0017894222 -0.0027796594 -517.15319 0 1430100 -517.15319 -517.15319 -7.6176911e-07 9.6322969e-06 -1.5070083e-05 3.1524786e-06 -517.15319 0 1430200 -517.15319 -517.15319 5.8983416e-07 4.6061154e-07 2.6417284e-07 1.0447181e-06 -517.15319 0 1430285 -517.15319 -517.15319 -1.0226573e-09 1.183649e-10 5.4596587e-09 -8.6459955e-09 -517.15319 0 Loop time of 0.244161 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.153059071 -517.153190984 -517.153190984 Force two-norm initial, final = 0.661683 9.57216e-12 Force max component initial, final = 0.485695 6.85275e-12 Final line search alpha, max atom move = 1 6.85275e-12 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20648 | 0.20648 | 0.20648 | 0.0 | 84.57 Neigh | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.21 Comm | 0.0085282 | 0.0085282 | 0.0085282 | 0.0 | 3.49 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.04 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.17 Other | | 0.02814 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1430285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430285 -517.19151 -517.19151 -254.84899 -124.53268 -244.20317 -395.81112 -517.19151 0 1430300 -517.1919 -517.1919 -205.01951 -178.20851 -233.18994 -203.6601 -517.1919 0 1430400 -517.19197 -517.19197 -7.9938349 -11.695281 2.1717105 -14.457934 -517.19197 0 1430500 -517.19198 -517.19198 1.3790261 3.548778 -0.11774119 0.70604132 -517.19198 0 1430600 -517.19198 -517.19198 0.16097283 0.36192786 -0.079308579 0.20029921 -517.19198 0 1430700 -517.19198 -517.19198 0.0097286877 0.0076103436 0.010861588 0.010714131 -517.19198 0 1430800 -517.19198 -517.19198 4.0847914e-05 5.298569e-05 3.8034426e-05 3.1523625e-05 -517.19198 0 1430900 -517.19198 -517.19198 -5.7707102e-07 -3.6696179e-07 -5.5903813e-07 -8.0521315e-07 -517.19198 0 1431000 -517.19198 -517.19198 -3.1641623e-09 -4.425533e-09 5.0461585e-09 -1.0113112e-08 -517.19198 0 1431011 -517.19198 -517.19198 1.7417298e-09 8.7769557e-10 4.4325667e-09 -8.5072727e-11 -517.19198 0 Loop time of 0.373802 on 1 procs for 726 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 = -517.191510243 -517.19197614 -517.19197614 Force two-norm initial, final = 0.395038 5.05642e-12 Force max component initial, final = 0.313713 3.51286e-12 Final line search alpha, max atom move = 1 3.51286e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29956 | 0.29956 | 0.29956 | 0.0 | 80.14 Neigh | 0.018076 | 0.018076 | 0.018076 | 0.0 | 4.84 Comm | 0.014043 | 0.014043 | 0.014043 | 0.0 | 3.76 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.17 Other | | 0.04137 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1431011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431011 -517.14948 -517.14948 273.99345 -334.7893 709.94714 446.8225 -517.14948 0 1431100 -517.15012 -517.15012 -9.4633786 -8.746817 -10.626749 -9.0165696 -517.15012 0 1431200 -517.15013 -517.15013 -0.22599114 -0.67242391 0.33157329 -0.3371228 -517.15013 0 1431300 -517.15013 -517.15013 -0.046534691 -0.021784136 -0.045351604 -0.072468334 -517.15013 0 1431400 -517.15013 -517.15013 0.022976107 0.026312258 0.021364953 0.021251111 -517.15013 0 1431500 -517.15013 -517.15013 0.019835909 0.024649202 0.0086608787 0.026197645 -517.15013 0 1431600 -517.15013 -517.15013 0.010633059 0.008206691 0.014910688 0.0087817969 -517.15013 0 1431700 -517.15013 -517.15013 0.0003151799 0.00081689796 8.7419617e-05 4.122213e-05 -517.15013 0 1431800 -517.15013 -517.15013 2.4281853e-07 1.2496152e-06 -6.6918658e-07 1.4802691e-07 -517.15013 0 1431900 -517.15013 -517.15013 -9.1022655e-09 3.5961023e-08 -9.9434562e-09 -5.3324363e-08 -517.15013 0 1431905 -517.15013 -517.15013 1.3709e-09 -4.8830225e-10 4.3019767e-09 2.9902559e-10 -517.15013 0 Loop time of 0.390177 on 1 procs for 894 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 = -517.149479191 -517.150127306 -517.150127306 Force two-norm initial, final = 0.724249 7.09625e-12 Force max component initial, final = 0.562618 3.40883e-12 Final line search alpha, max atom move = 1 3.40883e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31914 | 0.31914 | 0.31914 | 0.0 | 81.79 Neigh | 0.0065827 | 0.0065827 | 0.0065827 | 0.0 | 1.69 Comm | 0.015322 | 0.015322 | 0.015322 | 0.0 | 3.93 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.19 Other | | 0.04827 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1431905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431905 -517.0735 -517.0735 445.94338 -222.6688 734.57294 825.926 -517.0735 0 1432000 -517.07533 -517.07533 -2.0250975 -2.2187466 -1.7807293 -2.0758165 -517.07533 0 1432100 -517.07534 -517.07534 -0.1588739 -1.0260123 -0.36998125 0.91937186 -517.07534 0 1432200 -517.07534 -517.07534 -0.62276066 -0.95158919 -0.62366075 -0.29303205 -517.07534 0 1432300 -517.07534 -517.07534 -0.017930703 0.016874805 -0.019583307 -0.051083607 -517.07534 0 1432400 -517.07534 -517.07534 2.7568219e-05 0.0003912683 -0.0002081879 -0.00010037574 -517.07534 0 1432500 -517.07534 -517.07534 4.3488232e-07 2.2967915e-06 -1.6236965e-06 6.3155198e-07 -517.07534 0 1432600 -517.07534 -517.07534 7.7451287e-09 1.3120112e-08 4.1936026e-09 5.9216713e-09 -517.07534 0 1432700 -517.07534 -517.07534 1.6282492e-09 1.4858532e-09 5.1279668e-09 -1.7290724e-09 -517.07534 0 1432709 -517.07534 -517.07534 1.3325613e-09 -6.8361853e-10 2.1128489e-09 2.5684535e-09 -517.07534 0 Loop time of 0.390141 on 1 procs for 804 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 = -517.07349628 -517.07534221 -517.07534221 Force two-norm initial, final = 0.914604 4.55815e-12 Force max component initial, final = 0.654621 2.03579e-12 Final line search alpha, max atom move = 1 2.03579e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30351 | 0.30351 | 0.30351 | 0.0 | 77.80 Neigh | 0.021015 | 0.021015 | 0.021015 | 0.0 | 5.39 Comm | 0.016283 | 0.016283 | 0.016283 | 0.0 | 4.17 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.18 Other | | 0.04852 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1432709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432709 -516.97563 -516.97563 595.55358 -59.958242 724.38706 1122.2319 -516.97563 0 1432800 -516.97906 -516.97906 -34.864553 21.838318 -55.283405 -71.148574 -516.97906 0 1432900 -516.9791 -516.9791 2.3864134 1.1681672 6.469246 -0.47817309 -516.9791 0 1433000 -516.9791 -516.9791 -0.040452997 0.0032368781 -0.069251676 -0.055344192 -516.9791 0 1433100 -516.9791 -516.9791 0.014756301 0.014419726 0.01373981 0.016109369 -516.9791 0 1433144 -516.9791 -516.9791 0.019043848 0.038209447 0.0092466211 0.0096754766 -516.9791 0 Loop time of 0.20697 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 = -516.97562687 -516.979100071 -516.979100071 Force two-norm initial, final = 1.09281 3.38345e-05 Force max component initial, final = 0.889677 3.03052e-05 Final line search alpha, max atom move = 1 3.03052e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1568 | 0.1568 | 0.1568 | 0.0 | 75.76 Neigh | 0.016969 | 0.016969 | 0.016969 | 0.0 | 8.20 Comm | 0.0087893 | 0.0087893 | 0.0087893 | 0.0 | 4.25 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.05 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.17 Other | | 0.02395 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9395 ave 9395 max 9395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9395 Ave neighs/atom = 80.9914 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 : 1433144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433144 -516.8724 -516.8724 697.93287 132.98499 622.58358 1338.23 -516.8724 0 1433200 -516.8774 -516.8774 -16.34051 62.547704 -34.327465 -77.24177 -516.8774 0 1433300 -516.87769 -516.87769 26.110716 29.441676 58.42138 -9.5309084 -516.87769 0 1433400 -516.87771 -516.87771 -0.73836298 1.2096154 0.48714268 -3.911847 -516.87771 0 1433500 -516.87771 -516.87771 0.0097510235 -0.080868603 0.11970065 -0.0095789741 -516.87771 0 1433598 -516.87771 -516.87771 -0.052642653 -0.034655624 -0.094480988 -0.028791348 -516.87771 0 Loop time of 0.247687 on 1 procs for 454 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.872396604 -516.877710042 -516.877710042 Force two-norm initial, final = 1.21795 8.36989e-05 Force max component initial, final = 1.06127 7.49526e-05 Final line search alpha, max atom move = 1 7.49526e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1763 | 0.1763 | 0.1763 | 0.0 | 71.18 Neigh | 0.030533 | 0.030533 | 0.030533 | 0.0 | 12.33 Comm | 0.011307 | 0.011307 | 0.011307 | 0.0 | 4.56 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.16 Other | | 0.02909 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433598 -516.78256 -516.78256 869.16893 502.49706 529.50441 1575.5053 -516.78256 0 1433600 -516.78298 -516.78298 -7.2965885 196.13967 164.62247 -382.65191 -516.78298 0 1433700 -516.79097 -516.79097 15.397933 12.194611 2.5252283 31.473961 -516.79097 0 1433800 -516.79102 -516.79102 -3.3384411 -0.38130571 -7.1572991 -2.4767186 -516.79102 0 1433900 -516.79102 -516.79102 -0.29418043 -0.090731802 -0.18052087 -0.61128862 -516.79102 0 1434000 -516.79102 -516.79102 0.064552879 0.521435 -0.30399585 -0.023780518 -516.79102 0 1434100 -516.79102 -516.79102 -0.00695981 -0.0087038842 -0.038377612 0.026202066 -516.79102 0 1434200 -516.79102 -516.79102 -0.036049195 -0.0076843231 -0.013253961 -0.087209302 -516.79102 0 1434300 -516.79102 -516.79102 -0.0032960782 -0.0062960599 -0.0038162054 0.00022403084 -516.79102 0 1434400 -516.79102 -516.79102 -0.000222766 0.0004177753 0.00083541495 -0.0019214882 -516.79102 0 1434500 -516.79102 -516.79102 -4.0037249e-06 -6.7388935e-06 -4.9547436e-06 -3.1753766e-07 -516.79102 0 1434534 -516.79102 -516.79102 -6.5258625e-07 -2.5256132e-07 1.0532791e-07 -1.8105253e-06 -516.79102 0 Loop time of 0.439835 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.782560148 -516.791018212 -516.791018212 Force two-norm initial, final = 1.42978 1.47309e-09 Force max component initial, final = 1.24997 1.43667e-09 Final line search alpha, max atom move = 1 1.43667e-09 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34007 | 0.34007 | 0.34007 | 0.0 | 77.32 Neigh | 0.02671 | 0.02671 | 0.02671 | 0.0 | 6.07 Comm | 0.01864 | 0.01864 | 0.01864 | 0.0 | 4.24 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.04 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.17 Other | | 0.05348 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1434534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434534 -516.72883 -516.72883 995.155 875.86037 433.59047 1676.0142 -516.72883 0 1434600 -516.73903 -516.73903 -239.3854 -225.03591 -148.70664 -344.41365 -516.73903 0 1434700 -516.73952 -516.73952 -127.88896 -135.12756 -102.11111 -146.42821 -516.73952 0 1434800 -516.73953 -516.73953 -0.26057225 1.2116151 -1.4049945 -0.58833734 -516.73953 0 1434900 -516.73953 -516.73953 -0.019075698 -0.090109462 0.0147238 0.018158568 -516.73953 0 1435000 -516.73953 -516.73953 0.0023990808 -0.00098387824 -0.00073781921 0.0089189399 -516.73953 0 1435100 -516.73953 -516.73953 0.0022581906 0.0052031461 -0.00041709917 0.0019885249 -516.73953 0 1435200 -516.73953 -516.73953 0.00010392588 -6.6176218e-05 -0.00022788337 0.00060583722 -516.73953 0 1435300 -516.73953 -516.73953 1.138133e-08 -3.3359412e-06 2.160391e-06 1.2096942e-06 -516.73953 0 1435376 -516.73953 -516.73953 -1.0842263e-08 -2.8210103e-08 5.4477984e-08 -5.879467e-08 -516.73953 0 Loop time of 0.388176 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.728830451 -516.739532336 -516.739532336 Force two-norm initial, final = 1.59445 7.02621e-11 Force max component initial, final = 1.33054 4.66871e-11 Final line search alpha, max atom move = 1 4.66871e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30098 | 0.30098 | 0.30098 | 0.0 | 77.54 Neigh | 0.023716 | 0.023716 | 0.023716 | 0.0 | 6.11 Comm | 0.016285 | 0.016285 | 0.016285 | 0.0 | 4.20 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.17 Other | | 0.0464 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435376 -516.71383 -516.71383 611.19672 578.28042 257.18086 998.12889 -516.71383 0 1435400 -516.71719 -516.71719 158.59937 292.25811 61.709473 121.83053 -516.71719 0 1435500 -516.71773 -516.71773 2.4687425 -21.34502 12.747653 16.003594 -516.71773 0 1435600 -516.71773 -516.71773 0.73237214 0.22576584 2.0199674 -0.048616883 -516.71773 0 1435700 -516.71773 -516.71773 0.3593236 1.0477352 0.7782208 -0.74798519 -516.71773 0 1435800 -516.71773 -516.71773 -0.5067648 -0.57963151 -1.2571467 0.31648381 -516.71773 0 1435900 -516.71773 -516.71773 -0.1987959 0.10368853 -0.40084628 -0.29922996 -516.71773 0 1436000 -516.71773 -516.71773 -0.014462355 -0.022767673 0.011300485 -0.031919878 -516.71773 0 1436100 -516.71773 -516.71773 0.0015547455 -0.0123668 -0.01280626 0.029837297 -516.71773 0 1436200 -516.71773 -516.71773 -3.9532909e-06 -0.00010647917 0.0001242292 -2.9609904e-05 -516.71773 0 1436300 -516.71773 -516.71773 -2.9167291e-06 -2.7782705e-06 -2.4689355e-06 -3.5029814e-06 -516.71773 0 1436400 -516.71773 -516.71773 2.0314412e-09 1.0672705e-08 4.2819129e-09 -8.8602942e-09 -516.71773 0 1436430 -516.71773 -516.71773 -4.1550263e-10 -9.4503473e-10 -1.2930892e-09 9.9161603e-10 -516.71773 0 Loop time of 0.452295 on 1 procs for 1054 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.713832862 -516.717732518 -516.717732518 Force two-norm initial, final = 0.969438 3.15897e-12 Force max component initial, final = 0.792993 1.02789e-12 Final line search alpha, max atom move = 1 1.02789e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35583 | 0.35583 | 0.35583 | 0.0 | 78.67 Neigh | 0.019786 | 0.019786 | 0.019786 | 0.0 | 4.37 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 4.15 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.17 Other | | 0.05696 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9427 ave 9427 max 9427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9427 Ave neighs/atom = 81.2672 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 : 1436430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436430 -516.71374 -516.71374 147.53802 125.51798 62.023083 255.07299 -516.71374 0 1436500 -516.71394 -516.71394 7.3903354 -1.1274379 10.19603 13.102415 -516.71394 0 1436600 -516.71395 -516.71395 -0.014174424 -0.020721415 -0.39096365 0.3691618 -516.71395 0 1436700 -516.71395 -516.71395 -0.047229207 -0.055826856 -0.01720827 -0.068652495 -516.71395 0 1436800 -516.71395 -516.71395 -0.0026531457 -0.0024624438 -0.0031313535 -0.0023656397 -516.71395 0 1436900 -516.71395 -516.71395 5.0479285e-07 -4.4294299e-06 -3.2288853e-06 9.1726937e-06 -516.71395 0 1436997 -516.71395 -516.71395 -9.3248569e-09 5.9469345e-08 3.3201706e-08 -1.2064562e-07 -516.71395 0 Loop time of 0.237557 on 1 procs for 567 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 = -516.71373545 -516.713945767 -516.713945767 Force two-norm initial, final = 0.237097 1.1169e-10 Force max component initial, final = 0.202749 9.59006e-11 Final line search alpha, max atom move = 1 9.59006e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18635 | 0.18635 | 0.18635 | 0.0 | 78.45 Neigh | 0.010982 | 0.010982 | 0.010982 | 0.0 | 4.62 Comm | 0.010029 | 0.010029 | 0.010029 | 0.0 | 4.22 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.03 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.18 Other | | 0.0297 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436997 -516.72426 -516.72426 -355.08298 -390.68661 -184.03961 -490.52271 -516.72426 0 1437000 -516.72464 -516.72464 -580.74508 99.353934 -798.39837 -1043.1908 -516.72464 0 1437100 -516.72545 -516.72545 -23.141119 -29.891131 -0.19226648 -39.339961 -516.72545 0 1437200 -516.72546 -516.72546 0.50418056 0.064647053 0.84274546 0.60514917 -516.72546 0 1437300 -516.72546 -516.72546 -0.24743359 -0.39729451 -0.11590198 -0.22910427 -516.72546 0 1437400 -516.72546 -516.72546 -0.0078190294 -0.0028687688 -0.038830574 0.018242255 -516.72546 0 1437500 -516.72546 -516.72546 -2.3717498e-05 -8.4092062e-05 5.3526728e-05 -4.0587159e-05 -516.72546 0 1437600 -516.72546 -516.72546 -1.0811131e-07 -4.761988e-07 3.413389e-07 -1.8947404e-07 -516.72546 0 1437700 -516.72546 -516.72546 -1.5875473e-09 3.4955294e-09 -1.7481319e-08 9.2231475e-09 -516.72546 0 1437730 -516.72546 -516.72546 -1.2344143e-09 -8.9066326e-09 1.4242784e-09 3.7791111e-09 -516.72546 0 Loop time of 0.330775 on 1 procs for 733 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 = -516.724260258 -516.725463899 -516.725463899 Force two-norm initial, final = 0.538563 8.29876e-12 Force max component initial, final = 0.389946 7.07951e-12 Final line search alpha, max atom move = 1 7.07951e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25965 | 0.25965 | 0.25965 | 0.0 | 78.50 Neigh | 0.017549 | 0.017549 | 0.017549 | 0.0 | 5.31 Comm | 0.01347 | 0.01347 | 0.01347 | 0.0 | 4.07 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.17 Other | | 0.03943 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437730 -516.75172 -516.75172 -737.03312 -766.64173 -367.59584 -1076.8618 -516.75172 0 1437800 -516.75716 -516.75716 12.417479 11.940258 11.662471 13.649706 -516.75716 0 1437900 -516.75723 -516.75723 -1.5448159 -1.1742701 -1.0488623 -2.4113154 -516.75723 0 1438000 -516.75723 -516.75723 -0.58629349 -1.0206417 -0.38370775 -0.35453101 -516.75723 0 1438100 -516.75723 -516.75723 -0.0030289035 -0.014110994 0.14266001 -0.13763573 -516.75723 0 1438126 -516.75723 -516.75723 0.11993524 0.231839 0.031835929 0.096130792 -516.75723 0 Loop time of 0.193959 on 1 procs for 396 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 = -516.751719132 -516.757233201 -516.757233201 Force two-norm initial, final = 1.13109 0.00020154 Force max component initial, final = 0.855831 0.000184206 Final line search alpha, max atom move = 1 0.000184206 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14189 | 0.14189 | 0.14189 | 0.0 | 73.16 Neigh | 0.021191 | 0.021191 | 0.021191 | 0.0 | 10.93 Comm | 0.0084343 | 0.0084343 | 0.0084343 | 0.0 | 4.35 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.15 Other | | 0.02208 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438126 -516.81193 -516.81193 -946.85462 -836.50879 -544.25546 -1459.7996 -516.81193 0 1438200 -516.82144 -516.82144 3.2290649 -0.63802732 5.5296519 4.79557 -516.82144 0 1438300 -516.82158 -516.82158 1.18836 0.05359366 1.8688503 1.6426359 -516.82158 0 1438400 -516.82158 -516.82158 0.1542465 0.36106459 0.31478049 -0.21310557 -516.82158 0 1438500 -516.82158 -516.82158 -0.26726637 -0.72268368 0.30586707 -0.38498252 -516.82158 0 1438600 -516.82158 -516.82158 -0.030587003 -0.040703963 -0.035948125 -0.01510892 -516.82158 0 1438700 -516.82158 -516.82158 -9.4580801e-05 -1.6083163e-06 -0.00018838073 -9.3753357e-05 -516.82158 0 1438800 -516.82158 -516.82158 5.0199941e-06 6.6981247e-06 4.8823734e-06 3.479484e-06 -516.82158 0 1438900 -516.82158 -516.82158 -5.9607069e-08 -7.383253e-08 -5.0596652e-08 -5.4392024e-08 -516.82158 0 1438946 -516.82158 -516.82158 4.4949823e-09 -2.811728e-09 6.8364568e-09 9.4602182e-09 -516.82158 0 Loop time of 0.375694 on 1 procs for 820 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.811927133 -516.821581775 -516.821581775 Force two-norm initial, final = 1.46126 1.04327e-11 Force max component initial, final = 1.15953 7.51232e-12 Final line search alpha, max atom move = 1 7.51232e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29321 | 0.29321 | 0.29321 | 0.0 | 78.05 Neigh | 0.020708 | 0.020708 | 0.020708 | 0.0 | 5.51 Comm | 0.015604 | 0.015604 | 0.015604 | 0.0 | 4.15 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.18 Other | | 0.04539 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 1438946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438946 -516.90495 -516.90495 -769.58346 -412.31516 -623.25847 -1273.1768 -516.90495 0 1439000 -516.91114 -516.91114 -30.811705 -18.050925 -23.167667 -51.216524 -516.91114 0 1439100 -516.91141 -516.91141 9.789764 17.187016 3.3455075 8.8367685 -516.91141 0 1439200 -516.91142 -516.91142 3.1209481 6.6218039 1.3618222 1.3792183 -516.91142 0 1439300 -516.91142 -516.91142 -0.40454589 -0.35212312 -0.43283792 -0.42867664 -516.91142 0 1439400 -516.91142 -516.91142 -0.0015811239 -0.0013313139 0.014579678 -0.017991736 -516.91142 0 1439500 -516.91142 -516.91142 -0.013784922 -0.025409362 -0.0090849975 -0.006860406 -516.91142 0 1439600 -516.91142 -516.91142 0.0075166125 0.0094369646 0.014825565 -0.0017126916 -516.91142 0 1439700 -516.91142 -516.91142 1.7211606e-06 2.1749975e-05 8.1198781e-05 -9.7785274e-05 -516.91142 0 1439761 -516.91142 -516.91142 5.4357802e-08 2.6073485e-06 2.4111046e-07 -2.6853856e-06 -516.91142 0 Loop time of 0.371804 on 1 procs for 815 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.904949285 -516.911419515 -516.911419515 Force two-norm initial, final = 1.22227 3.03304e-09 Force max component initial, final = 1.01059 2.13125e-09 Final line search alpha, max atom move = 1 2.13125e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28232 | 0.28232 | 0.28232 | 0.0 | 75.93 Neigh | 0.029917 | 0.029917 | 0.029917 | 0.0 | 8.05 Comm | 0.015861 | 0.015861 | 0.015861 | 0.0 | 4.27 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.18 Other | | 0.04293 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 Neighbor list builds = 123 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439761 -517.00222 -517.00222 -632.72532 -120.88356 -708.585 -1068.7074 -517.00222 0 1439800 -517.00613 -517.00613 44.976016 75.370667 25.202119 34.355262 -517.00613 0 1439900 -517.00644 -517.00644 0.74684964 0.16849936 0.82707525 1.2449743 -517.00644 0 1440000 -517.00645 -517.00645 -0.35999987 1.8230972 0.49587386 -3.3989707 -517.00645 0 1440100 -517.00645 -517.00645 0.11197333 -0.014137824 0.27593866 0.074119151 -517.00645 0 1440200 -517.00645 -517.00645 -0.00022659625 -0.0012497603 -0.00020671604 0.00077668754 -517.00645 0 1440207 -517.00645 -517.00645 0.00068682131 0.00085640113 0.0011874291 1.6633708e-05 -517.00645 0 Loop time of 0.214875 on 1 procs for 446 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 = -517.002224814 -517.006445034 -517.006445034 Force two-norm initial, final = 1.06206 2.3198e-06 Force max component initial, final = 0.847861 9.41811e-07 Final line search alpha, max atom move = 1 9.41811e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16139 | 0.16139 | 0.16139 | 0.0 | 75.11 Neigh | 0.018797 | 0.018797 | 0.018797 | 0.0 | 8.75 Comm | 0.0093095 | 0.0093095 | 0.0093095 | 0.0 | 4.33 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.17 Other | | 0.02494 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1440207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440207 -517.08629 -517.08629 -491.08215 93.410533 -738.24727 -828.40972 -517.08629 0 1440300 -517.08874 -517.08874 7.1016981 1.8607959 1.8350674 17.609231 -517.08874 0 1440332 -517.08877 -517.08877 -2.4799304 -4.0149982 -2.7975436 -0.62724936 -517.08877 0 Loop time of 0.0825689 on 1 procs for 125 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -517.086290807 -517.088765684 -517.088765684 Force two-norm initial, final = 0.910992 0.0055173 Force max component initial, final = 0.656967 0.00318267 Final line search alpha, max atom move = 0.000244141 7.7702e-07 Iterations, force evaluations = 125 273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051722 | 0.051722 | 0.051722 | 0.0 | 62.64 Neigh | 0.019019 | 0.019019 | 0.019019 | 0.0 | 23.03 Comm | 0.0039804 | 0.0039804 | 0.0039804 | 0.0 | 4.82 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.02 Modify | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.12 Other | | 0.007737 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440332 -517.14387 -517.14387 -325.15207 269.48961 -708.95385 -535.99198 -517.14387 0 1440400 -517.14496 -517.14496 -9.1393893 9.0664071 -49.800236 13.31566 -517.14496 0 1440500 -517.14499 -517.14499 1.5019572 2.9579403 4.6722217 -3.1242904 -517.14499 0 1440600 -517.14499 -517.14499 -0.45337213 0.4078154 -0.62127425 -1.1466575 -517.14499 0 1440700 -517.14499 -517.14499 -0.067390038 -0.0079944974 -0.02545477 -0.16872085 -517.14499 0 1440800 -517.14499 -517.14499 0.016973855 0.047036972 0.0037128193 0.00017177519 -517.14499 0 1440900 -517.14499 -517.14499 0.0073914339 0.00030877993 0.025549763 -0.0036842413 -517.14499 0 1441000 -517.14499 -517.14499 0.00021857421 0.00060167922 7.389039e-05 -1.9846993e-05 -517.14499 0 1441100 -517.14499 -517.14499 -1.1678977e-05 -2.1252662e-05 -2.2275123e-06 -1.1556757e-05 -517.14499 0 1441191 -517.14499 -517.14499 -2.853035e-08 -3.9807545e-08 -2.2236463e-08 -2.3547043e-08 -517.14499 0 Loop time of 0.438516 on 1 procs for 859 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 = -517.143865571 -517.144986701 -517.144986701 Force two-norm initial, final = 0.750518 4.54407e-11 Force max component initial, final = 0.562071 3.15477e-11 Final line search alpha, max atom move = 1 3.15477e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3551 | 0.3551 | 0.3551 | 0.0 | 80.98 Neigh | 0.016068 | 0.016068 | 0.016068 | 0.0 | 3.66 Comm | 0.016237 | 0.016237 | 0.016237 | 0.0 | 3.70 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.16 Other | | 0.05028 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441191 -517.16479 -517.16479 -184.29292 373.7847 -694.73939 -231.92407 -517.16479 0 1441200 -517.16502 -517.16502 -3.3611177 -10.701823 4.5284222 -3.9099524 -517.16502 0 1441300 -517.16508 -517.16508 3.7797651 3.8077201 5.3959879 2.1355873 -517.16508 0 1441400 -517.16508 -517.16508 0.30121151 -0.27119662 0.70384213 0.47098903 -517.16508 0 1441500 -517.16508 -517.16508 0.14987592 0.14550121 0.34429437 -0.040167825 -517.16508 0 1441600 -517.16508 -517.16508 0.0083546593 0.005839556 0.005563652 0.01366077 -517.16508 0 1441665 -517.16508 -517.16508 -0.0020829487 0.0033805383 -0.0029566832 -0.0066727011 -517.16508 0 Loop time of 0.234589 on 1 procs for 474 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 = -517.164789179 -517.165081052 -517.165081052 Force two-norm initial, final = 0.654838 6.43204e-06 Force max component initial, final = 0.550699 5.28903e-06 Final line search alpha, max atom move = 1 5.28903e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19354 | 0.19354 | 0.19354 | 0.0 | 82.50 Neigh | 0.0048847 | 0.0048847 | 0.0048847 | 0.0 | 2.08 Comm | 0.0085149 | 0.0085149 | 0.0085149 | 0.0 | 3.63 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.17 Other | | 0.02719 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 1441665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441665 -517.14148 -517.14148 175.74206 816.71369 -540.80875 251.32124 -517.14148 0 1441700 -517.14185 -517.14185 13.926797 -2.5396261 9.8915277 34.428488 -517.14185 0 1441800 -517.14187 -517.14187 -1.3051741 -0.46680214 -2.1022804 -1.3464398 -517.14187 0 1441900 -517.14187 -517.14187 -0.0014082324 0.0030028349 -0.0018395177 -0.0053880145 -517.14187 0 1442000 -517.14187 -517.14187 0.023842803 0.032375482 0.01772987 0.021423057 -517.14187 0 1442099 -517.14187 -517.14187 -3.0209152e-07 -6.1409512e-07 -2.3775149e-07 -5.4427939e-08 -517.14187 0 Loop time of 0.205023 on 1 procs for 434 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 = -517.1414828 -517.141866455 -517.141866455 Force two-norm initial, final = 0.804383 2.60259e-09 Force max component initial, final = 0.647318 6.35541e-10 Final line search alpha, max atom move = 1 6.35541e-10 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17001 | 0.17001 | 0.17001 | 0.0 | 82.92 Neigh | 0.0039165 | 0.0039165 | 0.0039165 | 0.0 | 1.91 Comm | 0.007369 | 0.007369 | 0.007369 | 0.0 | 3.59 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.16 Other | | 0.02335 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9456 ave 9456 max 9456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9456 Ave neighs/atom = 81.5172 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 : 1442099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442099 -517.07146 -517.07146 405.79424 968.88961 -412.83763 661.33075 -517.07146 0 1442100 -517.07166 -517.07166 -330.72441 -137.21544 -564.28469 -290.6731 -517.07166 0 1442200 -517.07315 -517.07315 -18.708561 2.1033146 -13.130906 -45.09809 -517.07315 0 1442300 -517.07316 -517.07316 1.6148405 2.2623871 -0.64253721 3.2246716 -517.07316 0 1442400 -517.07316 -517.07316 0.48278882 0.70199118 -0.15990511 0.9062804 -517.07316 0 1442500 -517.07316 -517.07316 0.06444555 -0.0037715287 -0.23740283 0.43451101 -517.07316 0 1442600 -517.07316 -517.07316 0.059711813 0.047009708 0.07698991 0.055135821 -517.07316 0 1442700 -517.07316 -517.07316 -0.00032673568 -0.00036226187 -0.00026319035 -0.00035475483 -517.07316 0 1442800 -517.07316 -517.07316 2.0142166e-06 3.8570075e-06 1.4444363e-07 2.0411987e-06 -517.07316 0 1442862 -517.07316 -517.07316 -1.2001374e-07 6.6653496e-08 4.7021467e-07 -8.9690939e-07 -517.07316 0 Loop time of 0.369609 on 1 procs for 763 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.071463543 -517.073158207 -517.073158207 Force two-norm initial, final = 1.00186 8.21289e-10 Force max component initial, final = 0.768007 7.10983e-10 Final line search alpha, max atom move = 1 7.10983e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29226 | 0.29226 | 0.29226 | 0.0 | 79.07 Neigh | 0.01896 | 0.01896 | 0.01896 | 0.0 | 5.13 Comm | 0.014712 | 0.014712 | 0.014712 | 0.0 | 3.98 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.16 Other | | 0.04297 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 1442862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442862 -516.9645 -516.9645 405.69059 658.16838 -347.19936 906.10274 -516.9645 0 1442900 -516.96737 -516.96737 -89.368976 -24.642188 -52.658317 -190.80642 -516.96737 0 1443000 -516.96759 -516.96759 1.1580363 2.0874003 -0.058266881 1.4449754 -516.96759 0 1443100 -516.96759 -516.96759 0.83270916 0.19623553 0.35128159 1.9506103 -516.96759 0 1443200 -516.96759 -516.96759 0.50232935 0.19574327 0.17414147 1.1371033 -516.96759 0 1443300 -516.96759 -516.96759 -0.014706791 0.001127722 -0.065490655 0.020242561 -516.96759 0 1443312 -516.96759 -516.96759 -0.025243707 -0.0051433289 -0.059433884 -0.011153908 -516.96759 0 Loop time of 0.235021 on 1 procs for 450 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 = -516.964497845 -516.96759012 -516.96759012 Force two-norm initial, final = 0.961487 5.72806e-05 Force max component initial, final = 0.71841 4.7147e-05 Final line search alpha, max atom move = 1 4.7147e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17799 | 0.17799 | 0.17799 | 0.0 | 75.73 Neigh | 0.019803 | 0.019803 | 0.019803 | 0.0 | 8.43 Comm | 0.0097859 | 0.0097859 | 0.0097859 | 0.0 | 4.16 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.03 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.15 Other | | 0.02703 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9446 ave 9446 max 9446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9446 Ave neighs/atom = 81.431 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 : 1443312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443312 -516.83785 -516.83785 413.63749 378.58723 -267.98222 1130.3075 -516.83785 0 1443400 -516.84283 -516.84283 -14.32137 -39.365235 69.494577 -73.093453 -516.84283 0 1443500 -516.84289 -516.84289 3.5710634 2.0730445 5.820604 2.8195417 -516.84289 0 1443600 -516.84289 -516.84289 0.98425592 0.29178752 1.2238795 1.4371008 -516.84289 0 1443700 -516.84289 -516.84289 -0.0025537243 -0.00097712876 -0.002864124 -0.0038199201 -516.84289 0 1443800 -516.84289 -516.84289 -7.2151249e-05 -5.8852166e-05 -6.5680696e-05 -9.1920886e-05 -516.84289 0 1443900 -516.84289 -516.84289 -2.5570372e-07 1.1496751e-06 -1.9258766e-06 9.0903622e-09 -516.84289 0 1443902 -516.84289 -516.84289 -2.1009741e-06 -3.2180681e-06 -7.7813687e-07 -2.3067175e-06 -516.84289 0 Loop time of 0.292915 on 1 procs for 590 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 = -516.837851475 -516.842889252 -516.842889252 Force two-norm initial, final = 1.0167 3.42921e-09 Force max component initial, final = 0.896421 2.5527e-09 Final line search alpha, max atom move = 1 2.5527e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22544 | 0.22544 | 0.22544 | 0.0 | 76.96 Neigh | 0.021193 | 0.021193 | 0.021193 | 0.0 | 7.24 Comm | 0.012081 | 0.012081 | 0.012081 | 0.0 | 4.12 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.03 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.16 Other | | 0.03364 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443902 -516.71259 -516.71259 390.66297 85.49126 -196.8192 1283.3169 -516.71259 0 1444000 -516.71944 -516.71944 -4.7890627 3.0281502 -12.011573 -5.3837651 -516.71944 0 1444100 -516.71949 -516.71949 -0.63723765 0.65581803 -4.2434732 1.6759422 -516.71949 0 1444200 -516.71949 -516.71949 0.10952173 1.0377873 -0.1710969 -0.5381252 -516.71949 0 1444300 -516.71949 -516.71949 -0.022700852 -0.012099917 -0.024350633 -0.031652007 -516.71949 0 1444400 -516.71949 -516.71949 -6.5587809e-05 -2.750016e-05 -0.00011102635 -5.8236913e-05 -516.71949 0 1444500 -516.71949 -516.71949 5.7311724e-07 1.8955097e-07 4.3371605e-07 1.0960847e-06 -516.71949 0 1444557 -516.71949 -516.71949 2.5994113e-08 -9.7837756e-08 1.5977689e-07 1.6043208e-08 -516.71949 0 Loop time of 0.319128 on 1 procs for 655 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 = -516.712586516 -516.71948837 -516.71948837 Force two-norm initial, final = 1.09097 2.1834e-10 Force max component initial, final = 1.01812 1.26821e-10 Final line search alpha, max atom move = 1 1.26821e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24867 | 0.24867 | 0.24867 | 0.0 | 77.92 Neigh | 0.019677 | 0.019677 | 0.019677 | 0.0 | 6.17 Comm | 0.012909 | 0.012909 | 0.012909 | 0.0 | 4.05 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.18 Other | | 0.03719 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9443 Ave neighs/atom = 81.4052 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 : 1444557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444557 -516.60363 -516.60363 252.49168 -417.52642 -116.21104 1291.2125 -516.60363 0 1444600 -516.6109 -516.6109 23.013996 17.706629 31.610482 19.724878 -516.6109 0 1444700 -516.61135 -516.61135 -6.7339496 -18.419322 4.0764412 -5.8589677 -516.61135 0 1444800 -516.61136 -516.61136 0.71091278 -1.1418688 0.99386131 2.2807459 -516.61136 0 1444900 -516.61136 -516.61136 -0.64932894 -2.6518924 0.035761897 0.66814366 -516.61136 0 1445000 -516.61136 -516.61136 0.070080079 0.083542468 0.10984735 0.016850415 -516.61136 0 1445037 -516.61136 -516.61136 -0.010201121 0.0041653062 -0.016638345 -0.018130323 -516.61136 0 Loop time of 0.241717 on 1 procs for 480 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.603633542 -516.611357712 -516.611357712 Force two-norm initial, final = 1.14016 1.99041e-05 Force max component initial, final = 1.02477 1.43875e-05 Final line search alpha, max atom move = 1 1.43875e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18273 | 0.18273 | 0.18273 | 0.0 | 75.60 Neigh | 0.021808 | 0.021808 | 0.021808 | 0.0 | 9.02 Comm | 0.010051 | 0.010051 | 0.010051 | 0.0 | 4.16 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.17 Other | | 0.02666 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1445037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445037 -516.52253 -516.52253 166.28589 -792.71588 -22.414559 1313.9881 -516.52253 0 1445100 -516.53188 -516.53188 -67.002774 19.339201 -154.36165 -65.985877 -516.53188 0 1445200 -516.53222 -516.53222 17.133271 -22.301573 51.865969 21.835418 -516.53222 0 1445300 -516.53222 -516.53222 -3.7897 -3.2093158 -4.5619531 -3.5978311 -516.53222 0 1445400 -516.53223 -516.53223 -0.018900913 0.0032695847 -0.03716534 -0.022806983 -516.53223 0 1445500 -516.53223 -516.53223 0.031965988 0.10954134 0.0059746974 -0.01961807 -516.53223 0 1445600 -516.53223 -516.53223 -0.0036892474 0.0006134406 -0.0032868533 -0.0083943293 -516.53223 0 1445700 -516.53223 -516.53223 -5.6113438e-05 0.00020850292 -0.0010594326 0.00068258934 -516.53223 0 1445717 -516.53223 -516.53223 6.7062281e-05 0.00047597986 0.00020518497 -0.00047997799 -516.53223 0 Loop time of 0.326404 on 1 procs for 680 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 = -516.522526443 -516.532225254 -516.532225254 Force two-norm initial, final = 1.27519 5.81629e-07 Force max component initial, final = 1.04323 3.81027e-07 Final line search alpha, max atom move = 1 3.81027e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2536 | 0.2536 | 0.2536 | 0.0 | 77.69 Neigh | 0.023534 | 0.023534 | 0.023534 | 0.0 | 7.21 Comm | 0.012952 | 0.012952 | 0.012952 | 0.0 | 3.97 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.16 Other | | 0.03571 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 93 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445717 -516.48393 -516.48393 101.47074 -1017.1032 8.1107724 1313.4046 -516.48393 0 1445800 -516.49368 -516.49368 23.482892 50.61036 -16.110702 35.949017 -516.49368 0 1445900 -516.49389 -516.49389 5.6341359 2.3234074 -1.7718728 16.350873 -516.49389 0 1446000 -516.4939 -516.4939 0.056343186 -0.10090093 -0.074036356 0.34396684 -516.4939 0 1446100 -516.4939 -516.4939 0.012607044 -0.016010113 0.090509357 -0.036678112 -516.4939 0 1446200 -516.4939 -516.4939 0.0025552146 0.0034102231 0.0015876734 0.0026677473 -516.4939 0 1446300 -516.4939 -516.4939 0.011950255 0.021430361 -0.011231579 0.025651984 -516.4939 0 1446329 -516.4939 -516.4939 -0.00032852239 0.00104431 -0.0027917646 0.00076188746 -516.4939 0 Loop time of 0.310476 on 1 procs for 612 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 = -516.48393389 -516.493895293 -516.493895293 Force two-norm initial, final = 1.366 2.53331e-06 Force max component initial, final = 1.04326 2.21846e-06 Final line search alpha, max atom move = 1 2.21846e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24548 | 0.24548 | 0.24548 | 0.0 | 79.06 Neigh | 0.018798 | 0.018798 | 0.018798 | 0.0 | 6.05 Comm | 0.011908 | 0.011908 | 0.011908 | 0.0 | 3.84 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.15 Other | | 0.03371 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9399 Ave neighs/atom = 81.0259 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 : 1446329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446329 -516.48615 -516.48615 20.658091 -944.51064 -59.194174 1065.6791 -516.48615 0 1446400 -516.49136 -516.49136 -37.980625 52.653541 -84.085815 -82.5096 -516.49136 0 1446500 -516.49156 -516.49156 0.90066555 0.13964907 0.85601483 1.7063328 -516.49156 0 1446600 -516.49156 -516.49156 0.7333887 0.79310714 0.31302058 1.0940384 -516.49156 0 1446700 -516.49156 -516.49156 -0.25212137 -0.16753364 -0.12366577 -0.46516471 -516.49156 0 1446800 -516.49156 -516.49156 0.24670114 0.27772995 0.28801839 0.17435508 -516.49156 0 1446900 -516.49156 -516.49156 -0.075226581 -0.02040082 -0.074919425 -0.1303595 -516.49156 0 1447000 -516.49156 -516.49156 -0.096761743 -0.21386079 -0.14568524 0.069260796 -516.49156 0 1447100 -516.49156 -516.49156 -0.00090762455 -0.00062038472 -0.0015441551 -0.00055833378 -516.49156 0 1447191 -516.49156 -516.49156 -6.388865e-05 0.00012740988 -0.00010317833 -0.0002158975 -516.49156 0 Loop time of 0.448534 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 = -516.48615062 -516.491557612 -516.491557612 Force two-norm initial, final = 1.16537 2.15996e-07 Force max component initial, final = 0.84693 1.71542e-07 Final line search alpha, max atom move = 1 1.71542e-07 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36238 | 0.36238 | 0.36238 | 0.0 | 80.79 Neigh | 0.01853 | 0.01853 | 0.01853 | 0.0 | 4.13 Comm | 0.016633 | 0.016633 | 0.016633 | 0.0 | 3.71 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.16 Other | | 0.05015 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1447191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447191 -516.51298 -516.51298 -61.250405 -694.49186 -160.47378 671.21443 -516.51298 0 1447200 -516.5142 -516.5142 -67.644267 -96.063266 -82.683533 -24.186002 -516.5142 0 1447300 -516.51478 -516.51478 2.7441231 1.5039794 7.2767741 -0.54838407 -516.51478 0 1447400 -516.51479 -516.51479 -0.37392172 0.93685991 1.1573911 -3.2160162 -516.51479 0 1447500 -516.51479 -516.51479 0.26694823 0.19724539 0.12709158 0.47650772 -516.51479 0 1447600 -516.51479 -516.51479 0.0010042044 0.00050792796 -0.00024924012 0.0027539252 -516.51479 0 1447700 -516.51479 -516.51479 3.2458275e-05 3.2200555e-05 3.4958324e-05 3.0215947e-05 -516.51479 0 1447742 -516.51479 -516.51479 3.4950006e-09 -4.6417689e-06 -2.3860003e-05 2.8512257e-05 -516.51479 0 Loop time of 0.265396 on 1 procs for 551 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 = -516.512975888 -516.514786264 -516.514786264 Force two-norm initial, final = 0.797454 3.16466e-08 Force max component initial, final = 0.552092 2.26612e-08 Final line search alpha, max atom move = 1 2.26612e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21232 | 0.21232 | 0.21232 | 0.0 | 80.00 Neigh | 0.013934 | 0.013934 | 0.013934 | 0.0 | 5.25 Comm | 0.01005 | 0.01005 | 0.01005 | 0.0 | 3.79 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.15 Other | | 0.0286 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1447742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447742 -516.55079 -516.55079 -207.70759 -670.37709 -235.77126 283.02558 -516.55079 0 1447800 -516.55112 -516.55112 5.472257 3.255464 7.8307532 5.3305537 -516.55112 0 1447900 -516.55113 -516.55113 0.31348836 2.6216969 0.25831082 -1.9395427 -516.55113 0 1448000 -516.55113 -516.55113 -0.1245479 -0.038832384 -0.38569765 0.050886334 -516.55113 0 1448100 -516.55113 -516.55113 0.0027420617 0.0040065086 0.0026611835 0.0015584929 -516.55113 0 1448200 -516.55113 -516.55113 4.1443706e-08 8.4487343e-08 -8.2027137e-08 1.2187091e-07 -516.55113 0 1448211 -516.55113 -516.55113 1.8656414e-08 8.527278e-08 -3.0923409e-08 1.6198724e-09 -516.55113 0 Loop time of 0.237252 on 1 procs for 469 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 = -516.550788572 -516.55113135 -516.55113135 Force two-norm initial, final = 0.612984 1.81567e-09 Force max component initial, final = 0.532962 4.20847e-10 Final line search alpha, max atom move = 1 4.20847e-10 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18563 | 0.18563 | 0.18563 | 0.0 | 78.24 Neigh | 0.014177 | 0.014177 | 0.014177 | 0.0 | 5.98 Comm | 0.0095513 | 0.0095513 | 0.0095513 | 0.0 | 4.03 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.19 Other | | 0.02736 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1448211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448211 -516.5896 -516.5896 -327.12316 -673.99877 -282.64667 -24.724036 -516.5896 0 1448300 -516.58966 -516.58966 0.19562347 0.53960915 0.047507477 -0.00024621699 -516.58966 0 1448400 -516.58966 -516.58966 -0.1126822 -0.16863521 -0.14745731 -0.021954092 -516.58966 0 1448476 -516.58966 -516.58966 -0.0019541385 -0.005959598 -0.001590386 0.0016875686 -516.58966 0 Loop time of 0.126135 on 1 procs for 265 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 = -516.589600454 -516.589658117 -516.589658117 Force two-norm initial, final = 0.581341 1.19814e-05 Force max component initial, final = 0.535797 4.73775e-06 Final line search alpha, max atom move = 1 4.73775e-06 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10477 | 0.10477 | 0.10477 | 0.0 | 83.06 Neigh | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.94 Comm | 0.0047846 | 0.0047846 | 0.0047846 | 0.0 | 3.79 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.02 Modify | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.18 Other | | 0.01514 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1448476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448476 -516.62301 -516.62301 -343.54384 -617.86822 -262.89679 -149.86651 -516.62301 0 1448500 -516.6231 -516.6231 -22.017704 9.6606207 -33.606552 -42.10718 -516.6231 0 1448600 -516.6231 -516.6231 0.053815825 0.19077731 -0.13625051 0.10692068 -516.6231 0 1448700 -516.6231 -516.6231 -0.077006612 -0.31928007 0.36585347 -0.27759324 -516.6231 0 1448800 -516.6231 -516.6231 0.028669536 0.045894051 0.086334741 -0.046220183 -516.6231 0 1448900 -516.6231 -516.6231 -0.0003874723 -0.00031111994 -0.00053233592 -0.00031896103 -516.6231 0 1448902 -516.6231 -516.6231 -5.9933965e-07 -8.1262451e-06 6.190679e-06 1.3754711e-07 -516.6231 0 Loop time of 0.204341 on 1 procs for 426 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.623010724 -516.623102784 -516.623102784 Force two-norm initial, final = 0.547692 3.5437e-08 Force max component initial, final = 0.491091 8.31264e-09 Final line search alpha, max atom move = 1 8.31264e-09 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16708 | 0.16708 | 0.16708 | 0.0 | 81.77 Neigh | 0.0044432 | 0.0044432 | 0.0044432 | 0.0 | 2.17 Comm | 0.0079262 | 0.0079262 | 0.0079262 | 0.0 | 3.88 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.04 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.18 Other | | 0.02445 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1448902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448902 -516.64727 -516.64727 -280.83274 -492.44051 -204.51845 -145.53924 -516.64727 0 1449000 -516.64735 -516.64735 1.9196828 1.8608248 -0.84114162 4.7393653 -516.64735 0 1449100 -516.64735 -516.64735 0.16965061 0.41080313 0.11518599 -0.017037302 -516.64735 0 1449200 -516.64735 -516.64735 0.20611923 0.39807298 0.163548 0.056736723 -516.64735 0 1449250 -516.64735 -516.64735 0.045803833 0.052260488 0.038205078 0.046945932 -516.64735 0 Loop time of 0.166755 on 1 procs for 348 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 = -516.647274687 -516.647348445 -516.647348445 Force two-norm initial, final = 0.440323 6.95197e-05 Force max component initial, final = 0.391327 4.15296e-05 Final line search alpha, max atom move = 1 4.15296e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13563 | 0.13563 | 0.13563 | 0.0 | 81.34 Neigh | 0.0049839 | 0.0049839 | 0.0049839 | 0.0 | 2.99 Comm | 0.0064068 | 0.0064068 | 0.0064068 | 0.0 | 3.84 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.03 Modify | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.16 Other | | 0.01943 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449250 -516.66222 -516.66222 -159.53078 -297.64538 -123.3487 -57.598264 -516.66222 0 1449300 -516.66224 -516.66224 -2.033492 -8.8631595 3.2071547 -0.44447129 -516.66224 0 1449400 -516.66224 -516.66224 -0.028482677 -0.094398823 -0.0028217792 0.011772573 -516.66224 0 1449500 -516.66224 -516.66224 -0.044398611 -0.019742617 -0.088590641 -0.024862576 -516.66224 0 1449600 -516.66224 -516.66224 -0.005560481 -0.003830333 0.0038223936 -0.016673504 -516.66224 0 1449700 -516.66224 -516.66224 2.6918667e-08 -1.0918995e-05 1.042086e-05 5.7889139e-07 -516.66224 0 1449800 -516.66224 -516.66224 2.8691989e-08 2.2954792e-08 3.6424271e-08 2.6696904e-08 -516.66224 0 1449862 -516.66224 -516.66224 3.2939249e-09 3.1488676e-09 3.6367435e-09 3.0961636e-09 -516.66224 0 Loop time of 0.268407 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.662222524 -516.662239351 -516.662239351 Force two-norm initial, final = 0.260289 5.81831e-12 Force max component initial, final = 0.236494 2.88936e-12 Final line search alpha, max atom move = 1 2.88936e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22463 | 0.22463 | 0.22463 | 0.0 | 83.69 Neigh | 0.001451 | 0.001451 | 0.001451 | 0.0 | 0.54 Comm | 0.0098648 | 0.0098648 | 0.0098648 | 0.0 | 3.68 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.16 Other | | 0.03194 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1449862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449862 -516.6685 -516.6685 -59.407642 -117.75521 -49.524457 -10.943262 -516.6685 0 1449900 -516.66851 -516.66851 0.071830212 -0.13879024 0.12792832 0.22635256 -516.66851 0 1450000 -516.66851 -516.66851 0.0030282168 -0.0014556406 0.0047862775 0.0057540134 -516.66851 0 1450100 -516.66851 -516.66851 3.4133476e-05 6.0941753e-05 7.048982e-05 -2.9031145e-05 -516.66851 0 1450151 -516.66851 -516.66851 -1.421968e-05 -1.1331932e-05 -2.0689903e-05 -1.0637205e-05 -516.66851 0 Loop time of 0.123196 on 1 procs for 289 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 = -516.668504049 -516.668505886 -516.668505886 Force two-norm initial, final = 0.101873 2.88356e-08 Force max component initial, final = 0.0935545 1.64373e-08 Final line search alpha, max atom move = 1 1.64373e-08 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10313 | 0.10313 | 0.10313 | 0.0 | 83.71 Neigh | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.39 Comm | 0.0045772 | 0.0045772 | 0.0045772 | 0.0 | 3.72 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.22 Other | | 0.0147 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1450151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450151 -516.66626 -516.66626 21.207559 42.124042 17.721712 3.7769234 -516.66626 0 1450200 -516.66626 -516.66626 -0.034114587 0.1725408 -0.3683837 0.093499146 -516.66626 0 1450300 -516.66626 -516.66626 0.0032886938 0.0018660704 0.0047636989 0.003236312 -516.66626 0 1450400 -516.66626 -516.66626 -1.5170956e-05 -3.6436072e-05 9.2329982e-05 -0.00010140678 -516.66626 0 1450500 -516.66626 -516.66626 -5.7378394e-06 -4.0313186e-06 -3.1349432e-05 1.8167232e-05 -516.66626 0 1450600 -516.66626 -516.66626 -1.1861942e-08 1.940158e-08 -2.200532e-08 -3.2982087e-08 -516.66626 0 1450634 -516.66626 -516.66626 -2.3511477e-08 -2.4945768e-08 -2.8409863e-08 -1.7178801e-08 -516.66626 0 Loop time of 0.229027 on 1 procs for 483 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 = -516.666259367 -516.6662596 -516.6662596 Force two-norm initial, final = 0.0364335 3.31647e-11 Force max component initial, final = 0.0334658 2.25707e-11 Final line search alpha, max atom move = 1 2.25707e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19125 | 0.19125 | 0.19125 | 0.0 | 83.50 Neigh | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.20 Comm | 0.0084665 | 0.0084665 | 0.0084665 | 0.0 | 3.70 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.17 Other | | 0.02837 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1450634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450634 -516.6555 -516.6555 107.7699 208.20186 86.967958 28.139886 -516.6555 0 1450700 -516.65551 -516.65551 -0.022108286 -0.13033048 0.019162659 0.044842958 -516.65551 0 1450800 -516.65551 -516.65551 0.014566041 0.010015917 0.019718416 0.013963791 -516.65551 0 1450900 -516.65551 -516.65551 -0.0008263511 0.0023328585 -0.0027437657 -0.0020681462 -516.65551 0 1451000 -516.65551 -516.65551 -1.011122e-06 4.1619589e-05 -4.2810947e-05 -1.8420081e-06 -516.65551 0 1451086 -516.65551 -516.65551 7.9312521e-08 1.6006599e-07 5.2888579e-08 2.4982994e-08 -516.65551 0 Loop time of 0.205547 on 1 procs for 452 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 = -516.655501075 -516.655507564 -516.655507564 Force two-norm initial, final = 0.180708 1.38566e-10 Force max component initial, final = 0.16541 1.27166e-10 Final line search alpha, max atom move = 1 1.27166e-10 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17111 | 0.17111 | 0.17111 | 0.0 | 83.25 Neigh | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.46 Comm | 0.0078523 | 0.0078523 | 0.0078523 | 0.0 | 3.82 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.03 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.17 Other | | 0.02522 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1451086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451086 -516.63574 -516.63574 221.19936 399.66587 165.42881 98.503397 -516.63574 0 1451100 -516.63577 -516.63577 4.6914582 5.7603146 6.5996057 1.7144541 -516.63577 0 1451200 -516.63578 -516.63578 -0.67608064 -1.5981348 0.27457331 -0.7046804 -516.63578 0 1451300 -516.63578 -516.63578 0.030364197 -0.0045293718 0.070632111 0.024989851 -516.63578 0 1451400 -516.63578 -516.63578 0.00068412036 0.0026528556 -0.0010728588 0.00047236424 -516.63578 0 1451500 -516.63578 -516.63578 1.6504212e-06 4.8033314e-06 2.5526544e-06 -2.4047223e-06 -516.63578 0 1451587 -516.63578 -516.63578 -4.454242e-08 -7.1219815e-08 -4.1985772e-08 -2.0421673e-08 -516.63578 0 Loop time of 0.235863 on 1 procs for 501 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.635739666 -516.635778346 -516.635778346 Force two-norm initial, final = 0.35304 8.36155e-11 Force max component initial, final = 0.317539 5.6585e-11 Final line search alpha, max atom move = 1 5.6585e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19458 | 0.19458 | 0.19458 | 0.0 | 82.50 Neigh | 0.0025761 | 0.0025761 | 0.0025761 | 0.0 | 1.09 Comm | 0.0090504 | 0.0090504 | 0.0090504 | 0.0 | 3.84 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.03 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.16 Other | | 0.02921 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451587 -516.60631 -516.60631 328.6481 574.36491 242.18987 169.38952 -516.60631 0 1451600 -516.6064 -516.6064 2.3593513 -1.7723366 5.6975524 3.152838 -516.6064 0 1451700 -516.60641 -516.60641 -0.51868176 -0.40796015 -3.471978 2.3238929 -516.60641 0 1451800 -516.60641 -516.60641 -0.030775217 -0.027516154 -0.027421144 -0.037388353 -516.60641 0 1451900 -516.60641 -516.60641 0.0025755557 -0.0016112287 0.01454199 -0.0052040942 -516.60641 0 1452000 -516.60641 -516.60641 -0.00036632309 -0.00044821018 -0.00029989451 -0.00035086459 -516.60641 0 1452079 -516.60641 -516.60641 2.3636122e-08 1.3616215e-07 1.4112409e-07 -2.0637788e-07 -516.60641 0 Loop time of 0.218801 on 1 procs for 492 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 = -516.606306061 -516.60640927 -516.60640927 Force two-norm initial, final = 0.514538 2.73621e-10 Force max component initial, final = 0.456393 1.64019e-10 Final line search alpha, max atom move = 1 1.64019e-10 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18024 | 0.18024 | 0.18024 | 0.0 | 82.37 Neigh | 0.0039392 | 0.0039392 | 0.0039392 | 0.0 | 1.80 Comm | 0.0083218 | 0.0083218 | 0.0083218 | 0.0 | 3.80 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.17 Other | | 0.02585 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452079 -516.56956 -516.56956 335.22698 644.82706 275.67821 85.175683 -516.56956 0 1452100 -516.56962 -516.56962 1.3065625 0.98934777 1.8176313 1.1127085 -516.56962 0 1452200 -516.56963 -516.56963 0.3185984 1.0126449 0.12678562 -0.18363535 -516.56963 0 1452300 -516.56963 -516.56963 0.050272059 0.13608894 0.066374462 -0.051647221 -516.56963 0 1452400 -516.56963 -516.56963 0.042916918 0.086935395 0.067429718 -0.02561436 -516.56963 0 1452500 -516.56963 -516.56963 0.054895464 0.037501614 0.074626232 0.052558546 -516.56963 0 1452600 -516.56963 -516.56963 0.00025214239 0.00060050006 0.00022356796 -6.7640844e-05 -516.56963 0 1452700 -516.56963 -516.56963 4.0370343e-07 -2.7974731e-06 -1.1386115e-07 4.1224446e-06 -516.56963 0 1452794 -516.56963 -516.56963 -7.4068737e-08 -4.3009781e-07 3.3757133e-07 -1.2967973e-07 -516.56963 0 Loop time of 0.345145 on 1 procs for 715 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 = -516.569560389 -516.569625451 -516.569625451 Force two-norm initial, final = 0.561627 4.49887e-10 Force max component initial, final = 0.512474 3.41814e-10 Final line search alpha, max atom move = 1 3.41814e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28632 | 0.28632 | 0.28632 | 0.0 | 82.96 Neigh | 0.0024304 | 0.0024304 | 0.0024304 | 0.0 | 0.70 Comm | 0.013073 | 0.013073 | 0.013073 | 0.0 | 3.79 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.04 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.17 Other | | 0.04262 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452794 -516.53092 -516.53092 285.01065 682.96071 269.60379 -97.532545 -516.53092 0 1452800 -516.53101 -516.53101 -83.212229 -163.81699 -49.656476 -36.163222 -516.53101 0 1452900 -516.53103 -516.53103 -1.0811758 -0.44238373 -3.1202764 0.31913273 -516.53103 0 1453000 -516.53103 -516.53103 -0.063152539 0.12088898 0.064664776 -0.37501137 -516.53103 0 1453100 -516.53103 -516.53103 -0.12593985 -0.061957964 0.081203586 -0.39706517 -516.53103 0 1453200 -516.53103 -516.53103 -0.0022863165 0.00088830229 -0.011378986 0.0036317343 -516.53103 0 1453300 -516.53103 -516.53103 0.00018451734 0.00031350044 0.00031640961 -7.6358028e-05 -516.53103 0 1453400 -516.53103 -516.53103 -0.00026245254 -0.00025802131 -0.00046825107 -6.1085244e-05 -516.53103 0 1453500 -516.53103 -516.53103 -8.4848454e-06 -8.3743671e-06 -8.8146268e-06 -8.2655424e-06 -516.53103 0 1453600 -516.53103 -516.53103 -1.1335393e-08 -1.7838202e-09 -7.0720333e-09 -2.5150324e-08 -516.53103 0 1453602 -516.53103 -516.53103 -6.5363799e-09 -2.6203344e-08 -1.8927139e-08 2.5521343e-08 -516.53103 0 Loop time of 0.397332 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 = -516.530920639 -516.531026218 -516.531026218 Force two-norm initial, final = 0.589603 3.59187e-11 Force max component initial, final = 0.542879 2.08272e-11 Final line search alpha, max atom move = 1 2.08272e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32949 | 0.32949 | 0.32949 | 0.0 | 82.92 Neigh | 0.0066721 | 0.0066721 | 0.0066721 | 0.0 | 1.68 Comm | 0.014435 | 0.014435 | 0.014435 | 0.0 | 3.63 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.04 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.17 Other | | 0.04593 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453602 -516.49934 -516.49934 176.55443 707.74847 217.34691 -395.43209 -516.49934 0 1453700 -516.5001 -516.5001 0.018350641 -2.5419343 0.58107644 2.0159098 -516.5001 0 1453800 -516.50011 -516.50011 0.0017473889 1.0334366 0.36182158 -1.390016 -516.50011 0 1453900 -516.50011 -516.50011 0.0042714715 0.23419091 -0.15676145 -0.064615044 -516.50011 0 1453916 -516.50011 -516.50011 0.0031739932 0.011948637 -0.022846941 0.020420283 -516.50011 0 Loop time of 0.158496 on 1 procs for 314 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 = -516.499344528 -516.500107285 -516.500107285 Force two-norm initial, final = 0.675435 4.68827e-05 Force max component initial, final = 0.562659 1.81634e-05 Final line search alpha, max atom move = 1 1.81634e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12319 | 0.12319 | 0.12319 | 0.0 | 77.72 Neigh | 0.012087 | 0.012087 | 0.012087 | 0.0 | 7.63 Comm | 0.0061207 | 0.0061207 | 0.0061207 | 0.0 | 3.86 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.03 Modify | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.14 Other | | 0.01684 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453916 -516.48618 -516.48618 86.75411 808.17364 155.84887 -703.76018 -516.48618 0 1454000 -516.48886 -516.48886 -28.277687 -113.5063 -23.188292 51.861531 -516.48886 0 1454100 -516.48893 -516.48893 -0.30246733 3.4571615 -1.5936561 -2.7709073 -516.48893 0 1454200 -516.48893 -516.48893 0.20351677 1.1739505 0.18902735 -0.75242755 -516.48893 0 1454300 -516.48893 -516.48893 0.024105042 0.028719352 0.026692802 0.016902971 -516.48893 0 1454400 -516.48893 -516.48893 0.0077321946 0.018693074 -0.0037605463 0.0082640565 -516.48893 0 1454500 -516.48893 -516.48893 0.0001546174 0.00020920248 -1.5174641e-05 0.00026982434 -516.48893 0 1454586 -516.48893 -516.48893 2.2224989e-05 6.8514276e-05 4.3094492e-05 -4.4933801e-05 -516.48893 0 Loop time of 0.356217 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.486184221 -516.488930205 -516.488930205 Force two-norm initial, final = 0.879733 1.10583e-07 Force max component initial, final = 0.642504 5.44463e-08 Final line search alpha, max atom move = 1 5.44463e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28011 | 0.28011 | 0.28011 | 0.0 | 78.63 Neigh | 0.022795 | 0.022795 | 0.022795 | 0.0 | 6.40 Comm | 0.01361 | 0.01361 | 0.01361 | 0.0 | 3.82 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.15 Other | | 0.03907 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1454586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454586 -516.50194 -516.50194 30.451019 1072.8736 54.305225 -1035.8258 -516.50194 0 1454600 -516.50703 -516.50703 -21.680153 -407.3754 185.88779 156.44714 -516.50703 0 1454700 -516.509 -516.509 -18.379415 -26.525428 -53.795967 25.183151 -516.509 0 1454800 -516.50906 -516.50906 2.3798556 -4.5126574 6.1271889 5.5250354 -516.50906 0 1454900 -516.50906 -516.50906 -1.1090227 -0.62548689 -0.44813925 -2.2534418 -516.50906 0 1454975 -516.50906 -516.50906 0.0084380004 0.0050386408 0.021779024 -0.0015036635 -516.50906 0 Loop time of 0.18722 on 1 procs for 389 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 = -516.501937602 -516.509061899 -516.509061899 Force two-norm initial, final = 1.21535 4.96991e-05 Force max component initial, final = 0.852785 1.73056e-05 Final line search alpha, max atom move = 1 1.73056e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14363 | 0.14363 | 0.14363 | 0.0 | 76.72 Neigh | 0.015184 | 0.015184 | 0.015184 | 0.0 | 8.11 Comm | 0.0075223 | 0.0075223 | 0.0075223 | 0.0 | 4.02 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.17 Other | | 0.02053 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454975 -516.55866 -516.55866 -177.5563 852.216 -8.5292821 -1376.3556 -516.55866 0 1455000 -516.56875 -516.56875 46.591949 57.309241 42.861878 39.604728 -516.56875 0 1455100 -516.5707 -516.5707 -33.675415 -33.925716 -70.422938 3.3224077 -516.5707 0 1455200 -516.57075 -516.57075 -2.0474141 1.0851521 -4.3247151 -2.9026794 -516.57075 0 1455300 -516.57075 -516.57075 1.3891214 1.3543351 1.9651648 0.8478644 -516.57075 0 1455400 -516.57075 -516.57075 0.0098881154 -0.037621594 0.055541159 0.011744781 -516.57075 0 1455500 -516.57075 -516.57075 0.0053167413 0.0022244159 0.028443008 -0.0147172 -516.57075 0 1455600 -516.57075 -516.57075 0.0042314177 0.023000183 -0.0016486825 -0.0086572473 -516.57075 0 1455700 -516.57075 -516.57075 0.00017195227 0.00052610344 0.00023015796 -0.00024040458 -516.57075 0 1455800 -516.57075 -516.57075 1.5228172e-05 7.7923054e-06 2.2547176e-05 1.5345036e-05 -516.57075 0 1455867 -516.57075 -516.57075 -1.4654632e-07 1.180047e-07 -5.9620983e-08 -4.9802268e-07 -516.57075 0 Loop time of 0.4316 on 1 procs for 892 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.558658597 -516.570751617 -516.570751617 Force two-norm initial, final = 1.33414 4.11531e-10 Force max component initial, final = 1.09354 3.95752e-10 Final line search alpha, max atom move = 1 3.95752e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33362 | 0.33362 | 0.33362 | 0.0 | 77.30 Neigh | 0.03037 | 0.03037 | 0.03037 | 0.0 | 7.04 Comm | 0.017584 | 0.017584 | 0.017584 | 0.0 | 4.07 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.16 Other | | 0.0492 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 119 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455867 -516.66166 -516.66166 -302.8797 523.5862 30.561866 -1462.7872 -516.66166 0 1455900 -516.67148 -516.67148 -68.047383 -233.81222 -122.22599 151.89606 -516.67148 0 1456000 -516.67245 -516.67245 39.5395 58.801478 1.5378408 58.279181 -516.67245 0 1456100 -516.67247 -516.67247 2.2106226 2.4713725 3.7531972 0.40729817 -516.67247 0 1456200 -516.67247 -516.67247 0.26689374 0.17087873 -0.51043663 1.1402391 -516.67247 0 1456300 -516.67247 -516.67247 0.14050034 0.12818627 -0.09362044 0.3869352 -516.67247 0 1456400 -516.67247 -516.67247 0.014208411 -0.014140504 0.024378901 0.032386836 -516.67247 0 1456500 -516.67247 -516.67247 -5.0173936e-06 -0.00010462407 0.00017978106 -9.020917e-05 -516.67247 0 1456600 -516.67247 -516.67247 1.92862e-08 8.8545882e-07 -8.5013402e-07 2.2533799e-08 -516.67247 0 1456700 -516.67247 -516.67247 -2.0780849e-09 -9.1593841e-09 -3.6803098e-10 3.2931604e-09 -516.67247 0 1456747 -516.67247 -516.67247 -3.9642461e-09 2.3525459e-09 -4.8893781e-09 -9.3559061e-09 -516.67247 0 Loop time of 0.417113 on 1 procs for 880 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.661656956 -516.672472243 -516.672472243 Force two-norm initial, final = 1.29197 1.00927e-11 Force max component initial, final = 1.16147 7.42997e-12 Final line search alpha, max atom move = 1 7.42997e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32742 | 0.32742 | 0.32742 | 0.0 | 78.50 Neigh | 0.023205 | 0.023205 | 0.023205 | 0.0 | 5.56 Comm | 0.016928 | 0.016928 | 0.016928 | 0.0 | 4.06 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.04 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.17 Other | | 0.0487 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 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 : 1456747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456747 -516.78929 -516.78929 -377.29187 112.12738 129.69513 -1373.6981 -516.78929 0 1456800 -516.79714 -516.79714 45.184372 106.85971 69.653938 -40.960528 -516.79714 0 1456900 -516.79749 -516.79749 -10.019402 -30.415741 -0.18395303 0.54148901 -516.79749 0 1457000 -516.79751 -516.79751 -4.2245882 2.7275423 -12.099138 -3.3021691 -516.79751 0 1457100 -516.79752 -516.79752 -0.15235239 0.37183452 -4.6986426 3.8697509 -516.79752 0 1457200 -516.79752 -516.79752 0.037279756 -0.046411173 0.035081139 0.1231693 -516.79752 0 1457300 -516.79752 -516.79752 0.011647163 -0.0014777418 0.023649877 0.012769355 -516.79752 0 1457400 -516.79752 -516.79752 0.0030220729 0.0028942068 0.0049431993 0.0012288126 -516.79752 0 1457500 -516.79752 -516.79752 8.2464545e-06 9.1373787e-06 4.3180473e-06 1.1283938e-05 -516.79752 0 1457600 -516.79752 -516.79752 -5.5713646e-08 -1.296024e-07 -2.4981531e-08 -1.2557009e-08 -516.79752 0 1457617 -516.79752 -516.79752 -5.8537782e-09 -1.155797e-08 -2.6472853e-09 -3.356079e-09 -516.79752 0 Loop time of 0.446399 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 = -516.789293644 -516.797515064 -516.797515064 Force two-norm initial, final = 1.15782 1.19196e-11 Force max component initial, final = 1.09018 9.16824e-12 Final line search alpha, max atom move = 1 9.16824e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34349 | 0.34349 | 0.34349 | 0.0 | 76.95 Neigh | 0.030749 | 0.030749 | 0.030749 | 0.0 | 6.89 Comm | 0.01862 | 0.01862 | 0.01862 | 0.0 | 4.17 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.17 Other | | 0.05263 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 1457617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457617 -516.92479 -516.92479 -469.97982 -341.96781 210.29997 -1278.2716 -516.92479 0 1457700 -516.93099 -516.93099 0.18626195 24.771343 -6.5347488 -17.677809 -516.93099 0 1457800 -516.93106 -516.93106 -0.66618979 -0.69179986 -0.91731136 -0.38945815 -516.93106 0 1457900 -516.93106 -516.93106 2.6649973 4.5252251 1.9927907 1.4769761 -516.93106 0 1457964 -516.93106 -516.93106 -0.017505261 0.017673835 -0.016397167 -0.05379245 -516.93106 0 Loop time of 0.179886 on 1 procs for 347 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.924792481 -516.931059747 -516.931059747 Force two-norm initial, final = 1.11677 7.16737e-05 Force max component initial, final = 1.01403 4.26757e-05 Final line search alpha, max atom move = 1 4.26757e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13101 | 0.13101 | 0.13101 | 0.0 | 72.83 Neigh | 0.021412 | 0.021412 | 0.021412 | 0.0 | 11.90 Comm | 0.0078206 | 0.0078206 | 0.0078206 | 0.0 | 4.35 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.15 Other | | 0.01932 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 1457964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457964 -517.04975 -517.04975 -438.95297 -552.92124 290.32408 -1054.2618 -517.04975 0 1458000 -517.0533 -517.0533 -39.778885 -54.667374 -30.196915 -34.472366 -517.0533 0 1458100 -517.05355 -517.05355 11.492026 19.531379 2.0050588 12.939642 -517.05355 0 1458200 -517.05355 -517.05355 -0.099312857 -0.19691918 -0.0044504977 -0.096568891 -517.05355 0 1458300 -517.05355 -517.05355 0.27813754 0.77359465 -0.0024845713 0.063302548 -517.05355 0 1458400 -517.05355 -517.05355 -0.0019158386 -0.0022722877 -0.00025012147 -0.0032251066 -517.05355 0 1458468 -517.05355 -517.05355 -0.00017010947 -0.0010744549 -0.00019211037 0.00075623689 -517.05355 0 Loop time of 0.25965 on 1 procs for 504 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.049751512 -517.053553342 -517.053553342 Force two-norm initial, final = 1.01142 1.09948e-06 Force max component initial, final = 0.83603 8.51958e-07 Final line search alpha, max atom move = 1 8.51958e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19607 | 0.19607 | 0.19607 | 0.0 | 75.51 Neigh | 0.022753 | 0.022753 | 0.022753 | 0.0 | 8.76 Comm | 0.010872 | 0.010872 | 0.010872 | 0.0 | 4.19 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.16 Other | | 0.02946 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 1458468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458468 -517.1429 -517.1429 -445.91577 -871.63673 365.39157 -831.50216 -517.1429 0 1458500 -517.14502 -517.14502 -150.49611 -75.643766 -189.7429 -186.10168 -517.14502 0 1458600 -517.14515 -517.14515 -0.61520355 2.3711257 -2.5994456 -1.6172908 -517.14515 0 1458700 -517.14516 -517.14516 -1.5593576 -1.9070096 -1.6381318 -1.1329313 -517.14516 0 1458800 -517.14516 -517.14516 -0.28576608 -0.13205806 -0.65493876 -0.0703014 -517.14516 0 1458900 -517.14516 -517.14516 0.026959094 0.058439506 0.071201785 -0.04876401 -517.14516 0 1459000 -517.14516 -517.14516 0.0038808127 0.0042462809 0.010864713 -0.003468556 -517.14516 0 1459099 -517.14516 -517.14516 -0.0048544986 0.0060653227 -0.0071385252 -0.013490293 -517.14516 0 Loop time of 0.310404 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 = -517.142903748 -517.145155742 -517.145155742 Force two-norm initial, final = 1.0215 2.35337e-05 Force max component initial, final = 0.691028 1.06948e-05 Final line search alpha, max atom move = 1 1.06948e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24637 | 0.24637 | 0.24637 | 0.0 | 79.37 Neigh | 0.013586 | 0.013586 | 0.013586 | 0.0 | 4.38 Comm | 0.012693 | 0.012693 | 0.012693 | 0.0 | 4.09 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.17 Other | | 0.03715 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 1459099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459099 -517.19118 -517.19118 -344.34173 -976.15692 461.4321 -518.30038 -517.19118 0 1459100 -517.19138 -517.19138 231.73789 -13.574744 512.61834 196.17007 -517.19138 0 1459200 -517.19214 -517.19214 -13.212665 -17.405312 -15.457805 -6.7748772 -517.19214 0 1459300 -517.19214 -517.19214 0.23501449 0.97563563 -0.30851663 0.037924481 -517.19214 0 1459400 -517.19214 -517.19214 0.09232645 0.13800316 0.14185569 -0.0028795045 -517.19214 0 1459500 -517.19214 -517.19214 0.0034542166 -0.18365061 0.0067246872 0.18728857 -517.19214 0 1459600 -517.19214 -517.19214 -0.0011438792 -0.00053665878 -0.0043216496 0.0014266708 -517.19214 0 1459700 -517.19214 -517.19214 -8.1715039e-05 -3.0629196e-05 -0.0002596711 4.5155183e-05 -517.19214 0 1459800 -517.19214 -517.19214 -2.8364205e-06 -7.0034592e-07 -1.0218597e-05 2.4096814e-06 -517.19214 0 1459900 -517.19214 -517.19214 2.7674464e-08 3.8718848e-08 6.7904447e-08 -2.3599903e-08 -517.19214 0 1459918 -517.19214 -517.19214 -6.6297141e-09 -5.1168883e-09 -9.6096942e-09 -5.1625598e-09 -517.19214 0 Loop time of 0.410661 on 1 procs for 819 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 = -517.191183824 -517.192139572 -517.192139572 Force two-norm initial, final = 0.95826 1.1535e-11 Force max component initial, final = 0.773711 7.61305e-12 Final line search alpha, max atom move = 1 7.61305e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33629 | 0.33629 | 0.33629 | 0.0 | 81.89 Neigh | 0.011431 | 0.011431 | 0.011431 | 0.0 | 2.78 Comm | 0.015031 | 0.015031 | 0.015031 | 0.0 | 3.66 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.04 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.17 Other | | 0.04706 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459918 -517.19175 -517.19175 22.066445 -556.34848 645.5863 -23.038489 -517.19175 0 1460000 -517.19189 -517.19189 -0.47234951 -1.0886052 -0.11936218 -0.20908115 -517.19189 0 1460100 -517.19189 -517.19189 -0.0020971088 0.20198992 -0.073464039 -0.1348172 -517.19189 0 1460200 -517.19189 -517.19189 -0.06259476 -0.10046378 -0.0091129338 -0.078207568 -517.19189 0 1460263 -517.19189 -517.19189 -0.0041914105 -0.015670831 -0.024041662 0.027138261 -517.19189 0 Loop time of 0.158107 on 1 procs for 345 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 = -517.191751357 -517.191887336 -517.191887336 Force two-norm initial, final = 0.675637 3.91407e-05 Force max component initial, final = 0.511608 2.15068e-05 Final line search alpha, max atom move = 1 2.15068e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1348 | 0.1348 | 0.1348 | 0.0 | 85.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054018 | 0.0054018 | 0.0054018 | 0.0 | 3.42 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.17 Other | | 0.01759 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460263 -517.21498 -517.21498 -209.52204 -101.88396 -252.55483 -274.12734 -517.21498 0 1460300 -517.2152 -517.2152 10.444171 5.4006966 40.662364 -14.730549 -517.2152 0 1460400 -517.21521 -517.21521 -0.24036369 0.39983335 -0.47269133 -0.64823309 -517.21521 0 1460433 -517.21521 -517.21521 -0.051801826 0.1687006 -0.19733803 -0.12676804 -517.21521 0 Loop time of 0.0891681 on 1 procs for 170 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.214980466 -517.215211265 -517.215211265 Force two-norm initial, final = 0.314561 0.000288713 Force max component initial, final = 0.21724 0.000156378 Final line search alpha, max atom move = 1 0.000156378 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066632 | 0.066632 | 0.066632 | 0.0 | 74.73 Neigh | 0.0093966 | 0.0093966 | 0.0093966 | 0.0 | 10.54 Comm | 0.0036323 | 0.0036323 | 0.0036323 | 0.0 | 4.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.03 Modify | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.16 Other | | 0.009336 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1460433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460433 -517.17486 -517.17486 333.78392 -271.196 767.04285 505.5049 -517.17486 0 1460500 -517.17558 -517.17558 1.5254486 -16.428781 7.106596 13.898531 -517.17558 0 1460600 -517.1756 -517.1756 -1.8602504 -0.018797586 -2.9891233 -2.5728302 -517.1756 0 1460700 -517.1756 -517.1756 -0.098265641 -0.17977526 -0.25971029 0.14468863 -517.1756 0 1460800 -517.1756 -517.1756 -0.0058225567 0.043026672 0.022308646 -0.082802989 -517.1756 0 1460900 -517.1756 -517.1756 -0.0010000927 0.0015053896 -0.0025364352 -0.0019692327 -517.1756 0 1461000 -517.1756 -517.1756 -6.8071264e-06 -5.4257267e-06 -1.1932637e-05 -3.063016e-06 -517.1756 0 1461100 -517.1756 -517.1756 -4.635507e-07 -1.8326864e-06 -7.8261934e-07 1.2246537e-06 -517.1756 0 1461200 -517.1756 -517.1756 1.3274976e-09 -2.1792734e-08 4.3644042e-09 2.1410823e-08 -517.1756 0 1461232 -517.1756 -517.1756 3.3891784e-09 9.731756e-09 -3.6950636e-09 4.1308428e-09 -517.1756 0 Loop time of 0.380561 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.174858186 -517.175602036 -517.175602036 Force two-norm initial, final = 0.768272 9.73111e-12 Force max component initial, final = 0.607799 7.71429e-12 Final line search alpha, max atom move = 1 7.71429e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31102 | 0.31102 | 0.31102 | 0.0 | 81.73 Neigh | 0.0081506 | 0.0081506 | 0.0081506 | 0.0 | 2.14 Comm | 0.01464 | 0.01464 | 0.01464 | 0.0 | 3.85 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.18 Other | | 0.04593 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1461232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461232 -517.0979 -517.0979 521.18177 -140.76642 818.77161 885.54012 -517.0979 0 1461300 -517.09993 -517.09993 54.127936 66.46018 37.566894 58.356735 -517.09993 0 1461400 -517.09996 -517.09996 -0.27745714 -0.34357069 -0.18064539 -0.30815535 -517.09996 0 1461500 -517.09996 -517.09996 0.19515674 0.22904234 -0.22152366 0.57795153 -517.09996 0 1461600 -517.09996 -517.09996 0.0052806515 0.29445938 0.71624933 -0.99486675 -517.09996 0 1461700 -517.09996 -517.09996 0.13190325 -0.19247471 0.26023024 0.32795422 -517.09996 0 1461800 -517.09996 -517.09996 -0.065854452 -0.023991351 -0.10249433 -0.07107767 -517.09996 0 1461900 -517.09996 -517.09996 0.00031415706 8.1144175e-05 0.00035334048 0.00050798652 -517.09996 0 1462000 -517.09996 -517.09996 1.5111432e-07 4.9125028e-07 -2.5069194e-07 2.1278461e-07 -517.09996 0 1462100 -517.09996 -517.09996 -7.6507635e-08 1.4965323e-07 6.6876826e-08 -4.4605296e-07 -517.09996 0 1462154 -517.09996 -517.09996 1.2333173e-09 4.5607177e-10 2.166198e-09 1.0776822e-09 -517.09996 0 Loop time of 0.434208 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 = -517.097902352 -517.099964675 -517.099964675 Force two-norm initial, final = 0.984429 2.66144e-12 Force max component initial, final = 0.701813 1.71682e-12 Final line search alpha, max atom move = 1 1.71682e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34563 | 0.34563 | 0.34563 | 0.0 | 79.60 Neigh | 0.013903 | 0.013903 | 0.013903 | 0.0 | 3.20 Comm | 0.01808 | 0.01808 | 0.01808 | 0.0 | 4.16 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.16 Other | | 0.05575 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462154 -516.9975 -516.9975 598.06158 -67.491256 729.97129 1131.7047 -516.9975 0 1462200 -517.00082 -517.00082 5.3525379 8.5386212 35.245171 -27.726178 -517.00082 0 1462300 -517.00094 -517.00094 0.97832004 -0.61802029 0.51151753 3.0414629 -517.00094 0 1462400 -517.00094 -517.00094 -1.8300147 -1.8140564 -1.633151 -2.0428368 -517.00094 0 1462500 -517.00094 -517.00094 -0.67872159 -1.372928 -0.63791322 -0.025323576 -517.00094 0 1462600 -517.00094 -517.00094 -0.23156579 -0.2527127 -0.1807655 -0.26121917 -517.00094 0 1462700 -517.00094 -517.00094 -0.02371255 -0.03885016 -0.065787189 0.033499699 -517.00094 0 1462800 -517.00094 -517.00094 -0.10383737 -0.076159902 -0.12369931 -0.11165289 -517.00094 0 1462899 -517.00094 -517.00094 -3.3892336e-05 -0.017806754 -0.0032189807 0.020924058 -517.00094 0 Loop time of 0.361288 on 1 procs for 745 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.997500519 -517.000940263 -517.000940263 Force two-norm initial, final = 1.10145 2.30126e-05 Force max component initial, final = 0.897142 1.6588e-05 Final line search alpha, max atom move = 1 1.6588e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27662 | 0.27662 | 0.27662 | 0.0 | 76.57 Neigh | 0.023604 | 0.023604 | 0.023604 | 0.0 | 6.53 Comm | 0.015606 | 0.015606 | 0.015606 | 0.0 | 4.32 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.18 Other | | 0.04471 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9395 ave 9395 max 9395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9395 Ave neighs/atom = 80.9914 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 : 1462899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462899 -516.89057 -516.89057 693.74384 118.97795 617.69838 1344.5552 -516.89057 0 1462900 -516.89079 -516.89079 -254.54155 -487.8919 -248.81704 -26.915709 -516.89079 0 1463000 -516.89577 -516.89577 -6.5019422 -16.263995 4.5246958 -7.7665268 -516.89577 0 1463100 -516.89579 -516.89579 -0.60252298 -0.68824222 -0.67363121 -0.4456955 -516.89579 0 1463200 -516.89579 -516.89579 0.30122554 -0.2402639 -0.14147624 1.2854168 -516.89579 0 1463300 -516.89579 -516.89579 0.076938656 0.091908482 0.062706701 0.076200786 -516.89579 0 1463400 -516.89579 -516.89579 -0.0015876042 -0.0019301773 -0.0012920615 -0.0015405736 -516.89579 0 1463483 -516.89579 -516.89579 4.388155e-05 7.5859078e-05 3.9993964e-05 1.5791609e-05 -516.89579 0 Loop time of 0.274564 on 1 procs for 584 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 = -516.890572975 -516.895791255 -516.895791255 Force two-norm initial, final = 1.21958 1.55789e-07 Force max component initial, final = 1.06622 6.01821e-08 Final line search alpha, max atom move = 1 6.01821e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2118 | 0.2118 | 0.2118 | 0.0 | 77.14 Neigh | 0.016722 | 0.016722 | 0.016722 | 0.0 | 6.09 Comm | 0.011732 | 0.011732 | 0.011732 | 0.0 | 4.27 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.17 Other | | 0.03375 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 1463483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463483 -516.79587 -516.79587 861.68096 487.12912 516.95996 1580.9538 -516.79587 0 1463500 -516.80297 -516.80297 -116.09031 -129.48831 -127.6903 -91.092314 -516.80297 0 1463600 -516.80409 -516.80409 41.47978 48.844872 -26.668604 102.26307 -516.80409 0 1463700 -516.80414 -516.80414 10.953008 7.5704179 5.2742755 20.014332 -516.80414 0 1463800 -516.80414 -516.80414 -2.5043828 -4.2388194 -1.6699202 -1.6044088 -516.80414 0 1463900 -516.80414 -516.80414 0.051034392 0.072631127 0.032425869 0.048046179 -516.80414 0 1464000 -516.80414 -516.80414 -0.0048191528 0.0027804097 -0.014763942 -0.0024739265 -516.80414 0 1464100 -516.80414 -516.80414 5.3413049e-05 0.00015708653 -0.00042800642 0.00043115904 -516.80414 0 1464114 -516.80414 -516.80414 -0.00025356549 -0.00054759496 6.961834e-05 -0.00028271986 -516.80414 0 Loop time of 0.307541 on 1 procs for 631 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.795868789 -516.804144965 -516.804144965 Force two-norm initial, final = 1.42699 5.17412e-07 Force max component initial, final = 1.25421 4.34608e-07 Final line search alpha, max atom move = 1 4.34608e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22449 | 0.22449 | 0.22449 | 0.0 | 72.99 Neigh | 0.032864 | 0.032864 | 0.032864 | 0.0 | 10.69 Comm | 0.013862 | 0.013862 | 0.013862 | 0.0 | 4.51 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.04 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.15 Other | | 0.03576 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 Neighbor list builds = 130 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 : 1464114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464114 -516.73626 -516.73626 1008.5263 877.99753 440.15354 1707.4279 -516.73626 0 1464200 -516.74725 -516.74725 7.1661505 9.6366342 3.8312878 8.0305294 -516.74725 0 1464300 -516.74741 -516.74741 -2.7429806 4.4434525 -5.7132389 -6.9591554 -516.74741 0 1464400 -516.74742 -516.74742 0.5122306 0.33096015 0.82447409 0.38125757 -516.74742 0 1464500 -516.74742 -516.74742 -0.15146049 -0.15575198 -0.13769262 -0.16093686 -516.74742 0 1464600 -516.74742 -516.74742 -2.486592e-06 0.00018204202 0.00014850394 -0.00033800573 -516.74742 0 1464617 -516.74742 -516.74742 -9.8954777e-05 -7.8977078e-05 -7.6629626e-05 -0.00014125763 -516.74742 0 Loop time of 0.257477 on 1 procs for 503 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 = -516.736260202 -516.747419111 -516.747419111 Force two-norm initial, final = 1.61858 1.42349e-07 Force max component initial, final = 1.35536 1.12161e-07 Final line search alpha, max atom move = 1 1.12161e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18883 | 0.18883 | 0.18883 | 0.0 | 73.34 Neigh | 0.025951 | 0.025951 | 0.025951 | 0.0 | 10.08 Comm | 0.011514 | 0.011514 | 0.011514 | 0.0 | 4.47 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.16 Other | | 0.0307 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464617 -516.71927 -516.71927 659.43774 613.44872 309.29033 1055.5742 -516.71927 0 1464700 -516.72361 -516.72361 -87.517528 -154.04063 -91.290381 -17.22157 -516.72361 0 1464800 -516.72368 -516.72368 1.3889879 1.1673915 2.1590446 0.84052745 -516.72368 0 1464900 -516.72368 -516.72368 0.0014768207 0.0029018415 0.0033003764 -0.0017717558 -516.72368 0 1464947 -516.72368 -516.72368 0.023329064 0.075306571 -0.030669729 0.025350352 -516.72368 0 Loop time of 0.167366 on 1 procs for 330 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 = -516.719270678 -516.723679554 -516.723679554 Force two-norm initial, final = 1.03232 7.24633e-05 Force max component initial, final = 0.838585 5.98443e-05 Final line search alpha, max atom move = 1 5.98443e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11877 | 0.11877 | 0.11877 | 0.0 | 70.96 Neigh | 0.020817 | 0.020817 | 0.020817 | 0.0 | 12.44 Comm | 0.0077693 | 0.0077693 | 0.0077693 | 0.0 | 4.64 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.03 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.17 Other | | 0.01968 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 1464947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464947 -516.71955 -516.71955 152.05152 127.38921 65.293733 263.47161 -516.71955 0 1465000 -516.71977 -516.71977 -0.20500809 -0.94190746 -1.9169669 2.2438501 -516.71977 0 1465100 -516.71977 -516.71977 -2.0712462 -2.981598 2.3731118 -5.6052525 -516.71977 0 1465200 -516.71977 -516.71977 -0.73975997 -2.3126151 0.63842394 -0.5450887 -516.71977 0 1465300 -516.71977 -516.71977 0.017824402 2.2400741 -1.3286252 -0.8579757 -516.71977 0 1465400 -516.71977 -516.71977 -0.0026690782 0.0069732604 -0.0064668827 -0.0085136124 -516.71977 0 1465500 -516.71977 -516.71977 -7.2078624e-05 -6.5335853e-05 -5.7439623e-05 -9.3460396e-05 -516.71977 0 1465530 -516.71977 -516.71977 -3.4864814e-06 -5.280423e-06 1.0556465e-05 -1.5735486e-05 -516.71977 0 Loop time of 0.27743 on 1 procs for 583 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 = -516.719552252 -516.719774023 -516.719774023 Force two-norm initial, final = 0.244175 2.6073e-08 Force max component initial, final = 0.209423 1.2508e-08 Final line search alpha, max atom move = 1 1.2508e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21989 | 0.21989 | 0.21989 | 0.0 | 79.26 Neigh | 0.0070441 | 0.0070441 | 0.0070441 | 0.0 | 2.54 Comm | 0.011872 | 0.011872 | 0.011872 | 0.0 | 4.28 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.18 Other | | 0.03803 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9429 ave 9429 max 9429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9429 Ave neighs/atom = 81.2845 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 : 1465530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465530 -516.73069 -516.73069 -377.66938 -412.29677 -210.25628 -510.4551 -516.73069 0 1465600 -516.73201 -516.73201 -38.373219 -26.864744 -75.978181 -12.276731 -516.73201 0 1465700 -516.73203 -516.73203 1.3483794 2.3114188 1.6541166 0.079602814 -516.73203 0 1465800 -516.73203 -516.73203 -0.11338396 -0.082378577 0.17142515 -0.42919845 -516.73203 0 1465900 -516.73203 -516.73203 -0.16357942 -0.1490695 -0.18071653 -0.16095223 -516.73203 0 1466000 -516.73203 -516.73203 -0.00054656461 -0.0043725386 -0.00013843693 0.0028712817 -516.73203 0 1466100 -516.73203 -516.73203 -0.0015856908 -0.0016701914 -0.001869906 -0.0012169749 -516.73203 0 1466200 -516.73203 -516.73203 -0.00011209356 -0.00024365484 6.6841471e-06 -9.9309991e-05 -516.73203 0 1466300 -516.73203 -516.73203 -2.1892864e-07 -1.6803758e-06 -4.395467e-07 1.4631365e-06 -516.73203 0 1466385 -516.73203 -516.73203 -7.0156939e-09 -5.7268992e-09 2.81879e-10 -1.5602062e-08 -516.73203 0 Loop time of 0.387681 on 1 procs for 855 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.730693859 -516.732034121 -516.732034121 Force two-norm initial, final = 0.567455 1.36775e-11 Force max component initial, final = 0.405791 1.24012e-11 Final line search alpha, max atom move = 1 1.24012e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30902 | 0.30902 | 0.30902 | 0.0 | 79.71 Neigh | 0.012724 | 0.012724 | 0.012724 | 0.0 | 3.28 Comm | 0.015983 | 0.015983 | 0.015983 | 0.0 | 4.12 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.03 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.18 Other | | 0.04914 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 45 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466385 -516.7611 -516.7611 -788.64383 -814.69159 -419.0185 -1132.2214 -516.7611 0 1466400 -516.76629 -516.76629 -22.788516 221.16319 -349.68384 60.1551 -516.76629 0 1466500 -516.76729 -516.76729 -24.165647 -35.336101 23.92843 -61.089269 -516.76729 0 1466600 -516.76731 -516.76731 -4.2412483 -9.0476997 1.5388423 -5.2148876 -516.76731 0 1466700 -516.76731 -516.76731 -0.32245897 -0.33993376 -0.20957133 -0.41787182 -516.76731 0 1466800 -516.76732 -516.76732 0.28674885 0.17630367 0.4373232 0.24661967 -516.76732 0 1466890 -516.76732 -516.76732 0.10389449 0.074973213 0.10608146 0.13062879 -516.76732 0 Loop time of 0.243325 on 1 procs for 505 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.761102233 -516.767315135 -516.767315135 Force two-norm initial, final = 1.19994 0.000147343 Force max component initial, final = 0.899803 0.000103784 Final line search alpha, max atom move = 1 0.000103784 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18237 | 0.18237 | 0.18237 | 0.0 | 74.95 Neigh | 0.021244 | 0.021244 | 0.021244 | 0.0 | 8.73 Comm | 0.01055 | 0.01055 | 0.01055 | 0.0 | 4.34 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.18 Other | | 0.02867 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 1466890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466890 -516.82743 -516.82743 -947.94652 -836.6857 -532.07701 -1475.0768 -516.82743 0 1466900 -516.83499 -516.83499 -372.4981 263.36539 -502.38962 -878.47007 -516.83499 0 1467000 -516.83721 -516.83721 0.51940497 -24.027247 -4.6757622 30.261225 -516.83721 0 1467100 -516.83723 -516.83723 -2.0788408 5.9918419 -5.9950711 -6.2332933 -516.83723 0 1467200 -516.83723 -516.83723 0.34983959 0.67177526 0.3070431 0.070700426 -516.83723 0 1467300 -516.83723 -516.83723 -7.1710306e-05 0.00065780452 0.00099150222 -0.0018644377 -516.83723 0 1467400 -516.83723 -516.83723 -0.0056864075 -0.0052402912 -0.0074669061 -0.0043520254 -516.83723 0 1467500 -516.83723 -516.83723 0.00021828112 0.00021465105 0.00031629992 0.00012389239 -516.83723 0 1467600 -516.83723 -516.83723 9.7839227e-07 1.7823165e-06 2.05381e-06 -9.0094972e-07 -516.83723 0 1467700 -516.83723 -516.83723 8.6180815e-10 5.9858742e-09 1.2026579e-08 -1.5427029e-08 -516.83723 0 1467726 -516.83723 -516.83723 6.3787369e-09 4.4093411e-09 1.6889681e-08 -2.162811e-09 -516.83723 0 Loop time of 0.379095 on 1 procs for 836 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.827434904 -516.837230742 -516.837230742 Force two-norm initial, final = 1.46901 1.45014e-11 Force max component initial, final = 1.17157 1.34045e-11 Final line search alpha, max atom move = 1 1.34045e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29317 | 0.29317 | 0.29317 | 0.0 | 77.33 Neigh | 0.022496 | 0.022496 | 0.022496 | 0.0 | 5.93 Comm | 0.016242 | 0.016242 | 0.016242 | 0.0 | 4.28 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.04 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.17 Other | | 0.04639 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467726 -516.92514 -516.92514 -750.89463 -390.64137 -601.07363 -1260.9689 -516.92514 0 1467800 -516.93138 -516.93138 -18.126577 -7.1320715 -14.891862 -32.355798 -516.93138 0 1467900 -516.93146 -516.93146 -7.0740079 -10.238702 -8.0407713 -2.9425506 -516.93146 0 1468000 -516.93146 -516.93146 0.58466697 -0.44610597 0.58558624 1.6145206 -516.93146 0 1468100 -516.93146 -516.93146 -0.0010019714 0.0012213161 -0.0015734176 -0.0026538126 -516.93146 0 1468200 -516.93146 -516.93146 -3.4955663e-05 -0.00030254201 0.00072483873 -0.00052716371 -516.93146 0 1468295 -516.93146 -516.93146 2.4255595e-06 -3.2586566e-06 2.6718231e-06 7.863512e-06 -516.93146 0 Loop time of 0.274501 on 1 procs for 569 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 = -516.925144287 -516.931457394 -516.931457394 Force two-norm initial, final = 1.20151 1.92262e-08 Force max component initial, final = 1.00082 6.24041e-09 Final line search alpha, max atom move = 1 6.24041e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21009 | 0.21009 | 0.21009 | 0.0 | 76.53 Neigh | 0.018303 | 0.018303 | 0.018303 | 0.0 | 6.67 Comm | 0.011891 | 0.011891 | 0.011891 | 0.0 | 4.33 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.17 Other | | 0.03367 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 1468295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468295 -517.02563 -517.02563 -617.13377 -101.69361 -693.48326 -1056.2244 -517.02563 0 1468300 -517.02814 -517.02814 -5.7626862 490.22705 620.97999 -1128.4951 -517.02814 0 1468400 -517.02971 -517.02971 -12.14073 -5.6047023 -11.259463 -19.558024 -517.02971 0 1468500 -517.02973 -517.02973 0.463321 1.0675433 0.11483388 0.20758583 -517.02973 0 1468600 -517.02973 -517.02973 -0.043288362 -0.018557375 -0.038967038 -0.072340673 -517.02973 0 1468700 -517.02973 -517.02973 -0.00055561836 -0.0044300573 -0.0042776968 0.0070408991 -517.02973 0 1468800 -517.02973 -517.02973 0.00012437001 0.00011611299 0.00010328688 0.00015371015 -517.02973 0 1468900 -517.02973 -517.02973 -5.9190565e-05 1.4518544e-05 -8.2966172e-05 -0.00010912407 -517.02973 0 1469000 -517.02973 -517.02973 -1.1531089e-06 -2.3572347e-06 -2.5132896e-06 1.4111976e-06 -517.02973 0 1469057 -517.02973 -517.02973 1.3585248e-08 2.6056708e-08 -6.7122122e-09 2.1411247e-08 -517.02973 0 Loop time of 0.365245 on 1 procs for 762 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.025626026 -517.029726374 -517.029726374 Force two-norm initial, final = 1.04547 2.93636e-11 Force max component initial, final = 0.837896 2.06614e-11 Final line search alpha, max atom move = 1 2.06614e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28151 | 0.28151 | 0.28151 | 0.0 | 77.07 Neigh | 0.0211 | 0.0211 | 0.0211 | 0.0 | 5.78 Comm | 0.0158 | 0.0158 | 0.0158 | 0.0 | 4.33 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.17 Other | | 0.04608 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 Neighbor list builds = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469057 -517.11127 -517.11127 -534.37552 40.474329 -788.20493 -855.39596 -517.11127 0 1469100 -517.11373 -517.11373 -18.102545 -18.250563 -18.719147 -17.337925 -517.11373 0 1469200 -517.11387 -517.11387 5.2108228 5.8166568 4.212188 5.6036235 -517.11387 0 1469300 -517.11387 -517.11387 0.73889702 0.55444723 2.1092286 -0.44698478 -517.11387 0 1469400 -517.11387 -517.11387 0.39708034 1.3931819 -0.74048556 0.53854465 -517.11387 0 1469500 -517.11387 -517.11387 0.0072232821 -0.00034850417 0.0081606149 0.013857736 -517.11387 0 1469537 -517.11387 -517.11387 -0.00076673289 -0.0041244789 -0.0081384008 0.0099626811 -517.11387 0 Loop time of 0.250811 on 1 procs for 480 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 = -517.111267405 -517.113874815 -517.113874815 Force two-norm initial, final = 0.951365 1.26569e-05 Force max component initial, final = 0.678325 7.89991e-06 Final line search alpha, max atom move = 1 7.89991e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19031 | 0.19031 | 0.19031 | 0.0 | 75.88 Neigh | 0.020446 | 0.020446 | 0.020446 | 0.0 | 8.15 Comm | 0.010619 | 0.010619 | 0.010619 | 0.0 | 4.23 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.16 Other | | 0.02897 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 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 : 1469537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469537 -517.16766 -517.16766 -392.52517 180.80818 -783.24758 -575.13612 -517.16766 0 1469600 -517.16885 -517.16885 -80.232601 -75.375072 -137.49897 -27.823757 -517.16885 0 1469700 -517.16888 -517.16888 -1.8338088 -2.7551764 -2.5758487 -0.17040143 -517.16888 0 1469800 -517.16888 -517.16888 -0.4964544 0.17614515 -0.65365159 -1.0118568 -517.16888 0 1469900 -517.16888 -517.16888 0.00082573779 -0.0008640525 0.00088732016 0.0024539457 -517.16888 0 1469925 -517.16888 -517.16888 -9.5198208e-05 -0.00215114 0.00019762177 0.0016679236 -517.16888 0 Loop time of 0.2191 on 1 procs for 388 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.167657302 -517.168877864 -517.168877864 Force two-norm initial, final = 0.798789 8.44027e-06 Force max component initial, final = 0.620922 1.70462e-06 Final line search alpha, max atom move = 1 1.70462e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17081 | 0.17081 | 0.17081 | 0.0 | 77.96 Neigh | 0.013304 | 0.013304 | 0.013304 | 0.0 | 6.07 Comm | 0.0086491 | 0.0086491 | 0.0086491 | 0.0 | 3.95 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.04 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.16 Other | | 0.02589 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 1469925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469925 -517.1856 -517.1856 -151.9811 397.22926 -656.04634 -197.12624 -517.1856 0 1470000 -517.18583 -517.18583 0.30481161 1.2675098 1.7206359 -2.0737109 -517.18583 0 1470100 -517.18583 -517.18583 0.0014116611 -0.0036524429 -0.020047177 0.027934603 -517.18583 0 1470200 -517.18583 -517.18583 -0.0035310206 0.0027292291 -0.0050355497 -0.0082867413 -517.18583 0 1470300 -517.18583 -517.18583 0.00021865075 -0.0016629121 0.0017138967 0.00060496767 -517.18583 0 1470400 -517.18583 -517.18583 7.1415782e-08 9.3750858e-07 1.1013469e-06 -1.8246081e-06 -517.18583 0 1470500 -517.18583 -517.18583 -2.9232752e-09 -7.5680541e-09 -3.4042914e-08 3.2841142e-08 -517.18583 0 1470525 -517.18583 -517.18583 -5.5428665e-09 -9.5461876e-09 -9.0030037e-09 1.9205918e-09 -517.18583 0 Loop time of 0.304992 on 1 procs for 600 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 = -517.185595361 -517.185833336 -517.185833336 Force two-norm initial, final = 0.629877 1.21165e-11 Force max component initial, final = 0.519968 7.5637e-12 Final line search alpha, max atom move = 1 7.5637e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2523 | 0.2523 | 0.2523 | 0.0 | 82.72 Neigh | 0.0043037 | 0.0043037 | 0.0043037 | 0.0 | 1.41 Comm | 0.011369 | 0.011369 | 0.011369 | 0.0 | 3.73 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.16 Other | | 0.03642 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 1470525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470525 -517.15971 -517.15971 229.74899 875.1269 -485.66587 299.78593 -517.15971 0 1470600 -517.16018 -517.16018 -8.3822549 -9.5194135 -11.359898 -4.2674532 -517.16018 0 1470700 -517.16018 -517.16018 -0.25129714 -0.69225003 0.2952241 -0.35686549 -517.16018 0 1470800 -517.16018 -517.16018 0.22426973 0.20667401 0.47815518 -0.012020005 -517.16018 0 1470900 -517.16018 -517.16018 0.025310235 -0.015600743 0.019295916 0.072235531 -517.16018 0 1471000 -517.16018 -517.16018 0.072026679 0.023270091 0.11763452 0.075175423 -517.16018 0 1471100 -517.16018 -517.16018 0.059640241 0.064516672 0.16537826 -0.050974206 -517.16018 0 1471200 -517.16018 -517.16018 0.021184415 -0.010089514 0.029036812 0.044605946 -517.16018 0 1471204 -517.16018 -517.16018 0.031434737 0.029818327 0.022653127 0.041832759 -517.16018 0 Loop time of 0.328235 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.159707457 -517.160181648 -517.160181648 Force two-norm initial, final = 0.831979 5.26745e-05 Force max component initial, final = 0.693547 3.31545e-05 Final line search alpha, max atom move = 1 3.31545e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27004 | 0.27004 | 0.27004 | 0.0 | 82.27 Neigh | 0.0074487 | 0.0074487 | 0.0074487 | 0.0 | 2.27 Comm | 0.012114 | 0.012114 | 0.012114 | 0.0 | 3.69 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.16 Other | | 0.03801 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471204 -517.0858 -517.0858 442.23127 1005.2434 -379.18354 700.63396 -517.0858 0 1471300 -517.08767 -517.08767 -0.27559713 2.1510194 -1.8678602 -1.1099507 -517.08767 0 1471400 -517.08769 -517.08769 -0.68210006 -0.15796692 -0.75225193 -1.1360813 -517.08769 0 1471500 -517.08769 -517.08769 -0.38682197 -1.1229202 0.13953473 -0.17708048 -517.08769 0 1471600 -517.08769 -517.08769 1.5933377 2.3135965 1.064077 1.4023397 -517.08769 0 1471700 -517.08769 -517.08769 -0.0014827292 -0.002286123 -0.014359148 0.012197083 -517.08769 0 1471800 -517.08769 -517.08769 8.1789076e-05 0.0004850943 1.8660187e-05 -0.00025838726 -517.08769 0 1471890 -517.08769 -517.08769 3.168509e-06 8.6004707e-06 -3.0350543e-06 3.9401107e-06 -517.08769 0 Loop time of 0.320077 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.085802403 -517.087687615 -517.087687615 Force two-norm initial, final = 1.03417 1.71547e-08 Force max component initial, final = 0.796767 6.81628e-09 Final line search alpha, max atom move = 1 6.81628e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25825 | 0.25825 | 0.25825 | 0.0 | 80.68 Neigh | 0.010127 | 0.010127 | 0.010127 | 0.0 | 3.16 Comm | 0.012842 | 0.012842 | 0.012842 | 0.0 | 4.01 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.03 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.17 Other | | 0.03824 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 1471890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471890 -516.97483 -516.97483 410.90905 639.34558 -331.15596 924.53753 -516.97483 0 1471900 -516.97729 -516.97729 270.84422 515.29558 6.4918775 290.74519 -516.97729 0 1472000 -516.97802 -516.97802 -0.99632915 1.3759479 -6.5835249 2.2185896 -516.97802 0 1472100 -516.97803 -516.97803 0.055281118 -0.095526543 0.66492587 -0.40355597 -516.97803 0 1472200 -516.97803 -516.97803 0.10812239 0.2719833 0.064083458 -0.011699575 -516.97803 0 1472300 -516.97803 -516.97803 0.0012707199 0.0015665665 0.00089911931 0.0013464739 -516.97803 0 1472400 -516.97803 -516.97803 7.5070794e-05 0.00019307598 -4.3452247e-06 3.6481621e-05 -516.97803 0 1472500 -516.97803 -516.97803 9.5931797e-07 1.2063952e-06 5.5784974e-07 1.113709e-06 -516.97803 0 1472514 -516.97803 -516.97803 -4.3575626e-09 4.4815454e-08 9.341026e-08 -1.512984e-07 -516.97803 0 Loop time of 0.311901 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.974830277 -516.978032551 -516.978032551 Force two-norm initial, final = 0.962213 3.01851e-10 Force max component initial, final = 0.732991 1.19949e-10 Final line search alpha, max atom move = 1 1.19949e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24068 | 0.24068 | 0.24068 | 0.0 | 77.17 Neigh | 0.020597 | 0.020597 | 0.020597 | 0.0 | 6.60 Comm | 0.013029 | 0.013029 | 0.013029 | 0.0 | 4.18 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.04 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.17 Other | | 0.03695 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9477 ave 9477 max 9477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9477 Ave neighs/atom = 81.6983 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 : 1472514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472514 -516.844 -516.844 404.35099 357.04077 -283.0271 1139.0393 -516.844 0 1472600 -516.84903 -516.84903 13.447535 16.017271 34.377324 -10.051989 -516.84903 0 1472700 -516.84908 -516.84908 -0.8131795 -2.4276565 9.9066357 -9.9185176 -516.84908 0 1472800 -516.84908 -516.84908 0.0052472816 -0.17794212 -0.46122307 0.65490703 -516.84908 0 1472900 -516.84908 -516.84908 0.020326722 -0.17199969 -0.30459505 0.53757491 -516.84908 0 1473000 -516.84908 -516.84908 -0.063345002 -0.13957141 -0.078088951 0.027625354 -516.84908 0 1473100 -516.84908 -516.84908 0.0015479029 0.0057025512 0.02279811 -0.023856952 -516.84908 0 1473200 -516.84908 -516.84908 -0.0032037248 -0.0035743799 -0.0089989902 0.0029621957 -516.84908 0 1473300 -516.84908 -516.84908 -0.00013836791 -0.00019718646 -0.00023246961 1.4552342e-05 -516.84908 0 1473340 -516.84908 -516.84908 -1.3822345e-07 -1.1649703e-07 3.1739397e-08 -3.2991272e-07 -516.84908 0 Loop time of 0.427788 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.844003749 -516.849084488 -516.849084488 Force two-norm initial, final = 1.02112 1.07028e-09 Force max component initial, final = 0.903306 2.61619e-10 Final line search alpha, max atom move = 1 2.61619e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32936 | 0.32936 | 0.32936 | 0.0 | 76.99 Neigh | 0.027871 | 0.027871 | 0.027871 | 0.0 | 6.52 Comm | 0.017987 | 0.017987 | 0.017987 | 0.0 | 4.20 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.16 Other | | 0.05178 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 1473340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473340 -516.71431 -516.71431 382.33075 70.921739 -217.47709 1293.5476 -516.71431 0 1473400 -516.72094 -516.72094 -87.192033 -38.959624 -32.179799 -190.43668 -516.72094 0 1473500 -516.72125 -516.72125 -78.842129 -84.030458 -82.68664 -69.809288 -516.72125 0 1473600 -516.72126 -516.72126 0.56998756 0.56237584 2.9736561 -1.8260692 -516.72126 0 1473700 -516.72126 -516.72126 0.59439564 0.60398073 0.67395922 0.50524696 -516.72126 0 1473800 -516.72126 -516.72126 -0.0014223187 -0.15233482 0.22142211 -0.073354254 -516.72126 0 1473900 -516.72126 -516.72126 0.010906826 -0.024149108 0.086922861 -0.030053276 -516.72126 0 1474000 -516.72126 -516.72126 0.0047463615 -0.017743826 0.0084409519 0.023541959 -516.72126 0 1474100 -516.72126 -516.72126 4.2297691e-05 -8.6878549e-05 -1.3811207e-05 0.00022758283 -516.72126 0 1474200 -516.72126 -516.72126 1.9132581e-07 2.1744712e-06 3.2577903e-06 -4.8582841e-06 -516.72126 0 1474300 -516.72126 -516.72126 5.1309315e-09 -4.4311043e-09 1.6664906e-08 3.1589927e-09 -516.72126 0 1474367 -516.72126 -516.72126 -3.6145404e-09 -1.4565691e-09 -7.7515638e-09 -1.6354884e-09 -516.72126 0 Loop time of 0.497266 on 1 procs for 1027 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 = -516.714305327 -516.721261661 -516.721261661 Force two-norm initial, final = 1.10111 1.06023e-11 Force max component initial, final = 1.02618 6.15243e-12 Final line search alpha, max atom move = 1 6.15243e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3901 | 0.3901 | 0.3901 | 0.0 | 78.45 Neigh | 0.025983 | 0.025983 | 0.025983 | 0.0 | 5.23 Comm | 0.020575 | 0.020575 | 0.020575 | 0.0 | 4.14 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.18 Other | | 0.05959 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1474367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474367 -516.60096 -516.60096 244.08474 -432.13672 -136.73315 1301.1241 -516.60096 0 1474400 -516.60815 -516.60815 87.232022 193.31105 157.17282 -88.787802 -516.60815 0 1474500 -516.6087 -516.6087 -6.4904161 -8.6449685 -4.3894877 -6.4367922 -516.6087 0 1474600 -516.60872 -516.60872 0.14699273 0.56189152 0.18704211 -0.30795544 -516.60872 0 1474700 -516.60872 -516.60872 -0.69662243 -1.9185556 -0.61103528 0.43972364 -516.60872 0 1474800 -516.60872 -516.60872 0.02105306 0.042460294 -0.0086508181 0.029349704 -516.60872 0 1474900 -516.60872 -516.60872 0.002489066 0.0022555607 0.0036472232 0.0015644141 -516.60872 0 1475000 -516.60872 -516.60872 0.00026990592 0.00016184688 0.00047730054 0.00017057034 -516.60872 0 1475053 -516.60872 -516.60872 -5.7905988e-05 3.4803744e-05 -0.00012374385 -8.4777856e-05 -516.60872 0 Loop time of 0.365919 on 1 procs for 686 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 = -516.600958134 -516.608716747 -516.608716747 Force two-norm initial, final = 1.15272 1.26638e-07 Force max component initial, final = 1.03258 9.82403e-08 Final line search alpha, max atom move = 1 9.82403e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28224 | 0.28224 | 0.28224 | 0.0 | 77.13 Neigh | 0.023079 | 0.023079 | 0.023079 | 0.0 | 6.31 Comm | 0.015244 | 0.015244 | 0.015244 | 0.0 | 4.17 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.16 Other | | 0.04467 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1475053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475053 -516.51548 -516.51548 145.69084 -824.05976 -44.947357 1306.0796 -516.51548 0 1475100 -516.52449 -516.52449 36.263839 45.735452 49.265804 13.79026 -516.52449 0 1475200 -516.52505 -516.52505 -2.2876387 -9.6296871 1.4561984 1.3105727 -516.52505 0 1475300 -516.52506 -516.52506 6.9973141 3.9790715 4.9028908 12.10998 -516.52506 0 1475400 -516.52506 -516.52506 0.59986577 0.049066941 0.95687277 0.7936576 -516.52506 0 1475500 -516.52506 -516.52506 0.0014436447 0.0015250178 -0.0024051666 0.0052110829 -516.52506 0 1475600 -516.52506 -516.52506 0.0018266254 0.001918749 0.0024874208 0.0010737065 -516.52506 0 1475700 -516.52506 -516.52506 5.7491091e-06 1.2869846e-05 -2.042205e-05 2.4799531e-05 -516.52506 0 1475800 -516.52506 -516.52506 7.7818223e-08 -1.8890638e-07 3.4886751e-07 7.3493537e-08 -516.52506 0 1475900 -516.52506 -516.52506 -5.6579277e-09 -1.1793551e-08 -1.1310463e-08 6.1302313e-09 -516.52506 0 1475901 -516.52506 -516.52506 3.9483477e-09 7.1898141e-09 8.3688647e-09 -3.7136356e-09 -516.52506 0 Loop time of 0.427412 on 1 procs for 848 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 = -516.515481414 -516.525061871 -516.525061871 Force two-norm initial, final = 1.28264 1.44597e-11 Force max component initial, final = 1.03688 6.64654e-12 Final line search alpha, max atom move = 1 6.64654e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33137 | 0.33137 | 0.33137 | 0.0 | 77.53 Neigh | 0.028624 | 0.028624 | 0.028624 | 0.0 | 6.70 Comm | 0.017182 | 0.017182 | 0.017182 | 0.0 | 4.02 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.17 Other | | 0.04937 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 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 : 1475901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475901 -516.47509 -516.47509 157.81432 -1006.5417 43.421277 1436.5634 -516.47509 0 1476000 -516.48714 -516.48714 -35.430479 -49.48175 -143.25225 86.442567 -516.48714 0 1476100 -516.48742 -516.48742 0.86360246 0.25022391 1.1623326 1.1782508 -516.48742 0 1476200 -516.48743 -516.48743 -4.0838539 -4.9945417 -1.4817861 -5.7752338 -516.48743 0 1476300 -516.48743 -516.48743 0.017345054 0.021243137 0.016846166 0.01394586 -516.48743 0 1476359 -516.48743 -516.48743 -0.010426611 -0.027078477 -0.016666811 0.012465455 -516.48743 0 Loop time of 0.244489 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.475091709 -516.48742621 -516.48742621 Force two-norm initial, final = 1.44623 2.96865e-05 Force max component initial, final = 1.14101 2.15271e-05 Final line search alpha, max atom move = 1 2.15271e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17793 | 0.17793 | 0.17793 | 0.0 | 72.78 Neigh | 0.029889 | 0.029889 | 0.029889 | 0.0 | 12.22 Comm | 0.010399 | 0.010399 | 0.010399 | 0.0 | 4.25 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.16 Other | | 0.02583 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 117 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476359 -516.4831 -516.4831 10.752878 -951.50487 -56.473697 1040.2372 -516.4831 0 1476400 -516.48784 -516.48784 96.911287 261.80711 103.58202 -74.655271 -516.48784 0 1476500 -516.48823 -516.48823 0.45539645 6.9294041 -6.6788083 1.1155936 -516.48823 0 1476600 -516.48824 -516.48824 0.031600867 -0.065028007 0.29494048 -0.13510988 -516.48824 0 1476700 -516.48824 -516.48824 0.10733577 -0.1609906 0.16411763 0.31888028 -516.48824 0 1476800 -516.48825 -516.48825 -0.29712447 -0.37328197 -0.19760059 -0.32049086 -516.48825 0 1476900 -516.48825 -516.48825 -0.45505284 -0.49008785 -0.31495773 -0.56011295 -516.48825 0 1477000 -516.48825 -516.48825 0.11067459 0.24320522 -0.46829882 0.55711736 -516.48825 0 1477020 -516.48825 -516.48825 0.0041960393 0.047615787 -0.10698621 0.071958537 -516.48825 0 Loop time of 0.335017 on 1 procs for 661 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 = -516.483101361 -516.488245135 -516.488245135 Force two-norm initial, final = 1.1528 0.000148769 Force max component initial, final = 0.826739 8.50457e-05 Final line search alpha, max atom move = 1 8.50457e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26678 | 0.26678 | 0.26678 | 0.0 | 79.63 Neigh | 0.017591 | 0.017591 | 0.017591 | 0.0 | 5.25 Comm | 0.012767 | 0.012767 | 0.012767 | 0.0 | 3.81 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.16 Other | | 0.03725 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477020 -516.51257 -516.51257 -63.626231 -694.18034 -153.88624 657.18789 -516.51257 0 1477100 -516.51427 -516.51427 11.788874 -1.2882541 35.012153 1.6427234 -516.51427 0 1477200 -516.5143 -516.5143 1.5168912 -0.24371043 1.6813995 3.1129846 -516.5143 0 1477300 -516.5143 -516.5143 -0.038648272 -0.048262572 -0.060468665 -0.0072135805 -516.5143 0 1477400 -516.5143 -516.5143 0.24626153 0.09992555 0.18584381 0.45301523 -516.5143 0 1477500 -516.5143 -516.5143 -0.0044239189 -0.0033709324 -0.0063135123 -0.0035873119 -516.5143 0 1477600 -516.5143 -516.5143 -8.5245358e-05 -5.5752478e-05 -9.7446833e-05 -0.00010253676 -516.5143 0 1477700 -516.5143 -516.5143 3.6711127e-07 -6.169629e-06 1.3258237e-05 -5.9872742e-06 -516.5143 0 1477800 -516.5143 -516.5143 8.5683674e-09 1.399117e-07 -5.730559e-08 -5.6901005e-08 -516.5143 0 1477891 -516.5143 -516.5143 8.7677393e-09 1.3910531e-08 -3.18485e-09 1.5577537e-08 -516.5143 0 Loop time of 0.462314 on 1 procs for 871 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 = -516.51256642 -516.514300591 -516.514300591 Force two-norm initial, final = 0.788287 1.68958e-11 Force max component initial, final = 0.551856 1.23811e-11 Final line search alpha, max atom move = 1 1.23811e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36716 | 0.36716 | 0.36716 | 0.0 | 79.42 Neigh | 0.022865 | 0.022865 | 0.022865 | 0.0 | 4.95 Comm | 0.018103 | 0.018103 | 0.018103 | 0.0 | 3.92 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.17 Other | | 0.05328 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477891 -516.55293 -516.55293 -208.67683 -669.78337 -228.14626 271.89915 -516.55293 0 1477900 -516.55318 -516.55318 -56.341444 -31.395325 -53.241411 -84.387595 -516.55318 0 1478000 -516.55325 -516.55325 -1.0881905 -6.8333811 7.1913857 -3.6225761 -516.55325 0 1478100 -516.55325 -516.55325 -0.46944549 -1.5899235 0.24050679 -0.058919766 -516.55325 0 1478200 -516.55325 -516.55325 0.47667623 1.3747672 0.56310041 -0.50783893 -516.55325 0 1478300 -516.55325 -516.55325 -0.083974289 -0.055021098 -0.072977981 -0.12392379 -516.55325 0 1478400 -516.55325 -516.55325 0.00012873256 6.9872603e-05 -7.4679344e-06 0.00032379301 -516.55325 0 1478500 -516.55325 -516.55325 3.9901578e-06 7.4375968e-05 -2.1147873e-05 -4.1257622e-05 -516.55325 0 1478533 -516.55325 -516.55325 2.0721857e-06 -5.6200389e-07 3.380357e-06 3.398204e-06 -516.55325 0 Loop time of 0.308377 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.552931575 -516.553253165 -516.553253165 Force two-norm initial, final = 0.607217 8.04496e-09 Force max component initial, final = 0.532499 2.70107e-09 Final line search alpha, max atom move = 1 2.70107e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24821 | 0.24821 | 0.24821 | 0.0 | 80.49 Neigh | 0.010369 | 0.010369 | 0.010369 | 0.0 | 3.36 Comm | 0.012573 | 0.012573 | 0.012573 | 0.0 | 4.08 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.03 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.17 Other | | 0.03662 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1478533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478533 -516.59398 -516.59398 -352.82338 -697.08443 -288.03507 -73.350646 -516.59398 0 1478600 -516.59405 -516.59405 -0.30203803 -1.1222597 0.91323555 -0.69708991 -516.59405 0 1478700 -516.59405 -516.59405 0.38399992 -0.14228915 1.0596997 0.23458919 -516.59405 0 1478800 -516.59405 -516.59405 0.17105233 0.10563793 0.070336341 0.33718272 -516.59405 0 1478900 -516.59405 -516.59405 0.032424129 0.088716355 -0.40011381 0.40866984 -516.59405 0 1479000 -516.59405 -516.59405 0.00023526211 0.00036319772 -3.4278968e-05 0.00037686759 -516.59405 0 1479100 -516.59405 -516.59405 4.9688905e-05 -0.00010264168 0.00019609033 5.5618069e-05 -516.59405 0 1479200 -516.59405 -516.59405 3.4452356e-07 3.1237526e-06 -2.3018604e-06 2.1167855e-07 -516.59405 0 1479300 -516.59405 -516.59405 -7.1768942e-09 2.3821883e-08 -9.4538534e-08 4.9185968e-08 -516.59405 0 1479379 -516.59405 -516.59405 -4.4268333e-09 1.0877724e-08 -2.6013682e-08 1.8554574e-09 -516.59405 0 Loop time of 0.388109 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.593977907 -516.594046584 -516.594046584 Force two-norm initial, final = 0.602534 2.46568e-11 Force max component initial, final = 0.554157 2.06765e-11 Final line search alpha, max atom move = 1 2.06765e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32048 | 0.32048 | 0.32048 | 0.0 | 82.57 Neigh | 0.0040359 | 0.0040359 | 0.0040359 | 0.0 | 1.04 Comm | 0.015014 | 0.015014 | 0.015014 | 0.0 | 3.87 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.17 Other | | 0.04781 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479379 -516.62775 -516.62775 -393.75146 -667.39785 -284.98549 -228.87104 -516.62775 0 1479400 -516.6279 -516.6279 -19.348914 -40.247392 4.6231067 -22.422457 -516.6279 0 1479500 -516.62792 -516.62792 -0.21734713 -0.06184967 -0.52367548 -0.06651623 -516.62792 0 1479600 -516.62792 -516.62792 -0.025480359 -0.0069057041 -0.14033813 0.070802755 -516.62792 0 1479700 -516.62792 -516.62792 -0.011849975 -8.7563131e-05 -0.0038698369 -0.031592524 -516.62792 0 1479800 -516.62792 -516.62792 9.0373169e-06 -0.00027845848 0.00015568379 0.00014988664 -516.62792 0 1479889 -516.62792 -516.62792 -9.1201714e-08 -2.616372e-07 -6.8890767e-08 5.6922828e-08 -516.62792 0 Loop time of 0.243 on 1 procs for 510 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 = -516.62774991 -516.627918544 -516.627918544 Force two-norm initial, final = 0.606863 3.3327e-10 Force max component initial, final = 0.530458 2.0795e-10 Final line search alpha, max atom move = 1 2.0795e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19626 | 0.19626 | 0.19626 | 0.0 | 80.77 Neigh | 0.0074217 | 0.0074217 | 0.0074217 | 0.0 | 3.05 Comm | 0.009551 | 0.009551 | 0.009551 | 0.0 | 3.93 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.16 Other | | 0.02928 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479889 -516.65169 -516.65169 -278.12672 -489.88153 -206.08946 -138.40918 -516.65169 0 1479900 -516.65175 -516.65175 -15.539302 -10.283301 -22.349271 -13.985334 -516.65175 0 1480000 -516.65176 -516.65176 2.0167338 1.4092469 1.8923685 2.748586 -516.65176 0 1480100 -516.65176 -516.65176 0.0042990182 0.0072728641 -0.0042509294 0.00987512 -516.65176 0 1480200 -516.65176 -516.65176 4.0791209e-05 -0.00023366907 0.00028402092 7.2021778e-05 -516.65176 0 1480292 -516.65176 -516.65176 2.7393557e-08 -1.6501081e-06 1.5144124e-06 2.1787637e-07 -516.65176 0 Loop time of 0.189763 on 1 procs for 403 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 = -516.651688152 -516.651756851 -516.651756851 Force two-norm initial, final = 0.437385 2.69235e-09 Force max component initial, final = 0.389282 1.31125e-09 Final line search alpha, max atom move = 1 1.31125e-09 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15528 | 0.15528 | 0.15528 | 0.0 | 81.83 Neigh | 0.003454 | 0.003454 | 0.003454 | 0.0 | 1.82 Comm | 0.007452 | 0.007452 | 0.007452 | 0.0 | 3.93 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.16 Other | | 0.0232 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480292 -516.66648 -516.66648 -148.80363 -285.85622 -119.99764 -40.557033 -516.66648 0 1480300 -516.66649 -516.66649 2.0092129 2.9923651 1.6613953 1.3738784 -516.66649 0 1480400 -516.6665 -516.6665 -0.0073745456 -0.014641683 0.0070401475 -0.014522102 -516.6665 0 1480500 -516.6665 -516.6665 0.0038853624 -0.0024899735 -0.0090450921 0.023191153 -516.6665 0 1480600 -516.6665 -516.6665 -0.00016787542 0.00067581236 -0.00047376111 -0.00070567752 -516.6665 0 1480700 -516.6665 -516.6665 -4.2266167e-06 -2.6308398e-06 -4.0012189e-06 -6.0477914e-06 -516.6665 0 1480800 -516.6665 -516.6665 7.4517047e-09 1.8696358e-08 -4.4721142e-08 4.8379899e-08 -516.6665 0 1480835 -516.6665 -516.6665 3.0494945e-08 -1.2244321e-09 1.9002535e-08 7.3706733e-08 -516.6665 0 Loop time of 0.249514 on 1 procs for 543 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 = -516.666483151 -516.666495691 -516.666495691 Force two-norm initial, final = 0.248513 6.12749e-11 Force max component initial, final = 0.227121 5.85566e-11 Final line search alpha, max atom move = 1 5.85566e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20796 | 0.20796 | 0.20796 | 0.0 | 83.35 Neigh | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.19 Comm | 0.0094142 | 0.0094142 | 0.0094142 | 0.0 | 3.77 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.17 Other | | 0.03114 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1480835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480835 -516.67275 -516.67275 -58.886577 -117.10295 -49.400403 -10.156374 -516.67275 0 1480900 -516.67275 -516.67275 -0.042589266 0.014611807 -0.033598051 -0.10878155 -516.67275 0 1481000 -516.67275 -516.67275 -0.0053813771 -0.016210163 0.0061358967 -0.0060698646 -516.67275 0 1481100 -516.67275 -516.67275 -0.0074621723 -0.019510483 -8.5616056e-05 -0.0027904178 -516.67275 0 1481200 -516.67275 -516.67275 0.00070401815 0.00032647988 0.0010809463 0.00070462822 -516.67275 0 1481300 -516.67275 -516.67275 -4.1574765e-09 -1.6259536e-08 -4.8243481e-09 8.6114547e-09 -516.67275 0 1481381 -516.67275 -516.67275 1.8772281e-08 1.5661675e-09 3.0944402e-08 2.3806274e-08 -516.67275 0 Loop time of 0.252637 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.672751687 -516.67275348 -516.67275348 Force two-norm initial, final = 0.101303 3.58451e-11 Force max component initial, final = 0.0930343 2.45836e-11 Final line search alpha, max atom move = 1 2.45836e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21051 | 0.21051 | 0.21051 | 0.0 | 83.33 Neigh | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.19 Comm | 0.0094697 | 0.0094697 | 0.0094697 | 0.0 | 3.75 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.19 Other | | 0.03163 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1481381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481381 -516.67047 -516.67047 21.398644 42.636758 17.991592 3.5675819 -516.67047 0 1481400 -516.67047 -516.67047 0.017359988 0.11287331 0.040162983 -0.10095633 -516.67047 0 1481500 -516.67047 -516.67047 0.003257149 -0.00028966799 0.0071117818 0.0029493331 -516.67047 0 1481600 -516.67047 -516.67047 4.5552678e-06 -6.7573131e-05 -4.4236499e-06 8.5662585e-05 -516.67047 0 1481699 -516.67047 -516.67047 1.8112438e-09 -1.61197e-07 -3.2532655e-07 4.9195729e-07 -516.67047 0 Loop time of 0.164609 on 1 procs for 318 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.670470611 -516.670470847 -516.670470847 Force two-norm initial, final = 0.036876 4.99031e-10 Force max component initial, final = 0.0338724 3.90837e-10 Final line search alpha, max atom move = 1 3.90837e-10 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13585 | 0.13585 | 0.13585 | 0.0 | 82.53 Neigh | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.29 Comm | 0.0062397 | 0.0062397 | 0.0062397 | 0.0 | 3.79 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.17 Other | | 0.02171 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1481699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481699 -516.65969 -516.65969 103.0758 203.36048 85.725523 20.141391 -516.65969 0 1481700 -516.65969 -516.65969 -33.43388 10.468568 -47.920382 -62.849827 -516.65969 0 1481800 -516.65969 -516.65969 -0.55390344 -0.73880012 -0.6726321 -0.25027812 -516.65969 0 1481900 -516.65969 -516.65969 0.035970308 -0.03482861 0.1266261 0.016113436 -516.65969 0 1482000 -516.65969 -516.65969 -0.0071364463 -0.008906152 0.056145618 -0.068648805 -516.65969 0 1482100 -516.65969 -516.65969 -0.00081294517 0.0080312885 -0.01252085 0.0020507261 -516.65969 0 1482200 -516.65969 -516.65969 9.692267e-09 -2.604977e-07 -3.7149912e-07 6.6107362e-07 -516.65969 0 1482300 -516.65969 -516.65969 -2.8683473e-09 -3.3058241e-09 -2.1543437e-10 -5.0837833e-09 -516.65969 0 1482340 -516.65969 -516.65969 -1.4825485e-08 -3.9123989e-08 -9.6628759e-09 4.3104108e-09 -516.65969 0 Loop time of 0.288796 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.659686328 -516.65969189 -516.65969189 Force two-norm initial, final = 0.176077 3.38489e-11 Force max component initial, final = 0.16156 3.10819e-11 Final line search alpha, max atom move = 1 3.10819e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23992 | 0.23992 | 0.23992 | 0.0 | 83.08 Neigh | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.34 Comm | 0.01118 | 0.01118 | 0.01118 | 0.0 | 3.87 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.17 Other | | 0.0361 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1482340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482340 -516.64021 -516.64021 213.69666 392.13157 164.47203 84.486391 -516.64021 0 1482400 -516.64024 -516.64024 -1.5483059 -2.4378891 -0.74288974 -1.4641388 -516.64024 0 1482500 -516.64024 -516.64024 0.025646319 0.030621753 0.040747634 0.0055695707 -516.64024 0 1482600 -516.64024 -516.64024 -0.010576222 -0.0043221415 -0.058049428 0.030642904 -516.64024 0 1482700 -516.64024 -516.64024 0.015408306 0.015513752 0.015807364 0.014903801 -516.64024 0 1482775 -516.64024 -516.64024 7.7807834e-05 4.7067502e-05 0.00011019547 7.6160529e-05 -516.64024 0 Loop time of 0.200948 on 1 procs for 435 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 = -516.640208467 -516.640240644 -516.640240644 Force two-norm initial, final = 0.344846 1.28402e-07 Force max component initial, final = 0.311546 8.75585e-08 Final line search alpha, max atom move = 1 8.75585e-08 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16555 | 0.16555 | 0.16555 | 0.0 | 82.38 Neigh | 0.002059 | 0.002059 | 0.002059 | 0.0 | 1.02 Comm | 0.0077879 | 0.0077879 | 0.0077879 | 0.0 | 3.88 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.18 Other | | 0.02513 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1482775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482775 -516.61089 -516.61089 352.90779 599.72159 255.07691 203.92487 -516.61089 0 1482800 -516.61102 -516.61102 8.296453 -0.11835764 0.79760073 24.210116 -516.61102 0 1482900 -516.61103 -516.61103 -0.63193591 -1.3654349 0.77681249 -1.3071854 -516.61103 0 1483000 -516.61103 -516.61103 0.28184377 0.58963768 0.47517359 -0.21927995 -516.61103 0 1483100 -516.61103 -516.61103 0.00036969476 0.0025916273 0.00072044498 -0.002202988 -516.61103 0 1483200 -516.61103 -516.61103 2.90982e-05 3.4384493e-05 3.2250747e-05 2.0659359e-05 -516.61103 0 1483299 -516.61103 -516.61103 -6.4385018e-09 -1.8757162e-09 -6.3679945e-09 -1.1071795e-08 -516.61103 0 Loop time of 0.246856 on 1 procs for 524 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 = -516.61089194 -516.61102712 -516.61102712 Force two-norm initial, final = 0.54442 1.55801e-11 Force max component initial, final = 0.476529 8.79915e-12 Final line search alpha, max atom move = 1 8.79915e-12 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19991 | 0.19991 | 0.19991 | 0.0 | 80.98 Neigh | 0.0064023 | 0.0064023 | 0.0064023 | 0.0 | 2.59 Comm | 0.0098159 | 0.0098159 | 0.0098159 | 0.0 | 3.98 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.18 Other | | 0.03022 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1483299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483299 -516.57252 -516.57252 384.81076 692.59247 295.27601 166.5638 -516.57252 0 1483300 -516.57257 -516.57257 -92.312484 57.269988 -156.95323 -177.25421 -516.57257 0 1483400 -516.57264 -516.57264 0.16292405 1.1471912 -0.88540053 0.22698145 -516.57264 0 1483500 -516.57264 -516.57264 -0.55893598 -0.43417853 -0.80115933 -0.44147009 -516.57264 0 1483600 -516.57264 -516.57264 0.0033629402 0.0043805387 0.0078456224 -0.0021373405 -516.57264 0 1483700 -516.57264 -516.57264 -8.0165463e-07 1.6898861e-06 -6.4414835e-06 2.3466335e-06 -516.57264 0 1483800 -516.57264 -516.57264 -1.21101e-07 1.2020179e-07 -4.0706104e-07 -7.6443761e-08 -516.57264 0 1483845 -516.57264 -516.57264 2.1890463e-09 4.4871024e-09 -2.2784067e-09 4.3584432e-09 -516.57264 0 Loop time of 0.271364 on 1 procs for 546 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 = -516.572520198 -516.5726425 -516.5726425 Force two-norm initial, final = 0.613787 1.60857e-11 Force max component initial, final = 0.550427 3.56607e-12 Final line search alpha, max atom move = 1 3.56607e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2195 | 0.2195 | 0.2195 | 0.0 | 80.89 Neigh | 0.0063689 | 0.0063689 | 0.0063689 | 0.0 | 2.35 Comm | 0.010833 | 0.010833 | 0.010833 | 0.0 | 3.99 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.04 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.17 Other | | 0.03411 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1483845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483845 -516.53143 -516.53143 284.43437 682.08903 261.26866 -90.054573 -516.53143 0 1483900 -516.53152 -516.53152 -4.6565892 -10.972353 7.2362794 -10.233694 -516.53152 0 1484000 -516.53153 -516.53153 -0.61465363 -0.34271868 -0.40871642 -1.0925258 -516.53153 0 1484100 -516.53153 -516.53153 0.013868848 0.099783267 -0.15645401 0.098277285 -516.53153 0 1484200 -516.53153 -516.53153 0.037963018 0.042276694 0.038119877 0.033492484 -516.53153 0 1484300 -516.53153 -516.53153 -0.00095922626 6.4692596e-05 -5.4121721e-05 -0.0028882497 -516.53153 0 1484400 -516.53153 -516.53153 -0.00010349879 0.00018526128 0.00040079126 -0.00089654891 -516.53153 0 1484500 -516.53153 -516.53153 1.9195233e-07 1.5345478e-07 2.5507619e-07 1.6732602e-07 -516.53153 0 1484580 -516.53153 -516.53153 2.4575752e-09 2.3382419e-09 5.4733934e-09 -4.3890985e-10 -516.53153 0 Loop time of 0.365117 on 1 procs for 735 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.531425535 -516.53152523 -516.53152523 Force two-norm initial, final = 0.585749 7.29343e-12 Force max component initial, final = 0.542194 4.35134e-12 Final line search alpha, max atom move = 1 4.35134e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30369 | 0.30369 | 0.30369 | 0.0 | 83.18 Neigh | 0.0029407 | 0.0029407 | 0.0029407 | 0.0 | 0.81 Comm | 0.013596 | 0.013596 | 0.013596 | 0.0 | 3.72 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.16 Other | | 0.04421 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1484580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484580 -516.49725 -516.49725 176.23309 706.77676 209.22646 -387.30396 -516.49725 0 1484600 -516.49787 -516.49787 -24.962072 -78.580155 -1.8497747 5.5437129 -516.49787 0 1484700 -516.49798 -516.49798 -3.4812711 -6.8323506 0.39124123 -4.0027039 -516.49798 0 1484800 -516.49799 -516.49799 -0.62744555 -0.50220088 -0.60284771 -0.77728805 -516.49799 0 1484900 -516.49799 -516.49799 -0.10673121 -0.32923761 0.20065063 -0.19160665 -516.49799 0 1484970 -516.49799 -516.49799 -0.043868443 -0.030973844 -0.058162368 -0.042469118 -516.49799 0 Loop time of 0.202791 on 1 procs for 390 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 = -516.49725127 -516.49798565 -516.49798565 Force two-norm initial, final = 0.669881 7.99946e-05 Force max component initial, final = 0.561896 4.62402e-05 Final line search alpha, max atom move = 1 4.62402e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15993 | 0.15993 | 0.15993 | 0.0 | 78.86 Neigh | 0.011624 | 0.011624 | 0.011624 | 0.0 | 5.73 Comm | 0.0078568 | 0.0078568 | 0.0078568 | 0.0 | 3.87 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.03 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.16 Other | | 0.02299 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 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 : 1484970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484970 -516.48133 -516.48133 88.840619 809.8707 148.76842 -692.11727 -516.48133 0 1485000 -516.48359 -516.48359 51.023841 160.97814 59.674725 -67.581338 -516.48359 0 1485100 -516.48398 -516.48398 -2.6071412 5.5446407 -12.95695 -0.40911425 -516.48398 0 1485200 -516.48399 -516.48399 2.2067543 0.31559519 3.1315026 3.173165 -516.48399 0 1485300 -516.48399 -516.48399 0.45433903 0.60677318 0.28303887 0.47320505 -516.48399 0 1485400 -516.48399 -516.48399 -0.25894541 0.32574632 -1.5488971 0.44631451 -516.48399 0 1485500 -516.48399 -516.48399 -0.0077154376 -0.0072353518 0.026404165 -0.042315126 -516.48399 0 1485600 -516.48399 -516.48399 -0.0014615888 -8.9038688e-05 -0.0020983422 -0.0021973856 -516.48399 0 1485700 -516.48399 -516.48399 -7.4524265e-08 1.7017865e-06 1.7678646e-06 -3.6932239e-06 -516.48399 0 1485800 -516.48399 -516.48399 -5.751557e-08 -6.025975e-08 -7.4526068e-08 -3.7760892e-08 -516.48399 0 1485848 -516.48399 -516.48399 -3.3970281e-10 1.528078e-09 -9.3030011e-10 -1.6168863e-09 -516.48399 0 Loop time of 0.453256 on 1 procs for 878 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.481328413 -516.483990323 -516.483990323 Force two-norm initial, final = 0.873507 2.78605e-12 Force max component initial, final = 0.643864 1.28573e-12 Final line search alpha, max atom move = 1 1.28573e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3613 | 0.3613 | 0.3613 | 0.0 | 79.71 Neigh | 0.020429 | 0.020429 | 0.020429 | 0.0 | 4.51 Comm | 0.017654 | 0.017654 | 0.017654 | 0.0 | 3.90 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.16 Other | | 0.053 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485848 -516.49446 -516.49446 59.240931 1116.3648 57.935695 -996.57771 -516.49446 0 1485900 -516.50092 -516.50092 22.353038 24.747109 20.98132 21.330684 -516.50092 0 1486000 -516.50146 -516.50146 -3.2299016 -0.58621874 -5.3519862 -3.7514999 -516.50146 0 1486100 -516.50146 -516.50146 -1.3761328 -5.4547423 -1.6989185 3.0252626 -516.50146 0 1486200 -516.50147 -516.50147 0.018559525 0.046204018 -0.014361778 0.023836334 -516.50147 0 1486300 -516.50147 -516.50147 0.012607246 0.0039589238 0.0056524527 0.028210361 -516.50147 0 1486400 -516.50147 -516.50147 -3.7211554e-05 9.579883e-06 3.1409934e-05 -0.00015262448 -516.50147 0 1486429 -516.50147 -516.50147 -5.3058606e-06 -1.4269208e-05 -1.1281919e-05 9.6335446e-06 -516.50147 0 Loop time of 0.284536 on 1 procs for 581 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 = -516.494463585 -516.501465825 -516.501465825 Force two-norm initial, final = 1.21738 2.24777e-08 Force max component initial, final = 0.887374 1.13334e-08 Final line search alpha, max atom move = 1 1.13334e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21871 | 0.21871 | 0.21871 | 0.0 | 76.87 Neigh | 0.020418 | 0.020418 | 0.020418 | 0.0 | 7.18 Comm | 0.011824 | 0.011824 | 0.011824 | 0.0 | 4.16 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.03 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.16 Other | | 0.03303 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486429 -516.55222 -516.55222 -244.94946 816.79358 -42.405435 -1509.2365 -516.55222 0 1486500 -516.56638 -516.56638 -72.261662 -168.59955 59.896537 -108.08197 -516.56638 0 1486600 -516.56684 -516.56684 0.23735899 -1.4723075 0.88697258 1.2974119 -516.56684 0 1486700 -516.56685 -516.56685 -0.081284039 0.62567716 1.3606375 -2.2301668 -516.56685 0 1486800 -516.56685 -516.56685 -1.0717195 -0.38092303 -1.2931501 -1.5410854 -516.56685 0 1486900 -516.56685 -516.56685 0.0013971026 0.021014291 0.0014603843 -0.018283367 -516.56685 0 1487000 -516.56685 -516.56685 0.00067862524 0.0001922417 0.0026798383 -0.00083620423 -516.56685 0 1487100 -516.56685 -516.56685 -0.00017278182 -0.00016092652 -0.00019612222 -0.00016129671 -516.56685 0 1487120 -516.56685 -516.56685 -1.8089339e-05 -5.2045767e-05 -2.7336499e-05 2.5114247e-05 -516.56685 0 Loop time of 0.330092 on 1 procs for 691 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 = -516.552224133 -516.566849597 -516.566849597 Force two-norm initial, final = 1.41796 5.27491e-08 Force max component initial, final = 1.19911 4.13113e-08 Final line search alpha, max atom move = 1 4.13113e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25311 | 0.25311 | 0.25311 | 0.0 | 76.68 Neigh | 0.025022 | 0.025022 | 0.025022 | 0.0 | 7.58 Comm | 0.013829 | 0.013829 | 0.013829 | 0.0 | 4.19 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.15 Other | | 0.03753 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487120 -516.66287 -516.66287 -291.01572 539.52263 52.372493 -1464.9423 -516.66287 0 1487200 -516.67328 -516.67328 -9.8604778 -13.037257 -2.6378972 -13.906279 -516.67328 0 1487300 -516.67353 -516.67353 1.0588073 1.0040302 1.3638977 0.80849413 -516.67353 0 1487400 -516.67353 -516.67353 0.0045917804 -0.53250088 -0.013545399 0.55982162 -516.67353 0 1487500 -516.67353 -516.67353 0.72320096 0.54635574 0.78957041 0.83367673 -516.67353 0 1487600 -516.67353 -516.67353 0.0021147772 0.0024493498 0.0029910466 0.00090393514 -516.67353 0 1487700 -516.67353 -516.67353 0.0041366912 0.0067971811 0.0032599851 0.0023529073 -516.67353 0 1487800 -516.67353 -516.67353 0.00019215613 -5.8567951e-06 0.00083157559 -0.00024925041 -516.67353 0 1487900 -516.67353 -516.67353 1.7025358e-06 3.6590954e-06 9.8541373e-08 1.3499707e-06 -516.67353 0 1487993 -516.67353 -516.67353 1.1705878e-08 1.5553644e-08 1.0301355e-08 9.2626362e-09 -516.67353 0 Loop time of 0.442708 on 1 procs for 873 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 = -516.662868065 -516.673528763 -516.673528763 Force two-norm initial, final = 1.29833 2.94887e-11 Force max component initial, final = 1.16308 1.23403e-11 Final line search alpha, max atom move = 1 1.23403e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34039 | 0.34039 | 0.34039 | 0.0 | 76.89 Neigh | 0.029127 | 0.029127 | 0.029127 | 0.0 | 6.58 Comm | 0.018776 | 0.018776 | 0.018776 | 0.0 | 4.24 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.16 Other | | 0.05356 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9437 Ave neighs/atom = 81.3534 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 : 1487993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487993 -516.79504 -516.79504 -368.28643 123.38365 150.83945 -1379.0824 -516.79504 0 1488000 -516.80038 -516.80038 -51.391755 -61.19698 -138.08985 45.111568 -516.80038 0 1488100 -516.80319 -516.80319 18.339624 5.6889969 41.45268 7.8771956 -516.80319 0 1488200 -516.80324 -516.80324 -1.3923186 -0.61430953 -2.1314031 -1.4312431 -516.80324 0 1488300 -516.80324 -516.80324 0.062634183 -0.15596136 0.27371733 0.070146578 -516.80324 0 1488400 -516.80324 -516.80324 0.22021765 0.11215583 0.259277 0.28922011 -516.80324 0 1488500 -516.80324 -516.80324 0.00019925463 0.0010881197 -0.00096841792 0.00047806216 -516.80324 0 1488600 -516.80324 -516.80324 1.7844595e-05 2.3449369e-05 1.3292086e-05 1.679233e-05 -516.80324 0 1488700 -516.80324 -516.80324 -1.0923861e-07 -1.6633858e-06 1.5716698e-07 1.178503e-06 -516.80324 0 1488752 -516.80324 -516.80324 6.8419923e-09 1.485564e-08 -1.9040177e-09 7.5743546e-09 -516.80324 0 Loop time of 0.358463 on 1 procs for 759 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 = -516.795043988 -516.803242443 -516.803242443 Force two-norm initial, final = 1.16472 4.74196e-11 Force max component initial, final = 1.09438 1.17834e-11 Final line search alpha, max atom move = 1 1.17834e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27674 | 0.27674 | 0.27674 | 0.0 | 77.20 Neigh | 0.023586 | 0.023586 | 0.023586 | 0.0 | 6.58 Comm | 0.015184 | 0.015184 | 0.015184 | 0.0 | 4.24 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.03 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.17 Other | | 0.04224 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9413 Ave neighs/atom = 81.1466 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 : 1488752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488752 -516.93497 -516.93497 -455.36402 -323.96908 231.76212 -1273.8851 -516.93497 0 1488800 -516.94087 -516.94087 -29.603271 -1.6232384 -51.758414 -35.428161 -516.94087 0 1488900 -516.94125 -516.94125 -34.741087 -47.610749 -40.109663 -16.502849 -516.94125 0 1489000 -516.94126 -516.94126 0.55605613 -2.0122555 -1.2846174 4.9650412 -516.94126 0 1489100 -516.94126 -516.94126 0.40058436 -0.16563361 0.19222428 1.1751624 -516.94126 0 1489200 -516.94126 -516.94126 -0.21434228 -0.099422042 -0.41471658 -0.12888821 -516.94126 0 1489300 -516.94126 -516.94126 -0.012726148 0.056450269 -0.063080355 -0.031548358 -516.94126 0 1489400 -516.94126 -516.94126 -0.052432869 -0.059400087 -0.2042035 0.10630498 -516.94126 0 1489500 -516.94126 -516.94126 -0.00011782417 0.054186894 -0.092662718 0.038122352 -516.94126 0 1489586 -516.94126 -516.94126 0.0012003046 0.00088754706 0.0021486749 0.00056469173 -516.94126 0 Loop time of 0.398827 on 1 procs for 834 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 = -516.93497354 -516.941256809 -516.941256809 Force two-norm initial, final = 1.11311 1.93271e-06 Force max component initial, final = 1.01049 1.70352e-06 Final line search alpha, max atom move = 1 1.70352e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30982 | 0.30982 | 0.30982 | 0.0 | 77.68 Neigh | 0.024253 | 0.024253 | 0.024253 | 0.0 | 6.08 Comm | 0.017079 | 0.017079 | 0.017079 | 0.0 | 4.28 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.16 Other | | 0.04692 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 1489586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489586 -517.06397 -517.06397 -428.46353 -533.97463 294.7907 -1046.2067 -517.06397 0 1489600 -517.06718 -517.06718 10.685232 -41.011798 106.17467 -33.107171 -517.06718 0 1489700 -517.06781 -517.06781 -10.314092 10.244043 -0.6437257 -40.542594 -517.06781 0 1489800 -517.06782 -517.06782 3.1450468 5.4141721 2.3172907 1.7036776 -517.06782 0 1489900 -517.06782 -517.06782 0.29006129 0.25486676 0.056118386 0.55919874 -517.06782 0 1490000 -517.06782 -517.06782 -0.05798272 -0.072763864 -0.052148339 -0.049035958 -517.06782 0 1490100 -517.06782 -517.06782 -0.055548879 -0.0068542139 -0.097707524 -0.062084897 -517.06782 0 1490200 -517.06782 -517.06782 -0.0020270648 0.00064813843 -0.0044058131 -0.0023235198 -517.06782 0 1490300 -517.06782 -517.06782 0.00029040392 0.00061318139 -4.9718378e-06 0.0002630022 -517.06782 0 1490385 -517.06782 -517.06782 -4.0053612e-07 1.1101185e-06 -1.1886001e-06 -1.1231268e-06 -517.06782 0 Loop time of 0.410101 on 1 procs for 799 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 = -517.063974989 -517.067816999 -517.067816999 Force two-norm initial, final = 1.00088 1.60211e-09 Force max component initial, final = 0.829597 9.42065e-10 Final line search alpha, max atom move = 1 9.42065e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31624 | 0.31624 | 0.31624 | 0.0 | 77.11 Neigh | 0.025777 | 0.025777 | 0.025777 | 0.0 | 6.29 Comm | 0.017261 | 0.017261 | 0.017261 | 0.0 | 4.21 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.16 Other | | 0.05004 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 1490385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490385 -517.16093 -517.16093 -451.79613 -863.55948 340.86685 -832.69576 -517.16093 0 1490400 -517.16287 -517.16287 -138.0148 -425.01834 -167.62191 178.59585 -517.16287 0 1490500 -517.16324 -517.16324 -13.926768 -15.153432 -9.6432864 -16.983585 -517.16324 0 1490600 -517.16325 -517.16325 0.91804469 1.2695046 -0.061270939 1.5459005 -517.16325 0 1490700 -517.16325 -517.16325 0.64679351 1.0952704 0.14143182 0.7036783 -517.16325 0 1490800 -517.16325 -517.16325 -0.0015226464 -0.0016614921 -0.0011292678 -0.0017771792 -517.16325 0 1490814 -517.16325 -517.16325 -0.00029419119 -0.0004090243 -0.00024005124 -0.00023349803 -517.16325 0 Loop time of 0.208663 on 1 procs for 429 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.160927692 -517.163247461 -517.163247461 Force two-norm initial, final = 1.01336 7.32037e-07 Force max component initial, final = 0.684586 3.24266e-07 Final line search alpha, max atom move = 1 3.24266e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15775 | 0.15775 | 0.15775 | 0.0 | 75.60 Neigh | 0.018289 | 0.018289 | 0.018289 | 0.0 | 8.76 Comm | 0.00878 | 0.00878 | 0.00878 | 0.0 | 4.21 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.03 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.15 Other | | 0.02345 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490814 -517.21179 -517.21179 -392.71859 -1052.4775 419.87063 -545.5489 -517.21179 0 1490900 -517.21289 -517.21289 -1.2292814 -25.449212 18.6531 3.1082677 -517.21289 0 1491000 -517.21289 -517.21289 1.6278902 1.184619 3.3666508 0.33240102 -517.21289 0 1491100 -517.21289 -517.21289 -0.51941874 -1.7255344 0.93899013 -0.77171197 -517.21289 0 1491200 -517.21289 -517.21289 0.1391164 0.052801227 -0.1350594 0.49960738 -517.21289 0 1491300 -517.21289 -517.21289 0.0059507157 0.0059525787 -0.0019938341 0.013893403 -517.21289 0 1491338 -517.21289 -517.21289 0.0016281843 0.00084467496 0.0032101104 0.00082976763 -517.21289 0 Loop time of 0.254 on 1 procs for 524 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 = -517.21179068 -517.21289148 -517.21289148 Force two-norm initial, final = 1.00693 5.07136e-06 Force max component initial, final = 0.834152 2.54292e-06 Final line search alpha, max atom move = 1 2.54292e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20387 | 0.20387 | 0.20387 | 0.0 | 80.26 Neigh | 0.011125 | 0.011125 | 0.011125 | 0.0 | 4.38 Comm | 0.009702 | 0.009702 | 0.009702 | 0.0 | 3.82 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.03 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.16 Other | | 0.02882 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9405 ave 9405 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9405 Ave neighs/atom = 81.0776 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 : 1491338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491338 -517.21502 -517.21502 -11.105204 -587.75283 589.46369 -35.026469 -517.21502 0 1491400 -517.21515 -517.21515 0.21050418 0.87639306 -0.75369404 0.50881352 -517.21515 0 1491500 -517.21515 -517.21515 -0.019166504 -0.024794596 -0.012752073 -0.019952842 -517.21515 0 1491600 -517.21515 -517.21515 -0.00029753002 0.00012739926 0.0027475765 -0.0037675658 -517.21515 0 1491700 -517.21515 -517.21515 -6.9101336e-05 -0.00060963749 0.00038375915 1.8574333e-05 -517.21515 0 1491756 -517.21515 -517.21515 -4.4202333e-08 1.0654256e-06 1.160877e-06 -2.3589096e-06 -517.21515 0 Loop time of 0.202654 on 1 procs for 418 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.215017405 -517.215148657 -517.215148657 Force two-norm initial, final = 0.660213 2.2682e-09 Force max component initial, final = 0.46709 1.8692e-09 Final line search alpha, max atom move = 1 1.8692e-09 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17152 | 0.17152 | 0.17152 | 0.0 | 84.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071113 | 0.0071113 | 0.0071113 | 0.0 | 3.51 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.17 Other | | 0.02362 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491756 -517.22266 -517.22266 -79.638178 -41.284855 -103.24864 -94.38104 -517.22266 0 1491800 -517.22269 -517.22269 -0.41548228 -0.53690997 -0.5798553 -0.12968158 -517.22269 0 1491900 -517.22269 -517.22269 -0.031982959 -0.060378899 -0.033266794 -0.0023031845 -517.22269 0 1492000 -517.22269 -517.22269 -0.028638098 0.067533087 -0.050220716 -0.10322667 -517.22269 0 1492100 -517.22269 -517.22269 -0.0046165616 0.0054733808 -0.016772555 -0.0025505105 -517.22269 0 1492200 -517.22269 -517.22269 -0.00019054839 -2.4457335e-05 -0.00029734097 -0.00024984687 -517.22269 0 1492300 -517.22269 -517.22269 -2.8700557e-07 -2.2206571e-07 -3.2909771e-07 -3.0985328e-07 -517.22269 0 1492350 -517.22269 -517.22269 2.2957506e-08 3.3757306e-08 1.4388832e-08 2.0726378e-08 -517.22269 0 Loop time of 0.290526 on 1 procs for 594 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 = -517.222661481 -517.222690285 -517.222690285 Force two-norm initial, final = 0.118373 3.40449e-11 Force max component initial, final = 0.0818135 2.67479e-11 Final line search alpha, max atom move = 1 2.67479e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24248 | 0.24248 | 0.24248 | 0.0 | 83.46 Neigh | 0.0033472 | 0.0033472 | 0.0033472 | 0.0 | 1.15 Comm | 0.010347 | 0.010347 | 0.010347 | 0.0 | 3.56 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.17 Other | | 0.03377 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 1492350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492350 -517.18319 -517.18319 354.43655 -237.55298 776.78076 524.08186 -517.18319 0 1492400 -517.18394 -517.18394 7.3381744 -29.524881 -11.869501 63.408905 -517.18394 0 1492500 -517.18396 -517.18396 -0.11902913 -0.050447548 -0.25729104 -0.049348803 -517.18396 0 1492600 -517.18396 -517.18396 0.24135553 0.11711264 0.30163195 0.305322 -517.18396 0 1492700 -517.18396 -517.18396 0.0056809342 0.010932508 -0.0098170405 0.015927335 -517.18396 0 1492721 -517.18396 -517.18396 -0.0015504218 -0.0042669985 0.00183918 -0.0022234468 -517.18396 0 Loop time of 0.179569 on 1 procs for 371 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.183189093 -517.183962579 -517.183962579 Force two-norm initial, final = 0.775635 4.09518e-06 Force max component initial, final = 0.61549 3.38228e-06 Final line search alpha, max atom move = 1 3.38228e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14091 | 0.14091 | 0.14091 | 0.0 | 78.47 Neigh | 0.010824 | 0.010824 | 0.010824 | 0.0 | 6.03 Comm | 0.0071154 | 0.0071154 | 0.0071154 | 0.0 | 3.96 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.03 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.17 Other | | 0.02036 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 1492721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492721 -517.1057 -517.1057 538.22804 -114.29411 828.31258 900.66564 -517.1057 0 1492800 -517.10779 -517.10779 -2.6268467 -1.6878705 -4.3506134 -1.8420561 -517.10779 0 1492900 -517.10782 -517.10782 2.1923594 0.59519138 -0.43943636 6.4213233 -517.10782 0 1493000 -517.10782 -517.10782 -1.2038863 -2.9716932 -1.2589395 0.61897385 -517.10782 0 1493100 -517.10782 -517.10782 0.87961906 0.33997354 1.6004311 0.69845249 -517.10782 0 1493200 -517.10782 -517.10782 -0.030106785 0.092104746 0.011499276 -0.19392438 -517.10782 0 1493292 -517.10782 -517.10782 -0.00082536354 0.00025999095 -0.0066670781 0.0039309965 -517.10782 0 Loop time of 0.283847 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.105699659 -517.107818138 -517.107818138 Force two-norm initial, final = 0.996426 6.30739e-06 Force max component initial, final = 0.713777 5.28386e-06 Final line search alpha, max atom move = 1 5.28386e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21747 | 0.21747 | 0.21747 | 0.0 | 76.62 Neigh | 0.019129 | 0.019129 | 0.019129 | 0.0 | 6.74 Comm | 0.012051 | 0.012051 | 0.012051 | 0.0 | 4.25 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.17 Other | | 0.03462 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493292 -517.00445 -517.00445 591.23334 -72.406914 716.16757 1129.9394 -517.00445 0 1493300 -517.00681 -517.00681 104.53244 128.14633 83.747809 101.70318 -517.00681 0 1493400 -517.00784 -517.00784 8.6828603 12.657878 -0.53862699 13.92933 -517.00784 0 1493500 -517.00785 -517.00785 -0.13837558 -3.3286934 1.332941 1.5806256 -517.00785 0 1493600 -517.00785 -517.00785 -0.050891698 -0.58537584 -0.21835655 0.6510573 -517.00785 0 1493700 -517.00785 -517.00785 0.00010719198 0.002362866 0.0012814459 -0.003322736 -517.00785 0 1493765 -517.00785 -517.00785 7.236383e-06 0.00034745432 -0.00011628569 -0.00020945949 -517.00785 0 Loop time of 0.232158 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.004447897 -517.007852872 -517.007852872 Force two-norm initial, final = 1.09441 1.49776e-06 Force max component initial, final = 0.895722 3.38509e-07 Final line search alpha, max atom move = 1 3.38509e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17447 | 0.17447 | 0.17447 | 0.0 | 75.15 Neigh | 0.019444 | 0.019444 | 0.019444 | 0.0 | 8.38 Comm | 0.010092 | 0.010092 | 0.010092 | 0.0 | 4.35 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.03 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.18 Other | | 0.02766 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 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 : 1493765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493765 -516.89627 -516.89627 687.66422 114.36151 604.8659 1343.7653 -516.89627 0 1493800 -516.90096 -516.90096 -32.266415 -4.0984544 -3.2185267 -89.482264 -516.90096 0 1493900 -516.90143 -516.90143 -2.8417486 -5.6741718 -6.6531548 3.8020807 -516.90143 0 1494000 -516.90145 -516.90145 0.87804378 0.87724168 0.99737685 0.75951281 -516.90145 0 1494100 -516.90145 -516.90145 0.8335368 0.079363159 1.2237072 1.19754 -516.90145 0 1494200 -516.90145 -516.90145 -0.11696616 -0.066423762 -0.20744262 -0.077032085 -516.90145 0 1494300 -516.90145 -516.90145 -0.087897284 -0.17688879 -0.09620251 0.0093994477 -516.90145 0 1494400 -516.90145 -516.90145 -0.031622731 -0.020660009 -0.015202802 -0.059005383 -516.90145 0 1494500 -516.90145 -516.90145 0.0014572504 -0.024678245 0.010363865 0.01868613 -516.90145 0 1494600 -516.90145 -516.90145 -0.00034654003 -0.00080619574 -0.00027966994 4.6245585e-05 -516.90145 0 1494700 -516.90145 -516.90145 -3.046734e-07 -4.7338667e-07 3.0501773e-07 -7.4565126e-07 -516.90145 0 1494800 -516.90145 -516.90145 9.2464308e-09 1.6597876e-08 4.9246131e-09 6.2168035e-09 -516.90145 0 1494816 -516.90145 -516.90145 5.250509e-09 -8.9521523e-09 1.1131198e-08 1.3572481e-08 -516.90145 0 Loop time of 0.497077 on 1 procs for 1051 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.896267945 -516.901447107 -516.901447107 Force two-norm initial, final = 1.21437 1.62601e-11 Force max component initial, final = 1.06557 1.07633e-11 Final line search alpha, max atom move = 1 1.07633e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38585 | 0.38585 | 0.38585 | 0.0 | 77.62 Neigh | 0.027076 | 0.027076 | 0.027076 | 0.0 | 5.45 Comm | 0.021068 | 0.021068 | 0.021068 | 0.0 | 4.24 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.18 Other | | 0.06205 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9401 Ave neighs/atom = 81.0431 Neighbor list builds = 101 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 : 1494816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494816 -516.79994 -516.79994 855.43229 482.33039 503.55903 1580.4075 -516.79994 0 1494900 -516.80807 -516.80807 -39.486575 -8.0706752 -1.5655777 -108.82347 -516.80807 0 1495000 -516.80817 -516.80817 2.8111354 -6.6506224 -1.2030457 16.287074 -516.80817 0 1495100 -516.80817 -516.80817 0.23342782 -0.70785026 0.70699252 0.70114119 -516.80817 0 1495200 -516.80817 -516.80817 -0.061227627 -0.49533792 0.053883894 0.25777114 -516.80817 0 1495244 -516.80817 -516.80817 -0.023008892 -0.0096423495 -0.025208337 -0.034175989 -516.80817 0 Loop time of 0.209243 on 1 procs for 428 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 = -516.7999434 -516.808170176 -516.808170176 Force two-norm initial, final = 1.42225 7.09304e-05 Force max component initial, final = 1.25374 2.71161e-05 Final line search alpha, max atom move = 1 2.71161e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15126 | 0.15126 | 0.15126 | 0.0 | 72.29 Neigh | 0.02452 | 0.02452 | 0.02452 | 0.0 | 11.72 Comm | 0.0094371 | 0.0094371 | 0.0094371 | 0.0 | 4.51 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.16 Other | | 0.02363 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 1495244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495244 -516.7384 -516.7384 1001.9332 872.12462 425.83054 1707.8446 -516.7384 0 1495300 -516.74896 -516.74896 111.55284 97.858419 -73.036612 309.8367 -516.74896 0 1495400 -516.74961 -516.74961 -5.0917446 -3.7833546 -8.0865962 -3.4052829 -516.74961 0 1495500 -516.74962 -516.74962 2.5597423 3.489372 1.1000944 3.0897605 -516.74962 0 1495600 -516.74962 -516.74962 -0.065593377 0.0030337914 -0.10688218 -0.092931742 -516.74962 0 1495700 -516.74962 -516.74962 0.017734361 -0.15638901 0.14270946 0.066882636 -516.74962 0 1495775 -516.74962 -516.74962 0.022063873 0.011980833 0.02671945 0.027491336 -516.74962 0 Loop time of 0.25104 on 1 procs for 531 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 = -516.73840043 -516.749617658 -516.749617658 Force two-norm initial, final = 1.61422 3.30799e-05 Force max component initial, final = 1.35565 2.18282e-05 Final line search alpha, max atom move = 1 2.18282e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18957 | 0.18957 | 0.18957 | 0.0 | 75.51 Neigh | 0.02031 | 0.02031 | 0.02031 | 0.0 | 8.09 Comm | 0.010752 | 0.010752 | 0.010752 | 0.0 | 4.28 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.16 Other | | 0.02992 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 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 : 1495775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495775 -516.72073 -516.72073 686.40284 635.02307 339.67157 1084.5139 -516.72073 0 1495800 -516.72477 -516.72477 69.009706 59.543245 57.232357 90.253515 -516.72477 0 1495900 -516.7254 -516.7254 -6.962133 -22.8692 9.2324322 -7.2496308 -516.7254 0 1496000 -516.72541 -516.72541 -0.12612198 -0.87553597 0.45286794 0.044302074 -516.72541 0 1496100 -516.72541 -516.72541 2.6090713 1.9135122 4.7581714 1.1555302 -516.72541 0 1496200 -516.72542 -516.72542 -0.38201963 -0.17904904 -0.079428665 -0.88758118 -516.72542 0 1496300 -516.72542 -516.72542 0.0069500405 -0.0022601852 0.0024538412 0.020656466 -516.72542 0 1496400 -516.72542 -516.72542 0.00018354507 7.7982932e-05 0.00032759392 0.00014505837 -516.72542 0 1496469 -516.72542 -516.72542 -9.4403306e-06 -1.9976479e-05 -1.3081241e-05 4.7367288e-06 -516.72542 0 Loop time of 0.318601 on 1 procs for 694 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 = -516.720732284 -516.725415079 -516.725415079 Force two-norm initial, final = 1.06663 2.42591e-08 Force max component initial, final = 0.861558 1.58748e-08 Final line search alpha, max atom move = 1 1.58748e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23957 | 0.23957 | 0.23957 | 0.0 | 75.19 Neigh | 0.024786 | 0.024786 | 0.024786 | 0.0 | 7.78 Comm | 0.014065 | 0.014065 | 0.014065 | 0.0 | 4.41 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.18 Other | | 0.03949 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9417 Ave neighs/atom = 81.181 Neighbor list builds = 95 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 : 1496469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496469 -516.7213 -516.7213 150.65469 125.57221 63.800784 262.59107 -516.7213 0 1496500 -516.72149 -516.72149 -34.717428 -20.396499 -35.600074 -48.155712 -516.72149 0 1496600 -516.72152 -516.72152 0.36379719 -0.19754374 0.45840605 0.83052925 -516.72152 0 1496683 -516.72152 -516.72152 -0.020783411 0.00026696645 -0.027424192 -0.035193007 -516.72152 0 Loop time of 0.096971 on 1 procs for 214 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.721299133 -516.721518717 -516.721518717 Force two-norm initial, final = 0.242606 8.81076e-05 Force max component initial, final = 0.208725 2.79748e-05 Final line search alpha, max atom move = 1 2.79748e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072978 | 0.072978 | 0.072978 | 0.0 | 75.26 Neigh | 0.0079272 | 0.0079272 | 0.0079272 | 0.0 | 8.17 Comm | 0.0042276 | 0.0042276 | 0.0042276 | 0.0 | 4.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.03 Modify | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.16 Other | | 0.01166 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 1496683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496683 -516.73257 -516.73257 -378.89965 -414.56344 -210.47218 -511.66334 -516.73257 0 1496700 -516.73375 -516.73375 32.816982 -49.301294 -62.159327 209.91157 -516.73375 0 1496800 -516.73393 -516.73393 17.99924 25.383695 12.769389 15.844637 -516.73393 0 1496900 -516.73394 -516.73394 -0.90942242 0.82160127 -2.0039851 -1.5458834 -516.73394 0 1497000 -516.73394 -516.73394 -1.0322527 0.20289314 -1.4965644 -1.8030868 -516.73394 0 1497100 -516.73394 -516.73394 0.059664089 0.30435785 -0.13796906 0.012603478 -516.73394 0 1497200 -516.73394 -516.73394 -0.010067081 0.0072934013 -0.038702222 0.0012075779 -516.73394 0 1497201 -516.73394 -516.73394 -0.014900054 -0.11863041 -0.010592091 0.084522345 -516.73394 0 Loop time of 0.244138 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.732574727 -516.73393916 -516.73393916 Force two-norm initial, final = 0.569401 0.000117172 Force max component initial, final = 0.406754 9.42926e-05 Final line search alpha, max atom move = 1 9.42926e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18972 | 0.18972 | 0.18972 | 0.0 | 77.71 Neigh | 0.013682 | 0.013682 | 0.013682 | 0.0 | 5.60 Comm | 0.010182 | 0.010182 | 0.010182 | 0.0 | 4.17 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.04 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.19 Other | | 0.03001 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9451 Ave neighs/atom = 81.4741 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497201 -516.76396 -516.76396 -820.09675 -843.04064 -452.55605 -1164.6936 -516.76396 0 1497300 -516.77047 -516.77047 -0.16070304 -17.205179 20.272813 -3.549743 -516.77047 0 1497400 -516.77057 -516.77057 -1.6378371 -8.5264297 0.7144777 2.8984408 -516.77057 0 1497500 -516.77057 -516.77057 0.5741112 -0.62080455 1.3488631 0.99427504 -516.77057 0 1497600 -516.77057 -516.77057 -0.027211956 -0.050953952 0.048313246 -0.078995164 -516.77057 0 1497700 -516.77057 -516.77057 -0.0036972969 -0.0025037849 -0.0051529712 -0.0034351345 -516.77057 0 1497800 -516.77057 -516.77057 -5.8075173e-05 -0.00019225264 7.3852732e-05 -5.5825609e-05 -516.77057 0 1497900 -516.77057 -516.77057 -3.0358029e-05 -5.3089894e-05 -1.7964498e-06 -3.6187743e-05 -516.77057 0 1498000 -516.77057 -516.77057 2.8649227e-08 -1.0572594e-07 -9.892454e-09 2.0156608e-07 -516.77057 0 1498001 -516.77057 -516.77057 -9.1440045e-09 -6.5144228e-09 -1.0025901e-08 -1.0891689e-08 -516.77057 0 Loop time of 0.363642 on 1 procs for 800 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.763958524 -516.770570073 -516.770570073 Force two-norm initial, final = 1.24128 3.37202e-11 Force max component initial, final = 0.92561 8.65318e-12 Final line search alpha, max atom move = 1 8.65318e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27756 | 0.27756 | 0.27756 | 0.0 | 76.33 Neigh | 0.025293 | 0.025293 | 0.025293 | 0.0 | 6.96 Comm | 0.015871 | 0.015871 | 0.015871 | 0.0 | 4.36 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.16 Other | | 0.04424 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9451 Ave neighs/atom = 81.4741 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 : 1498001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498001 -516.83262 -516.83262 -940.62063 -832.50815 -515.75083 -1473.6029 -516.83262 0 1498100 -516.84238 -516.84238 -19.009288 0.84317159 -42.474131 -15.396903 -516.84238 0 1498200 -516.84243 -516.84243 -0.24441456 -0.51209488 -0.37852733 0.15737852 -516.84243 0 1498300 -516.84243 -516.84243 -0.039231026 -0.10964474 1.1895766 -1.1976249 -516.84243 0 1498400 -516.84243 -516.84243 0.087932221 0.048037943 0.10150523 0.11425349 -516.84243 0 1498500 -516.84243 -516.84243 0.0014276448 0.00012165567 0.01122208 -0.0070608011 -516.84243 0 1498600 -516.84243 -516.84243 0.0017448168 0.0062089926 0.0043468889 -0.0053214311 -516.84243 0 1498700 -516.84243 -516.84243 3.4945669e-06 3.6572304e-05 -1.4859423e-05 -1.1229181e-05 -516.84243 0 1498800 -516.84243 -516.84243 1.5136081e-07 2.8516812e-07 3.2881474e-07 -1.5990043e-07 -516.84243 0 1498864 -516.84243 -516.84243 4.0113091e-08 1.909887e-08 6.8700744e-08 3.2539658e-08 -516.84243 0 Loop time of 0.416232 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.832617716 -516.842430157 -516.842430157 Force two-norm initial, final = 1.46268 6.2611e-11 Force max component initial, final = 1.17036 5.4523e-11 Final line search alpha, max atom move = 1 5.4523e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31152 | 0.31152 | 0.31152 | 0.0 | 74.84 Neigh | 0.034657 | 0.034657 | 0.034657 | 0.0 | 8.33 Comm | 0.018535 | 0.018535 | 0.018535 | 0.0 | 4.45 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.17 Other | | 0.05072 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9467 ave 9467 max 9467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9467 Ave neighs/atom = 81.6121 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498864 -516.93191 -516.93191 -738.68393 -382.3097 -581.37374 -1252.3683 -516.93191 0 1498900 -516.93772 -516.93772 -68.114005 35.484274 -131.09953 -108.72676 -516.93772 0 1499000 -516.93815 -516.93815 -5.269879 -3.6326948 -6.9027607 -5.2741815 -516.93815 0 1499100 -516.93816 -516.93816 0.64272691 0.71424121 0.56930196 0.64463756 -516.93816 0 1499200 -516.93816 -516.93816 0.13788569 -0.11626944 -0.17418883 0.70411533 -516.93816 0 1499300 -516.93816 -516.93816 -0.14987969 -0.15959141 -0.080749123 -0.20929853 -516.93816 0 1499400 -516.93816 -516.93816 -8.9543903e-05 -3.6920946e-05 -4.3611123e-05 -0.00018809964 -516.93816 0 1499427 -516.93816 -516.93816 -1.2314287e-05 5.7878907e-05 -7.0596233e-06 -8.7762144e-05 -516.93816 0 Loop time of 0.270049 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 = -516.931906229 -516.938156915 -516.938156915 Force two-norm initial, final = 1.18722 1.06791e-07 Force max component initial, final = 0.993957 6.9645e-08 Final line search alpha, max atom move = 1 6.9645e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20384 | 0.20384 | 0.20384 | 0.0 | 75.48 Neigh | 0.020783 | 0.020783 | 0.020783 | 0.0 | 7.70 Comm | 0.011862 | 0.011862 | 0.011862 | 0.0 | 4.39 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.18 Other | | 0.03301 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9451 Ave neighs/atom = 81.4741 Neighbor list builds = 79 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 : 1499427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499427 -517.03345 -517.03345 -604.55519 -93.76804 -673.39296 -1046.5046 -517.03345 0 1499500 -517.03738 -517.03738 -26.351125 -76.267674 -5.4913774 2.7056777 -517.03738 0 1499600 -517.03749 -517.03749 -0.86521569 -3.9565358 1.1405109 0.22037785 -517.03749 0 1499700 -517.03749 -517.03749 -0.10423199 -2.9553713 -0.59798283 3.2406581 -517.03749 0 1499800 -517.03749 -517.03749 0.61548254 -0.29934559 0.6294958 1.5162974 -517.03749 0 1499836 -517.03749 -517.03749 0.082600162 0.1148557 0.030628075 0.10231671 -517.03749 0 Loop time of 0.235043 on 1 procs for 409 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 = -517.033447818 -517.037486928 -517.037486928 Force two-norm initial, final = 1.02969 0.000174937 Force max component initial, final = 0.830158 9.10708e-05 Final line search alpha, max atom move = 1 9.10708e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16896 | 0.16896 | 0.16896 | 0.0 | 71.88 Neigh | 0.02616 | 0.02616 | 0.02616 | 0.0 | 11.13 Comm | 0.010643 | 0.010643 | 0.010643 | 0.0 | 4.53 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.17 Other | | 0.02882 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9451 Ave neighs/atom = 81.4741 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 : 1499836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499836 -517.11971 -517.11971 -530.3911 35.735562 -775.77554 -851.13331 -517.11971 0 1499900 -517.1222 -517.1222 -0.80916836 23.682867 46.576843 -72.687214 -517.1222 0 1500000 -517.12229 -517.12229 -0.36580609 -0.27285352 -0.31162732 -0.51293743 -517.12229 0 1500100 -517.12229 -517.12229 -1.0279795 -1.7022442 0.43059903 -1.8122933 -517.12229 0 1500200 -517.12229 -517.12229 -0.47840978 -0.49875748 -0.040238491 -0.89623337 -517.12229 0 1500300 -517.12229 -517.12229 0.038367581 0.20998446 -0.10764061 0.01275889 -517.12229 0 1500400 -517.12229 -517.12229 0.0076354686 0.0084116031 0.003104099 0.011390704 -517.12229 0 1500500 -517.12229 -517.12229 1.2754444e-06 0.00013592379 -0.00019157447 5.9477014e-05 -517.12229 0 1500521 -517.12229 -517.12229 -0.00020701552 -0.00043338663 -0.0010592553 0.00087159542 -517.12229 0 Loop time of 0.395064 on 1 procs for 685 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.119710322 -517.122288011 -517.122288011 Force two-norm initial, final = 0.942057 1.14989e-06 Force max component initial, final = 0.674925 8.39875e-07 Final line search alpha, max atom move = 1 8.39875e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30711 | 0.30711 | 0.30711 | 0.0 | 77.74 Neigh | 0.019974 | 0.019974 | 0.019974 | 0.0 | 5.06 Comm | 0.014681 | 0.014681 | 0.014681 | 0.0 | 3.72 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.15 Other | | 0.0526 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9428 ave 9428 max 9428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9428 Ave neighs/atom = 81.2759 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500521 -517.17546 -517.17546 -421.47411 131.24015 -803.73294 -591.92953 -517.17546 0 1500600 -517.17673 -517.17673 27.293606 45.422541 -3.1460989 39.604374 -517.17673 0 1500700 -517.17675 -517.17675 -2.8218735 -1.6671629 -4.2793304 -2.5191273 -517.17675 0 1500800 -517.17675 -517.17675 0.26550172 -0.63101722 2.004558 -0.57703566 -517.17675 0 1500900 -517.17675 -517.17675 0.37453791 0.29010645 0.16018183 0.67332545 -517.17675 0 1501000 -517.17675 -517.17675 -0.14789958 -0.080704948 -0.21044684 -0.15254694 -517.17675 0 1501100 -517.17675 -517.17675 -0.019815968 -0.010463981 -0.023873959 -0.025109964 -517.17675 0 1501200 -517.17675 -517.17675 -8.4852165e-05 5.5038232e-06 -5.9246871e-05 -0.00020081345 -517.17675 0 1501300 -517.17675 -517.17675 -7.8616975e-08 1.7103155e-06 -1.8683337e-06 -7.7832702e-08 -517.17675 0 1501400 -517.17675 -517.17675 2.1274727e-08 -3.2745291e-09 5.3170668e-08 1.3928043e-08 -517.17675 0 1501410 -517.17675 -517.17675 6.3597323e-08 9.9764819e-08 2.3636577e-08 6.7390574e-08 -517.17675 0 Loop time of 0.909717 on 1 procs for 889 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 = -517.175458917 -517.176750559 -517.176750559 Force two-norm initial, final = 0.813932 9.8004e-11 Force max component initial, final = 0.637145 7.90537e-11 Final line search alpha, max atom move = 1 7.90537e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7643 | 0.7643 | 0.7643 | 0.0 | 84.02 Neigh | 0.0266 | 0.0266 | 0.0266 | 0.0 | 2.92 Comm | 0.017799 | 0.017799 | 0.017799 | 0.0 | 1.96 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.09 Other | | 0.1001 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9468 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9468 Ave neighs/atom = 81.6207 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 : 1501410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501410 -517.19224 -517.19224 -123.1778 414.48009 -611.37107 -172.64242 -517.19224 0 1501500 -517.19244 -517.19244 0.28345276 3.4836609 -1.2876886 -1.3456141 -517.19244 0 1501600 -517.19244 -517.19244 -0.0036000918 -0.0032993912 -0.047044434 0.039543549 -517.19244 0 1501700 -517.19244 -517.19244 -0.0099971593 -0.013034588 -0.005634305 -0.011322585 -517.19244 0 1501800 -517.19244 -517.19244 1.5789908e-06 1.1685238e-05 3.3372865e-05 -4.032113e-05 -517.19244 0 1501847 -517.19244 -517.19244 -1.8298991e-06 1.0690549e-06 6.5010517e-06 -1.3059804e-05 -517.19244 0 Loop time of 0.519649 on 1 procs for 437 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 = -517.192242342 -517.192444467 -517.192444467 Force two-norm initial, final = 0.602976 1.18094e-08 Force max component initial, final = 0.484537 1.03502e-08 Final line search alpha, max atom move = 1 1.03502e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45588 | 0.45588 | 0.45588 | 0.0 | 87.73 Neigh | 0.0049016 | 0.0049016 | 0.0049016 | 0.0 | 0.94 Comm | 0.0098171 | 0.0098171 | 0.0098171 | 0.0 | 1.89 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.09 Other | | 0.04853 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 1501847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501847 -517.16553 -517.16553 254.40622 894.73871 -452.11397 320.59393 -517.16553 0 1501900 -517.16602 -517.16602 49.395143 114.23615 30.555781 3.3934951 -517.16602 0 1502000 -517.16604 -517.16604 1.2930762 6.4549927 -1.1643574 -1.4114067 -517.16604 0 1502100 -517.16604 -517.16604 0.25266872 0.29873202 0.64300932 -0.18373519 -517.16604 0 1502200 -517.16604 -517.16604 0.10835868 -0.23059337 0.77355126 -0.21788185 -517.16604 0 1502300 -517.16604 -517.16604 0.0014085952 0.0012846207 0.0012200416 0.0017211232 -517.16604 0 1502400 -517.16604 -517.16604 7.026264e-06 4.139471e-05 -1.1343668e-06 -1.9181551e-05 -517.16604 0 1502438 -517.16604 -517.16604 2.5415222e-06 1.6152722e-05 -7.3495881e-06 -1.1785678e-06 -517.16604 0 Loop time of 0.651123 on 1 procs for 591 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 = -517.165525093 -517.166038901 -517.166038901 Force two-norm initial, final = 0.838605 1.95858e-08 Force max component initial, final = 0.709067 1.27983e-08 Final line search alpha, max atom move = 1 1.27983e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51043 | 0.51043 | 0.51043 | 0.0 | 78.39 Neigh | 0.031994 | 0.031994 | 0.031994 | 0.0 | 4.91 Comm | 0.024815 | 0.024815 | 0.024815 | 0.0 | 3.81 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.09 Other | | 0.0832 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502438 -517.09035 -517.09035 454.93896 1019.5142 -369.15024 714.45288 -517.09035 0 1502500 -517.09227 -517.09227 24.780071 67.422734 -16.995702 23.913182 -517.09227 0 1502600 -517.0923 -517.0923 0.3329763 0.40281731 0.39670615 0.19940545 -517.0923 0 1502700 -517.0923 -517.0923 -0.072808291 -0.3843765 -0.082201517 0.24815314 -517.0923 0 1502800 -517.0923 -517.0923 -0.0056064684 0.0011460641 -0.032189261 0.014223791 -517.0923 0 1502900 -517.0923 -517.0923 -0.00068227726 -0.0026169782 -0.00037385903 0.00094400543 -517.0923 0 1503000 -517.0923 -517.0923 -0.00015499756 -0.0002591536 -0.00011089168 -9.4947401e-05 -517.0923 0 1503100 -517.0923 -517.0923 -3.1447525e-07 -2.086258e-06 4.1464358e-06 -3.0036035e-06 -517.0923 0 1503200 -517.0923 -517.0923 -4.3494514e-09 6.4848799e-09 -1.3981104e-08 -5.5521303e-09 -517.0923 0 1503239 -517.0923 -517.0923 4.7792217e-09 3.6434291e-09 2.6923115e-09 8.0019245e-09 -517.0923 0 Loop time of 0.467093 on 1 procs for 801 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.090346125 -517.092300328 -517.092300328 Force two-norm initial, final = 1.04721 8.65638e-12 Force max component initial, final = 0.808063 6.34268e-12 Final line search alpha, max atom move = 1 6.34268e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38467 | 0.38467 | 0.38467 | 0.0 | 82.35 Neigh | 0.013175 | 0.013175 | 0.013175 | 0.0 | 2.82 Comm | 0.016721 | 0.016721 | 0.016721 | 0.0 | 3.58 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.15 Other | | 0.05168 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9445 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9445 Ave neighs/atom = 81.4224 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 : 1503239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503239 -516.97807 -516.97807 407.29265 632.13464 -337.6086 927.35191 -516.97807 0 1503300 -516.98118 -516.98118 -11.767869 -12.513848 -10.092998 -12.696761 -516.98118 0 1503400 -516.98129 -516.98129 -0.62433581 -0.43845061 0.56848119 -2.003038 -516.98129 0 1503500 -516.98129 -516.98129 0.49341642 0.87608645 -0.042184618 0.64634743 -516.98129 0 1503600 -516.98129 -516.98129 -2.2908843 -1.5673894 -2.3857679 -2.9194955 -516.98129 0 1503700 -516.98129 -516.98129 0.12146585 0.038776182 0.18372882 0.14189253 -516.98129 0 1503800 -516.98129 -516.98129 0.63796983 1.1034664 0.19613819 0.61430492 -516.98129 0 1503900 -516.98129 -516.98129 0.11203352 -0.13015344 0.28568907 0.18056493 -516.98129 0 1504000 -516.98129 -516.98129 -0.010604859 0.0002374722 -0.039132073 0.0070800242 -516.98129 0 1504100 -516.98129 -516.98129 -0.002659905 -0.001044269 -0.0029850244 -0.0039504215 -516.98129 0 1504200 -516.98129 -516.98129 -4.4720503e-06 -6.3319168e-06 -1.9553761e-05 1.2469527e-05 -516.98129 0 1504300 -516.98129 -516.98129 -2.6312171e-07 -3.0713594e-07 -2.369694e-07 -2.4525978e-07 -516.98129 0 1504341 -516.98129 -516.98129 -7.6947327e-08 2.1751875e-08 -9.5925018e-08 -1.5666884e-07 -516.98129 0 Loop time of 1.08062 on 1 procs for 1102 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.978072909 -516.981289715 -516.981289715 Force two-norm initial, final = 0.962517 1.47988e-10 Force max component initial, final = 0.735214 1.24205e-10 Final line search alpha, max atom move = 1 1.24205e-10 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91301 | 0.91301 | 0.91301 | 0.0 | 84.49 Neigh | 0.02953 | 0.02953 | 0.02953 | 0.0 | 2.73 Comm | 0.038524 | 0.038524 | 0.038524 | 0.0 | 3.56 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.09 Other | | 0.09841 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9477 ave 9477 max 9477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9477 Ave neighs/atom = 81.6983 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 : 1504341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504341 -516.84582 -516.84582 400.53303 349.43471 -289.65755 1141.8219 -516.84582 0 1504400 -516.85077 -516.85077 10.449489 37.064856 9.608465 -15.324853 -516.85077 0 1504500 -516.85091 -516.85091 0.22835504 2.0745181 -1.7864662 0.39701317 -516.85091 0 1504600 -516.85092 -516.85092 1.1057696 0.92658425 0.097273981 2.2934504 -516.85092 0 1504700 -516.85092 -516.85092 0.032274957 -0.17014629 0.18361691 0.083354247 -516.85092 0 1504800 -516.85092 -516.85092 -0.031280702 -0.040549106 -0.018389898 -0.0349031 -516.85092 0 1504900 -516.85092 -516.85092 -0.0033841759 -0.00047496342 -0.0036203755 -0.0060571888 -516.85092 0 1504951 -516.85092 -516.85092 2.7477354e-05 2.8585596e-05 9.666446e-06 4.4180019e-05 -516.85092 0 Loop time of 0.51582 on 1 procs for 610 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.84582494 -516.850920303 -516.850920303 Force two-norm initial, final = 1.02279 7.93399e-08 Force max component initial, final = 0.9055 3.50339e-08 Final line search alpha, max atom move = 1 3.50339e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4043 | 0.4043 | 0.4043 | 0.0 | 78.38 Neigh | 0.030382 | 0.030382 | 0.030382 | 0.0 | 5.89 Comm | 0.014229 | 0.014229 | 0.014229 | 0.0 | 2.76 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.10 Other | | 0.06626 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9493 ave 9493 max 9493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9493 Ave neighs/atom = 81.8362 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 : 1504951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504951 -516.71468 -516.71468 379.32626 65.138084 -224.18689 1297.0276 -516.71468 0 1505000 -516.72135 -516.72135 188.93221 167.65453 48.724214 350.41788 -516.72135 0 1505100 -516.72164 -516.72164 3.2178397 -1.3673553 5.3753341 5.6455401 -516.72164 0 1505200 -516.72165 -516.72165 0.74544406 2.1651826 0.36667522 -0.29552561 -516.72165 0 1505300 -516.72165 -516.72165 -0.0016579553 -0.0095659198 -0.024749073 0.029341127 -516.72165 0 1505400 -516.72165 -516.72165 0.00034255175 4.9127015e-05 -0.00016626122 0.0011447895 -516.72165 0 1505500 -516.72165 -516.72165 0.00075535007 0.00054180284 0.00097631076 0.0007479366 -516.72165 0 1505600 -516.72165 -516.72165 3.8172367e-06 6.1427551e-06 3.90892e-06 1.400035e-06 -516.72165 0 1505700 -516.72165 -516.72165 -3.5989105e-06 -2.8454057e-06 -3.4006118e-06 -4.5507139e-06 -516.72165 0 1505766 -516.72165 -516.72165 7.8898594e-09 3.0136868e-08 -3.4937442e-09 -2.9735455e-09 -516.72165 0 Loop time of 0.980685 on 1 procs for 815 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 = -516.714675659 -516.721652278 -516.721652278 Force two-norm initial, final = 1.10457 2.45845e-11 Force max component initial, final = 1.02892 2.39154e-11 Final line search alpha, max atom move = 1 2.39154e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73139 | 0.73139 | 0.73139 | 0.0 | 74.58 Neigh | 0.065329 | 0.065329 | 0.065329 | 0.0 | 6.66 Comm | 0.036568 | 0.036568 | 0.036568 | 0.0 | 3.73 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.09 Other | | 0.1464 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1505766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505766 -516.59992 -516.59992 241.0797 -437.82372 -143.3725 1304.4353 -516.59992 0 1505800 -516.60711 -516.60711 69.136837 -35.612761 57.092616 185.93065 -516.60711 0 1505900 -516.60768 -516.60768 4.2244262 -1.7264631 40.469911 -26.070169 -516.60768 0 1506000 -516.60769 -516.60769 -0.97565183 -1.6575894 1.773286 -3.0426522 -516.60769 0 1506100 -516.60769 -516.60769 0.067567504 0.04598637 0.050938181 0.10577796 -516.60769 0 1506200 -516.60769 -516.60769 -0.0011741324 -0.00082461505 -0.0022663109 -0.00043147118 -516.60769 0 1506300 -516.60769 -516.60769 -0.00013837302 -0.00010470947 -0.00011552813 -0.00019488147 -516.60769 0 1506388 -516.60769 -516.60769 -4.3979781e-05 -2.7471998e-05 -4.9879946e-05 -5.4587398e-05 -516.60769 0 Loop time of 0.69093 on 1 procs for 622 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 = -516.599916615 -516.607689155 -516.607689155 Force two-norm initial, final = 1.15716 6.82154e-08 Force max component initial, final = 1.03519 4.33145e-08 Final line search alpha, max atom move = 1 4.33145e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52027 | 0.52027 | 0.52027 | 0.0 | 75.30 Neigh | 0.054805 | 0.054805 | 0.054805 | 0.0 | 7.93 Comm | 0.058466 | 0.058466 | 0.058466 | 0.0 | 8.46 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.08 Other | | 0.0567 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 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 : 1506388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506388 -516.51305 -516.51305 139.85191 -833.47207 -52.061584 1305.0894 -516.51305 0 1506400 -516.52033 -516.52033 -5.0736747 -156.18226 68.748489 72.212746 -516.52033 0 1506500 -516.52254 -516.52254 -0.091512697 -5.3197247 2.578943 2.4662436 -516.52254 0 1506600 -516.52258 -516.52258 -1.2288188 -3.1548231 2.8680775 -3.3997109 -516.52258 0 1506700 -516.52258 -516.52258 -0.02559054 -0.051521595 -0.054695401 0.029445374 -516.52258 0 1506800 -516.52258 -516.52258 -0.00082034903 -0.0010102037 5.5877564e-05 -0.0015067209 -516.52258 0 1506899 -516.52258 -516.52258 -0.00083563523 -0.00010401159 -0.0013629813 -0.0010399128 -516.52258 0 Loop time of 0.542894 on 1 procs for 511 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.513054432 -516.522581081 -516.522581081 Force two-norm initial, final = 1.28598 1.37961e-06 Force max component initial, final = 1.03608 1.08245e-06 Final line search alpha, max atom move = 1 1.08245e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37707 | 0.37707 | 0.37707 | 0.0 | 69.46 Neigh | 0.037312 | 0.037312 | 0.037312 | 0.0 | 6.87 Comm | 0.039375 | 0.039375 | 0.039375 | 0.0 | 7.25 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.08 Other | | 0.0886 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506899 -516.47185 -516.47185 189.52007 -993.92127 61.948625 1500.5329 -516.47185 0 1506900 -516.47243 -516.47243 -226.54082 -254.24381 -109.0166 -316.36206 -516.47243 0 1507000 -516.48511 -516.48511 -7.4359582 17.010847 40.838059 -80.156781 -516.48511 0 1507100 -516.48525 -516.48525 -4.0526257 -5.5366034 -2.684984 -3.9362898 -516.48525 0 1507200 -516.48526 -516.48526 -0.48390533 -0.75891663 -0.64178409 -0.051015269 -516.48526 0 1507300 -516.48526 -516.48526 -0.092152081 -0.080391844 -0.013116892 -0.18294751 -516.48526 0 1507395 -516.48526 -516.48526 -0.019479184 -0.022542094 -0.035991379 9.591944e-05 -516.48526 0 Loop time of 0.673722 on 1 procs for 496 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 = -516.471852979 -516.485257638 -516.485257638 Force two-norm initial, final = 1.48619 3.62624e-05 Force max component initial, final = 1.19179 2.86009e-05 Final line search alpha, max atom move = 1 2.86009e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40024 | 0.40024 | 0.40024 | 0.0 | 59.41 Neigh | 0.088583 | 0.088583 | 0.088583 | 0.0 | 13.15 Comm | 0.013974 | 0.013974 | 0.013974 | 0.0 | 2.07 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.08 Other | | 0.1703 | | | 25.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9391 Ave neighs/atom = 80.9569 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507395 -516.48211 -516.48211 9.5665828 -949.79965 -55.002559 1033.502 -516.48211 0 1507400 -516.48524 -516.48524 -135.30073 -96.442435 -187.83327 -121.62648 -516.48524 0 1507500 -516.48714 -516.48714 9.7389566 -12.177818 28.637618 12.75707 -516.48714 0 1507600 -516.48718 -516.48718 -0.29209247 -2.2325623 5.8455041 -4.4892192 -516.48718 0 1507700 -516.48718 -516.48718 -0.38012117 -0.37906532 -1.3877738 0.62647556 -516.48718 0 1507800 -516.48718 -516.48718 1.7512012 2.0771292 1.098095 2.0783793 -516.48718 0 1507900 -516.48718 -516.48718 -0.0046078216 -0.19152799 -0.0070961433 0.18480067 -516.48718 0 1508000 -516.48718 -516.48718 -0.38058456 -0.33802701 -0.60272124 -0.20100543 -516.48718 0 1508100 -516.48718 -516.48718 -0.021733318 -0.014176876 -0.020116419 -0.030906659 -516.48718 0 1508200 -516.48718 -516.48718 0.016556854 -0.029322252 -0.014915663 0.093908477 -516.48718 0 1508300 -516.48718 -516.48718 9.1943142e-05 0.00022553062 -0.00012551368 0.00017581249 -516.48718 0 1508400 -516.48718 -516.48718 2.2500161e-06 1.6141173e-05 -1.383269e-05 4.4415659e-06 -516.48718 0 1508500 -516.48718 -516.48718 9.1938889e-09 2.5979923e-08 3.477392e-08 -3.3172176e-08 -516.48718 0 1508600 -516.48718 -516.48718 -1.3518068e-09 3.5525362e-09 -1.4330607e-09 -6.1748958e-09 -516.48718 0 1508632 -516.48718 -516.48718 -3.490936e-09 -1.6547803e-09 -1.8704771e-09 -6.9475505e-09 -516.48718 0 Loop time of 1.03609 on 1 procs for 1237 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.48211095 -516.487182182 -516.487182182 Force two-norm initial, final = 1.14763 6.65989e-12 Force max component initial, final = 0.821394 5.52045e-12 Final line search alpha, max atom move = 1 5.52045e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80067 | 0.80067 | 0.80067 | 0.0 | 77.28 Neigh | 0.050633 | 0.050633 | 0.050633 | 0.0 | 4.89 Comm | 0.064928 | 0.064928 | 0.064928 | 0.0 | 6.27 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.14 Other | | 0.1182 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1508632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508632 -516.5125 -516.5125 -64.700738 -694.04613 -151.72701 651.67092 -516.5125 0 1508700 -516.51415 -516.51415 3.7560513 39.135568 18.315324 -46.182738 -516.51415 0 1508800 -516.5142 -516.5142 2.4617465 4.175393 1.73017 1.4796766 -516.5142 0 1508900 -516.51421 -516.51421 -0.58691191 -2.0059094 0.28732318 -0.042149535 -516.51421 0 1509000 -516.51421 -516.51421 -0.17529244 -0.057964329 -0.03088643 -0.43702657 -516.51421 0 1509100 -516.51421 -516.51421 0.0014160644 -0.00015142674 0.0041091523 0.00029046764 -516.51421 0 1509185 -516.51421 -516.51421 -6.2109206e-05 -2.1331397e-05 -5.9269069e-05 -0.00010572715 -516.51421 0 Loop time of 0.431789 on 1 procs for 553 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.512500456 -516.514205658 -516.514205658 Force two-norm initial, final = 0.784751 1.58856e-07 Force max component initial, final = 0.551754 8.40333e-08 Final line search alpha, max atom move = 1 8.40333e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33545 | 0.33545 | 0.33545 | 0.0 | 77.69 Neigh | 0.031503 | 0.031503 | 0.031503 | 0.0 | 7.30 Comm | 0.01619 | 0.01619 | 0.01619 | 0.0 | 3.75 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.14 Other | | 0.04791 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1509185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509185 -516.55372 -516.55372 -209.27285 -669.59114 -225.75579 267.52836 -516.55372 0 1509200 -516.55399 -516.55399 5.8785603 2.0673038 -1.5313357 17.099713 -516.55399 0 1509300 -516.55403 -516.55403 10.997172 7.0196646 20.287654 5.6841962 -516.55403 0 1509400 -516.55403 -516.55403 0.5091495 -0.36099106 1.1968988 0.69154078 -516.55403 0 1509500 -516.55403 -516.55403 -0.14948457 -0.054628574 -0.056601838 -0.33722331 -516.55403 0 1509526 -516.55403 -516.55403 -0.064661052 -0.043456697 -0.16251181 0.011985351 -516.55403 0 Loop time of 0.445349 on 1 procs for 341 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 = -516.553718099 -516.554031578 -516.554031578 Force two-norm initial, final = 0.605162 0.00013602 Force max component initial, final = 0.532349 0.000129193 Final line search alpha, max atom move = 1 0.000129193 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30309 | 0.30309 | 0.30309 | 0.0 | 68.06 Neigh | 0.047018 | 0.047018 | 0.047018 | 0.0 | 10.56 Comm | 0.025836 | 0.025836 | 0.025836 | 0.0 | 5.80 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.016539 | 0.016539 | 0.016539 | 0.0 | 3.71 Other | | 0.05279 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1509526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509526 -516.59555 -516.59555 -356.43736 -700.04607 -287.17086 -82.095163 -516.59555 0 1509600 -516.59562 -516.59562 0.62123153 0.56628567 -1.9668213 3.2642302 -516.59562 0 1509700 -516.59562 -516.59562 0.44868468 -0.0467025 0.7303431 0.66241343 -516.59562 0 1509800 -516.59562 -516.59562 0.1324944 -0.11529549 0.34659038 0.16618832 -516.59562 0 1509900 -516.59562 -516.59562 0.017794172 0.01914484 0.020709929 0.013527747 -516.59562 0 1510000 -516.59562 -516.59562 0.0023756404 0.002845218 0.0034669556 0.00081474752 -516.59562 0 1510100 -516.59562 -516.59562 3.2775266e-06 4.6758847e-06 3.9263106e-06 1.2303844e-06 -516.59562 0 1510172 -516.59562 -516.59562 2.1190031e-07 -4.6140619e-07 -5.1886106e-08 1.1489932e-06 -516.59562 0 Loop time of 0.659078 on 1 procs for 646 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 = -516.595552851 -516.595624414 -516.595624414 Force two-norm initial, final = 0.605195 1.02836e-09 Force max component initial, final = 0.556514 9.13201e-10 Final line search alpha, max atom move = 1 9.13201e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50276 | 0.50276 | 0.50276 | 0.0 | 76.28 Neigh | 0.018625 | 0.018625 | 0.018625 | 0.0 | 2.83 Comm | 0.040418 | 0.040418 | 0.040418 | 0.0 | 6.13 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.08 Other | | 0.09664 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1510172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510172 -516.62936 -516.62936 -416.01697 -688.86702 -295.23739 -263.94651 -516.62936 0 1510200 -516.62956 -516.62956 1.0796764 2.9670724 7.8342434 -7.5622865 -516.62956 0 1510300 -516.62957 -516.62957 -0.32918955 -0.71716865 0.59520854 -0.86560853 -516.62957 0 1510400 -516.62957 -516.62957 0.33609092 1.3366388 -0.16611011 -0.16225589 -516.62957 0 1510500 -516.62957 -516.62957 0.0060108226 0.03215529 -0.023725835 0.0096030137 -516.62957 0 1510600 -516.62957 -516.62957 8.910691e-05 0.00038315553 -0.00054485643 0.00042902163 -516.62957 0 1510679 -516.62957 -516.62957 -0.0004874843 -0.00033846626 -0.00056890249 -0.00055508415 -516.62957 0 Loop time of 0.562669 on 1 procs for 507 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.629359258 -516.629572137 -516.629572137 Force two-norm initial, final = 0.63426 6.8993e-07 Force max component initial, final = 0.547523 4.5208e-07 Final line search alpha, max atom move = 1 4.5208e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46603 | 0.46603 | 0.46603 | 0.0 | 82.82 Neigh | 0.022067 | 0.022067 | 0.022067 | 0.0 | 3.92 Comm | 0.023927 | 0.023927 | 0.023927 | 0.0 | 4.25 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.09 Other | | 0.05004 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510679 -516.65318 -516.65318 -277.99556 -489.72394 -206.95808 -137.30467 -516.65318 0 1510700 -516.65325 -516.65325 -24.062682 -21.891515 -6.624365 -43.672166 -516.65325 0 1510800 -516.65325 -516.65325 0.25175518 0.092216934 0.38812189 0.27492672 -516.65325 0 1510900 -516.65325 -516.65325 -0.019733299 -0.042151491 0.11249179 -0.1295402 -516.65325 0 1510986 -516.65325 -516.65325 0.018644931 -0.020130039 -0.0013958364 0.077460669 -516.65325 0 Loop time of 0.328708 on 1 procs for 307 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 = -516.65318313 -516.653251043 -516.653251043 Force two-norm initial, final = 0.437289 6.739e-05 Force max component initial, final = 0.389153 6.15435e-05 Final line search alpha, max atom move = 1 6.15435e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27587 | 0.27587 | 0.27587 | 0.0 | 83.93 Neigh | 0.0030065 | 0.0030065 | 0.0030065 | 0.0 | 0.91 Comm | 0.018173 | 0.018173 | 0.018173 | 0.0 | 5.53 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.08 Other | | 0.03135 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510986 -516.66791 -516.66791 -144.07189 -280.59641 -118.28682 -33.332446 -516.66791 0 1511000 -516.66792 -516.66792 9.2453335 13.640728 11.454188 2.6410848 -516.66792 0 1511100 -516.66792 -516.66792 -0.10743304 -0.045779854 -0.3362329 0.059713624 -516.66792 0 1511200 -516.66792 -516.66792 0.058166581 -0.06823732 0.084536778 0.15820028 -516.66792 0 1511300 -516.66792 -516.66792 0.086513662 0.097634242 0.18131699 -0.019410248 -516.66792 0 1511399 -516.66792 -516.66792 0.00013252895 0.014890793 -0.031701415 0.017208209 -516.66792 0 Loop time of 0.393644 on 1 procs for 413 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 = -516.66791276 -516.667923943 -516.667923943 Force two-norm initial, final = 0.243437 3.11309e-05 Force max component initial, final = 0.22294 2.51858e-05 Final line search alpha, max atom move = 1 2.51858e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34803 | 0.34803 | 0.34803 | 0.0 | 88.41 Neigh | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.25 Comm | 0.0073929 | 0.0073929 | 0.0073929 | 0.0 | 1.88 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.09 Other | | 0.0368 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1511399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511399 -516.67416 -516.67416 -58.564345 -116.57072 -49.263405 -9.8589076 -516.67416 0 1511400 -516.67416 -516.67416 5.4479091 -25.603117 13.710781 28.236063 -516.67416 0 1511500 -516.67416 -516.67416 -0.062628997 0.22728549 0.093708048 -0.50888053 -516.67416 0 1511600 -516.67416 -516.67416 -0.036400147 -0.032526953 -0.087524512 0.010851024 -516.67416 0 1511644 -516.67416 -516.67416 -0.00043763239 -0.022294653 -0.009748833 0.030730589 -516.67416 0 Loop time of 0.234174 on 1 procs for 245 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.674160504 -516.674162273 -516.674162273 Force two-norm initial, final = 0.100852 3.17066e-05 Force max component initial, final = 0.0926109 2.44133e-05 Final line search alpha, max atom move = 1 2.44133e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19769 | 0.19769 | 0.19769 | 0.0 | 84.42 Neigh | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.22 Comm | 0.020213 | 0.020213 | 0.020213 | 0.0 | 8.63 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.09 Other | | 0.01551 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1511644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511644 -516.67185 -516.67185 21.615204 43.091172 18.201319 3.5531199 -516.67185 0 1511700 -516.67185 -516.67185 0.063715154 0.10771963 0.032991874 0.050433963 -516.67185 0 1511800 -516.67185 -516.67185 0.0038686588 0.0025710055 0.005697664 0.003337307 -516.67185 0 1511900 -516.67185 -516.67185 1.2620551e-05 1.2526583e-05 7.9870508e-06 1.734802e-05 -516.67185 0 1512000 -516.67185 -516.67185 -2.4849819e-07 -5.4267926e-07 -8.1794503e-07 6.1512971e-07 -516.67185 0 1512100 -516.67185 -516.67185 9.8720302e-09 -5.353765e-09 3.2761078e-08 2.2087775e-09 -516.67185 0 1512147 -516.67185 -516.67185 -2.9558291e-09 -2.2268505e-09 -5.3871832e-09 -1.2534535e-09 -516.67185 0 Loop time of 0.369292 on 1 procs for 503 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.671850933 -516.671851172 -516.671851172 Force two-norm initial, final = 0.0372709 8.37415e-12 Force max component initial, final = 0.0342332 4.27982e-12 Final line search alpha, max atom move = 1 4.27982e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28904 | 0.28904 | 0.28904 | 0.0 | 78.27 Neigh | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.17 Comm | 0.0088911 | 0.0088911 | 0.0088911 | 0.0 | 2.41 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.12 Other | | 0.07021 | | | 19.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1512147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512147 -516.66103 -516.66103 102.27446 202.76011 85.626583 18.436703 -516.66103 0 1512200 -516.66104 -516.66104 -0.98934235 -2.1437352 0.20487223 -1.0291641 -516.66104 0 1512300 -516.66104 -516.66104 0.052212819 0.40105101 0.16862184 -0.41303439 -516.66104 0 1512400 -516.66104 -516.66104 -0.018968584 -0.093416223 -0.019072896 0.055583368 -516.66104 0 1512500 -516.66104 -516.66104 0.00028363521 0.018684873 -0.017571426 -0.00026254091 -516.66104 0 1512600 -516.66104 -516.66104 3.6464209e-05 0.00017043678 8.6988299e-05 -0.00014803245 -516.66104 0 1512700 -516.66104 -516.66104 2.328356e-09 1.1642135e-08 -1.2674464e-08 8.0173972e-09 -516.66104 0 1512730 -516.66104 -516.66104 -2.1205242e-09 -3.2380221e-09 -9.8753917e-10 -2.1360114e-09 -516.66104 0 Loop time of 0.318698 on 1 procs for 583 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.661032169 -516.661037599 -516.661037599 Force two-norm initial, final = 0.175484 6.5522e-12 Force max component initial, final = 0.161082 2.57241e-12 Final line search alpha, max atom move = 1 2.57241e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25769 | 0.25769 | 0.25769 | 0.0 | 80.86 Neigh | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.39 Comm | 0.023518 | 0.023518 | 0.023518 | 0.0 | 7.38 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.04 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.16 Other | | 0.03563 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1512730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512730 -516.64165 -516.64165 210.90584 389.36161 164.19003 79.165867 -516.64165 0 1512800 -516.64168 -516.64168 0.8687026 -0.78234797 0.88409863 2.5043571 -516.64168 0 1512900 -516.64168 -516.64168 0.066041221 0.20979207 0.073776013 -0.085444417 -516.64168 0 1513000 -516.64168 -516.64168 0.13268377 0.13181599 0.066601355 0.19963396 -516.64168 0 1513026 -516.64168 -516.64168 0.050661402 0.13633954 -0.035543118 0.051187787 -516.64168 0 Loop time of 0.290508 on 1 procs for 296 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 = -516.64164677 -516.641676773 -516.641676773 Force two-norm initial, final = 0.341906 0.000184275 Force max component initial, final = 0.309343 0.00010832 Final line search alpha, max atom move = 1 0.00010832 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2542 | 0.2542 | 0.2542 | 0.0 | 87.50 Neigh | 0.011534 | 0.011534 | 0.011534 | 0.0 | 3.97 Comm | 0.0059116 | 0.0059116 | 0.0059116 | 0.0 | 2.03 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.09 Other | | 0.01854 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513026 -516.6124 -516.6124 357.1496 604.42723 257.99538 209.02618 -516.6124 0 1513100 -516.61254 -516.61254 -2.1953533 -2.793581 2.8044226 -6.5969014 -516.61254 0 1513200 -516.61254 -516.61254 -0.020788376 0.1639459 0.38525893 -0.61156996 -516.61254 0 1513300 -516.61254 -516.61254 0.00010354826 -0.00078518735 0.0014795899 -0.00038375776 -516.61254 0 1513400 -516.61254 -516.61254 8.7467773e-06 5.8668564e-05 6.3139783e-05 -9.5568015e-05 -516.61254 0 1513497 -516.61254 -516.61254 -1.2567586e-07 -1.3212468e-07 -7.9369847e-08 -1.6553307e-07 -516.61254 0 Loop time of 0.48977 on 1 procs for 471 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 = -516.612400342 -516.612539995 -516.612539995 Force two-norm initial, final = 0.54986 2.09035e-10 Force max component initial, final = 0.480263 1.31554e-10 Final line search alpha, max atom move = 1 1.31554e-10 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35256 | 0.35256 | 0.35256 | 0.0 | 71.98 Neigh | 0.0051701 | 0.0051701 | 0.0051701 | 0.0 | 1.06 Comm | 0.025661 | 0.025661 | 0.025661 | 0.0 | 5.24 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.08 Other | | 0.1059 | | | 21.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1513497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513497 -516.57339 -516.57339 405.40195 712.9174 303.21495 200.07349 -516.57339 0 1513500 -516.57345 -516.57345 19.587404 18.054865 15.74911 24.958237 -516.57345 0 1513600 -516.57355 -516.57355 1.4857449 1.4598462 1.4318826 1.5655059 -516.57355 0 1513700 -516.57355 -516.57355 -0.3659947 -0.4618065 -0.43767247 -0.19850513 -516.57355 0 1513800 -516.57355 -516.57355 0.0095696811 0.0049646341 0.01122874 0.012515669 -516.57355 0 1513900 -516.57355 -516.57355 1.0591683e-05 5.659809e-06 4.686522e-06 2.1428719e-05 -516.57355 0 1513905 -516.57355 -516.57355 -7.4084928e-08 -1.5041926e-05 -1.5357123e-05 3.0176795e-05 -516.57355 0 Loop time of 0.514822 on 1 procs for 408 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 = -516.573388687 -516.573545807 -516.573545807 Force two-norm initial, final = 0.637306 2.95878e-08 Force max component initial, final = 0.566576 2.3988e-08 Final line search alpha, max atom move = 1 2.3988e-08 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3936 | 0.3936 | 0.3936 | 0.0 | 76.45 Neigh | 0.035181 | 0.035181 | 0.035181 | 0.0 | 6.83 Comm | 0.026433 | 0.026433 | 0.026433 | 0.0 | 5.13 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.09 Other | | 0.05907 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1513905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513905 -516.5315 -516.5315 283.85619 681.64141 258.33015 -88.402996 -516.5315 0 1514000 -516.5316 -516.5316 -3.1005587 -1.7620697 -4.4521489 -3.0874575 -516.5316 0 1514100 -516.5316 -516.5316 0.059092083 0.081736213 0.22887842 -0.13333838 -516.5316 0 1514200 -516.5316 -516.5316 0.0095449982 0.021916501 0.0036483938 0.0030700997 -516.5316 0 1514300 -516.5316 -516.5316 -0.00014749084 -0.00070640982 -0.0004029983 0.00066693559 -516.5316 0 1514389 -516.5316 -516.5316 -0.00043211783 -0.0013353848 -0.00093036467 0.00096939603 -516.5316 0 Loop time of 0.385947 on 1 procs for 484 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.531503393 -516.53160181 -516.53160181 Force two-norm initial, final = 0.58442 1.53989e-06 Force max component initial, final = 0.541842 1.06143e-06 Final line search alpha, max atom move = 1 1.06143e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30898 | 0.30898 | 0.30898 | 0.0 | 80.06 Neigh | 0.014992 | 0.014992 | 0.014992 | 0.0 | 3.88 Comm | 0.011803 | 0.011803 | 0.011803 | 0.0 | 3.06 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.13 Other | | 0.04957 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9375 Ave neighs/atom = 80.819 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 : 1514389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514389 -516.4965 -516.4965 175.93718 706.56199 206.44024 -385.19069 -516.4965 0 1514400 -516.49705 -516.49705 115.33106 -80.096619 240.28081 185.809 -516.49705 0 1514500 -516.49722 -516.49722 3.9903015 1.0922976 5.5268226 5.3517844 -516.49722 0 1514600 -516.49722 -516.49722 -0.7095637 -0.0017048903 -1.1002154 -1.0267708 -516.49722 0 1514700 -516.49722 -516.49722 -0.00085792902 0.042869457 0.029798968 -0.075242213 -516.49722 0 1514706 -516.49722 -516.49722 -0.10886313 -0.073421712 -0.10859558 -0.1445721 -516.49722 0 Loop time of 0.217746 on 1 procs for 317 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 = -516.496495973 -516.497223294 -516.497223294 Force two-norm initial, final = 0.668346 0.000155934 Force max component initial, final = 0.561729 0.000114962 Final line search alpha, max atom move = 1 0.000114962 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16283 | 0.16283 | 0.16283 | 0.0 | 74.78 Neigh | 0.01906 | 0.01906 | 0.01906 | 0.0 | 8.75 Comm | 0.0090456 | 0.0090456 | 0.0090456 | 0.0 | 4.15 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.15 Other | | 0.02641 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 52 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 : 1514706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514706 -516.47971 -516.47971 89.004732 810.21736 146.11494 -689.3181 -516.47971 0 1514800 -516.48233 -516.48233 13.274078 11.263561 11.035763 17.522911 -516.48233 0 1514900 -516.48235 -516.48235 0.67137205 0.89837218 0.41631332 0.69943066 -516.48235 0 1515000 -516.48235 -516.48235 1.1363812 1.5262564 2.2417595 -0.35887234 -516.48235 0 1515100 -516.48235 -516.48235 0.078678112 0.024929329 0.10407065 0.10703436 -516.48235 0 1515200 -516.48235 -516.48235 0.0050025716 -0.0013265892 0.0029215741 0.01341273 -516.48235 0 1515300 -516.48235 -516.48235 0.00015997275 0.00019017807 -0.0011992647 0.0014890049 -516.48235 0 1515400 -516.48235 -516.48235 -3.7822097e-05 -5.8358354e-05 0.00018310286 -0.0002382108 -516.48235 0 1515500 -516.48235 -516.48235 -4.5534173e-08 -4.5661819e-08 -4.3005474e-08 -4.7935226e-08 -516.48235 0 1515523 -516.48235 -516.48235 1.1014539e-07 2.8156499e-07 7.8427322e-08 -2.9556152e-08 -516.48235 0 Loop time of 0.951279 on 1 procs for 817 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.479708843 -516.482348542 -516.482348542 Force two-norm initial, final = 0.871885 2.46236e-10 Force max component initial, final = 0.644144 2.23758e-10 Final line search alpha, max atom move = 1 2.23758e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82498 | 0.82498 | 0.82498 | 0.0 | 86.72 Neigh | 0.022722 | 0.022722 | 0.022722 | 0.0 | 2.39 Comm | 0.020647 | 0.020647 | 0.020647 | 0.0 | 2.17 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.09 Other | | 0.08188 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9407 ave 9407 max 9407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9407 Ave neighs/atom = 81.0948 Neighbor list builds = 63 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 : 1515523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515523 -516.49205 -516.49205 68.545738 1130.9312 58.966483 -984.26048 -516.49205 0 1515600 -516.4985 -516.4985 6.1792202 12.447028 35.936913 -29.84628 -516.4985 0 1515700 -516.4989 -516.4989 -5.4939898 12.197402 -11.514858 -17.164513 -516.4989 0 1515800 -516.4989 -516.4989 -1.0710563 -0.77925137 -1.4030451 -1.0308725 -516.4989 0 1515900 -516.4989 -516.4989 -0.022229738 -0.023359497 -0.017169499 -0.026160219 -516.4989 0 1516000 -516.4989 -516.4989 1.3016133e-05 0.00092739957 0.00073425103 -0.0016226022 -516.4989 0 1516100 -516.4989 -516.4989 4.9395685e-05 -6.191849e-05 3.3541822e-05 0.00017656372 -516.4989 0 1516189 -516.4989 -516.4989 2.2717856e-06 2.1620539e-06 2.12722e-06 2.5260828e-06 -516.4989 0 Loop time of 0.678754 on 1 procs for 666 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.492050677 -516.498900815 -516.498900815 Force two-norm initial, final = 1.21894 3.8843e-09 Force max component initial, final = 0.898958 2.00838e-09 Final line search alpha, max atom move = 1 2.00838e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51646 | 0.51646 | 0.51646 | 0.0 | 76.09 Neigh | 0.059915 | 0.059915 | 0.059915 | 0.0 | 8.83 Comm | 0.018207 | 0.018207 | 0.018207 | 0.0 | 2.68 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.10 Other | | 0.08335 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9423 Ave neighs/atom = 81.2328 Neighbor list builds = 103 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 : 1516189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516189 -516.54992 -516.54992 -281.26926 791.7744 -59.952968 -1575.6292 -516.54992 0 1516200 -516.56049 -516.56049 -133.0282 446.02357 -1303.7204 458.61226 -516.56049 0 1516300 -516.56547 -516.56547 72.863452 151.60245 43.392695 23.595215 -516.56547 0 1516400 -516.56578 -516.56578 42.734309 37.060268 20.182632 70.960029 -516.56578 0 1516500 -516.5658 -516.5658 -8.7704207 -5.1261667 -13.187408 -7.9976874 -516.5658 0 1516600 -516.5658 -516.5658 -0.70666561 -1.7813026 -0.73895342 0.40025915 -516.5658 0 1516700 -516.5658 -516.5658 -0.30520244 -0.70059746 -0.1805305 -0.034479361 -516.5658 0 1516800 -516.5658 -516.5658 -0.19117479 -0.40471876 -0.039854154 -0.12895147 -516.5658 0 1516900 -516.5658 -516.5658 -0.12055276 -0.15918512 -0.046710259 -0.1557629 -516.5658 0 1517000 -516.5658 -516.5658 0.00040951004 0.0012974838 -0.0024884354 0.0024194817 -516.5658 0 1517100 -516.5658 -516.5658 -1.2419484e-05 -5.0405561e-05 4.4178191e-05 -3.1031082e-05 -516.5658 0 1517200 -516.5658 -516.5658 -2.6995532e-08 -5.1443591e-08 5.4927241e-08 -8.4470245e-08 -516.5658 0 1517258 -516.5658 -516.5658 1.0245042e-09 9.6865616e-10 -9.4964953e-12 2.1143528e-09 -516.5658 0 Loop time of 1.08867 on 1 procs for 1069 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.549922972 -516.56579953 -516.56579953 Force two-norm initial, final = 1.45907 4.31503e-12 Force max component initial, final = 1.25187 1.68012e-12 Final line search alpha, max atom move = 1 1.68012e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85287 | 0.85287 | 0.85287 | 0.0 | 78.34 Neigh | 0.053259 | 0.053259 | 0.053259 | 0.0 | 4.89 Comm | 0.029084 | 0.029084 | 0.029084 | 0.0 | 2.67 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.10 Other | | 0.1521 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 156 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 : 1517258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517258 -516.66356 -516.66356 -287.23923 544.04436 59.791143 -1465.5532 -516.66356 0 1517300 -516.67343 -516.67343 -62.840651 -118.24327 -151.07983 80.801147 -516.67343 0 1517400 -516.67412 -516.67412 -6.0860045 20.371876 -44.679426 6.0495369 -516.67412 0 1517500 -516.67417 -516.67417 -4.065762 -1.7871566 -4.0861972 -6.3239321 -516.67417 0 1517600 -516.67417 -516.67417 2.0032814 2.284475 1.0316534 2.6937158 -516.67417 0 1517700 -516.67417 -516.67417 0.23869724 0.11889314 0.10703978 0.4901588 -516.67417 0 1517800 -516.67417 -516.67417 -0.013909983 -0.018613667 0.049923596 -0.073039878 -516.67417 0 1517900 -516.67417 -516.67417 -0.19768897 -0.10406082 -0.47145063 -0.017555454 -516.67417 0 1518000 -516.67417 -516.67417 -0.0028195345 -0.0070251268 -0.0057192411 0.0042857643 -516.67417 0 1518070 -516.67417 -516.67417 -0.0057819268 -0.0013074258 -0.025605875 0.0095675209 -516.67417 0 Loop time of 0.768778 on 1 procs for 812 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.663564265 -516.674171275 -516.674171275 Force two-norm initial, final = 1.30023 2.19191e-05 Force max component initial, final = 1.16353 2.03193e-05 Final line search alpha, max atom move = 1 2.03193e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5318 | 0.5318 | 0.5318 | 0.0 | 69.17 Neigh | 0.12406 | 0.12406 | 0.12406 | 0.0 | 16.14 Comm | 0.018776 | 0.018776 | 0.018776 | 0.0 | 2.44 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.09 Other | | 0.0933 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9441 Ave neighs/atom = 81.3879 Neighbor list builds = 122 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 : 1518070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518070 -516.79727 -516.79727 -365.55355 126.1248 157.98673 -1380.7722 -516.79727 0 1518100 -516.80464 -516.80464 -39.886167 18.583524 -39.526374 -98.715651 -516.80464 0 1518200 -516.80544 -516.80544 -13.68573 -27.989455 -6.9170412 -6.150693 -516.80544 0 1518300 -516.80545 -516.80545 6.0302996 4.267772 4.9019014 8.9212255 -516.80545 0 1518400 -516.80545 -516.80545 0.5725606 1.1250203 -0.40027025 0.99293174 -516.80545 0 1518500 -516.80546 -516.80546 0.3891431 -0.27238645 0.5733028 0.86651295 -516.80546 0 1518600 -516.80546 -516.80546 -0.002880045 -0.0052476094 -0.004521994 0.0011294685 -516.80546 0 1518700 -516.80546 -516.80546 -0.00011590751 0.00016203614 -0.0012870669 0.00077730824 -516.80546 0 1518792 -516.80546 -516.80546 -7.0270229e-05 3.7986604e-06 -0.00015627821 -5.8331137e-05 -516.80546 0 Loop time of 0.382352 on 1 procs for 722 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 = -516.797268236 -516.80545525 -516.80545525 Force two-norm initial, final = 1.16694 1.32898e-07 Force max component initial, final = 1.09569 1.23952e-07 Final line search alpha, max atom move = 1 1.23952e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29011 | 0.29011 | 0.29011 | 0.0 | 75.87 Neigh | 0.028894 | 0.028894 | 0.028894 | 0.0 | 7.56 Comm | 0.016387 | 0.016387 | 0.016387 | 0.0 | 4.29 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.17 Other | | 0.04619 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518792 -516.93865 -516.93865 -451.46348 -318.58258 238.78118 -1274.589 -516.93865 0 1518800 -516.94294 -516.94294 75.237167 65.58671 80.59569 79.5291 -516.94294 0 1518900 -516.94493 -516.94493 18.036842 25.036066 24.277052 4.7974087 -516.94493 0 1519000 -516.94494 -516.94494 1.4311384 1.2718059 1.7710329 1.2505763 -516.94494 0 1519100 -516.94494 -516.94494 -0.52828785 3.0513771 -0.64087249 -3.9953681 -516.94494 0 1519200 -516.94494 -516.94494 -0.059394499 -0.016769369 -0.047184834 -0.11422929 -516.94494 0 1519300 -516.94494 -516.94494 -0.0032428237 0.0039132812 -0.0083904008 -0.0052513517 -516.94494 0 1519400 -516.94494 -516.94494 -0.0007357296 -0.002185935 0.00054512769 -0.00056638151 -516.94494 0 1519500 -516.94494 -516.94494 -4.02187e-07 -0.00014468845 0.00013374782 9.73407e-06 -516.94494 0 1519600 -516.94494 -516.94494 -2.2739236e-09 -6.9933041e-08 2.2315401e-08 4.079587e-08 -516.94494 0 1519698 -516.94494 -516.94494 -1.4738965e-09 -2.9258733e-09 -1.044547e-09 -4.5126929e-10 -516.94494 0 Loop time of 0.775078 on 1 procs for 906 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.938648778 -516.944939441 -516.944939441 Force two-norm initial, final = 1.11366 4.03587e-12 Force max component initial, final = 1.01103 2.32023e-12 Final line search alpha, max atom move = 1 2.32023e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60324 | 0.60324 | 0.60324 | 0.0 | 77.83 Neigh | 0.030872 | 0.030872 | 0.030872 | 0.0 | 3.98 Comm | 0.020505 | 0.020505 | 0.020505 | 0.0 | 2.65 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.11 Other | | 0.1195 | | | 15.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 1519698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519698 -517.06896 -517.06896 -418.81698 -527.54955 302.98675 -1031.8881 -517.06896 0 1519700 -517.06921 -517.06921 -200.32743 -215.96218 -306.35914 -78.660987 -517.06921 0 1519800 -517.07273 -517.07273 3.7977122 6.7705658 -1.4162445 6.0388153 -517.07273 0 1519900 -517.07279 -517.07279 -0.13672547 1.2209214 -0.94238636 -0.68871149 -517.07279 0 1520000 -517.07279 -517.07279 -0.90961592 -3.1036888 0.74658941 -0.3717484 -517.07279 0 1520100 -517.07279 -517.07279 0.064846343 0.32571855 -0.03830186 -0.09287766 -517.07279 0 1520200 -517.07279 -517.07279 -0.041433582 -0.0029390833 -0.096481528 -0.024880134 -517.07279 0 1520300 -517.07279 -517.07279 -0.00029046534 -0.0041519297 -0.00068836766 0.0039689014 -517.07279 0 1520400 -517.07279 -517.07279 -0.00062887516 -0.00060421819 -0.00066583795 -0.00061656935 -517.07279 0 1520500 -517.07279 -517.07279 7.6999271e-07 5.8146616e-07 5.9793956e-07 1.1305724e-06 -517.07279 0 1520600 -517.07279 -517.07279 -1.4625675e-08 -1.2123059e-08 -2.4573115e-08 -7.1808519e-09 -517.07279 0 1520643 -517.07279 -517.07279 5.1315743e-10 3.4215906e-09 1.9741185e-09 -3.8562369e-09 -517.07279 0 Loop time of 0.856445 on 1 procs for 945 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.06895764 -517.072786427 -517.072786427 Force two-norm initial, final = 0.99065 5.72921e-12 Force max component initial, final = 0.818227 3.05796e-12 Final line search alpha, max atom move = 1 3.05796e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69283 | 0.69283 | 0.69283 | 0.0 | 80.90 Neigh | 0.047222 | 0.047222 | 0.047222 | 0.0 | 5.51 Comm | 0.040918 | 0.040918 | 0.040918 | 0.0 | 4.78 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.11 Other | | 0.0743 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 1520643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520643 -517.16698 -517.16698 -444.12267 -858.41702 345.97243 -819.92341 -517.16698 0 1520700 -517.16923 -517.16923 -2.8125797 -20.090677 73.915931 -62.262993 -517.16923 0 1520800 -517.16929 -517.16929 0.72431121 2.445779 0.53908919 -0.81193454 -517.16929 0 1520900 -517.16929 -517.16929 -0.046425002 0.092567276 -0.11406165 -0.11778063 -517.16929 0 1521000 -517.16929 -517.16929 -5.0730094e-05 -0.0012709583 -0.0014740343 0.0025928023 -517.16929 0 1521028 -517.16929 -517.16929 -0.0065753622 -0.004589696 -0.0080537107 -0.0070826799 -517.16929 0 Loop time of 0.245359 on 1 procs for 385 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 = -517.16698178 -517.16929481 -517.16929481 Force two-norm initial, final = 1.00501 9.97864e-06 Force max component initial, final = 0.680497 6.38129e-06 Final line search alpha, max atom move = 1 6.38129e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18322 | 0.18322 | 0.18322 | 0.0 | 74.67 Neigh | 0.01998 | 0.01998 | 0.01998 | 0.0 | 8.14 Comm | 0.010922 | 0.010922 | 0.010922 | 0.0 | 4.45 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.03 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.16 Other | | 0.03076 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521028 -517.21848 -517.21848 -408.66738 -1076.1878 398.2362 -548.05052 -517.21848 0 1521100 -517.21961 -517.21961 -7.4796588 2.8424561 0.11152864 -25.392961 -517.21961 0 1521200 -517.21963 -517.21963 -0.4252486 0.50302934 -1.8110381 0.032262945 -517.21963 0 1521300 -517.21963 -517.21963 -0.18649938 0.41995179 -1.336859 0.35740901 -517.21963 0 1521400 -517.21963 -517.21963 -0.017695672 -0.15079548 -0.024036211 0.12174468 -517.21963 0 1521403 -517.21963 -517.21963 0.024646814 0.096127025 0.049831726 -0.072018309 -517.21963 0 Loop time of 0.393977 on 1 procs for 375 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.218480924 -517.219630189 -517.219630189 Force two-norm initial, final = 1.01847 0.000104059 Force max component initial, final = 0.852929 7.61981e-05 Final line search alpha, max atom move = 1 7.61981e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30509 | 0.30509 | 0.30509 | 0.0 | 77.44 Neigh | 0.024429 | 0.024429 | 0.024429 | 0.0 | 6.20 Comm | 0.019548 | 0.019548 | 0.019548 | 0.0 | 4.96 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.09 Other | | 0.04451 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 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 : 1521403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521403 -517.22251 -517.22251 -35.470744 -608.10015 538.63636 -36.948449 -517.22251 0 1521500 -517.22264 -517.22264 0.15067197 0.29061217 0.14743044 0.013973286 -517.22264 0 1521600 -517.22264 -517.22264 0.01102349 -0.0062053258 -0.0022048033 0.0414806 -517.22264 0 1521629 -517.22264 -517.22264 0.0086505977 0.013988649 -0.00010062581 0.01206377 -517.22264 0 Loop time of 0.123271 on 1 procs for 226 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 = -517.222508625 -517.222636149 -517.222636149 Force two-norm initial, final = 0.644441 1.59295e-05 Force max component initial, final = 0.481843 1.10871e-05 Final line search alpha, max atom move = 1 1.10871e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10318 | 0.10318 | 0.10318 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044699 | 0.0044699 | 0.0044699 | 0.0 | 3.63 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.03 Modify | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.17 Other | | 0.01538 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9409 ave 9409 max 9409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9409 Ave neighs/atom = 81.1121 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:14:22 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52422 3.52422 3.52422 Created orthogonal box = (0 0 0) to (4.31627 2.492 118.013) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75503 4.984 6.10413 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 2 1 38 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) = 4.347 | 4.347 | 4.347 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -516.50957 -516.50957 2841.9606 -722.07219 -722.07219 9970.0262 -516.50957 0 100 -516.95512 -516.95512 165.44875 -523.37422 789.28527 230.4352 -516.95512 0 200 -516.96479 -516.96479 -226.757 -88.909106 -344.82637 -246.53552 -516.96479 0 300 -516.96663 -516.96663 -5.241077 -10.096056 1.0644752 -6.6916506 -516.96663 0 400 -516.96667 -516.96667 27.458367 76.1451 19.99511 -13.765111 -516.96667 0 500 -516.96669 -516.96669 0.19647719 0.25422353 0.24273386 0.092474178 -516.96669 0 600 -516.96669 -516.96669 0.0035138384 -0.018574453 0.04458676 -0.015470792 -516.96669 0 700 -516.96669 -516.96669 -5.5089502e-06 -5.7310161e-05 3.2829464e-05 7.9538463e-06 -516.96669 0 800 -516.96669 -516.96669 7.4857748e-08 -1.6666035e-07 3.6310342e-07 2.8130178e-08 -516.96669 0 900 -516.96669 -516.96669 -1.8169641e-08 4.2101451e-08 -6.7723712e-08 -2.8886661e-08 -516.96669 0 986 -516.96669 -516.96669 7.4885961e-09 6.4212378e-08 -4.534861e-08 3.6020203e-09 -516.96669 0 Loop time of 0.94015 on 1 procs for 986 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.509574585 -516.96669417 -516.96669417 Force two-norm initial, final = 8.86135 6.60315e-11 Force max component initial, final = 7.89902 5.09666e-11 Final line search alpha, max atom move = 1 5.09666e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68303 | 0.68303 | 0.68303 | 0.0 | 72.65 Neigh | 0.12827 | 0.12827 | 0.12827 | 0.0 | 13.64 Comm | 0.024872 | 0.024872 | 0.024872 | 0.0 | 2.65 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1038 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 256 Dangerous builds = 169 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.472 | 4.472 | 4.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986 -516.95264 -516.95264 -1005.268 1114.5436 900.06296 -5030.4104 -516.95264 0 1000 -517.16886 -517.16886 -20.79884 1914.9198 -626.06751 -1351.2488 -517.16886 0 1100 -517.21961 -517.21961 25.524254 -2.7296827 82.521285 -3.2188385 -517.21961 0 1200 -517.22376 -517.22376 -200.04905 -541.30757 -575.79271 516.95314 -517.22376 0 1300 -517.22654 -517.22654 9.343306 6.2479822 4.2315028 17.550433 -517.22654 0 1400 -517.22656 -517.22656 -14.089058 -5.6180075 -24.026651 -12.622515 -517.22656 0 1500 -517.22656 -517.22656 -10.674357 -14.895059 -12.901986 -4.226026 -517.22656 0 1600 -517.22656 -517.22656 0.22528988 -2.2654818 3.3316471 -0.39029572 -517.22656 0 1700 -517.22656 -517.22656 0.10590526 -1.2165974 1.2728437 0.26146947 -517.22656 0 1800 -517.22656 -517.22656 0.10617398 -0.30517516 0.49738115 0.12631596 -517.22656 0 1900 -517.22656 -517.22656 0.75921139 0.88330036 0.0046742044 1.3896596 -517.22656 0 2000 -517.22656 -517.22656 0.037684661 0.08208846 0.045407522 -0.014441999 -517.22656 0 2100 -517.22656 -517.22656 -0.092086514 -0.074855619 -0.10659269 -0.094811237 -517.22656 0 2200 -517.22656 -517.22656 -0.004515348 -0.0028967264 -0.020879326 0.010230008 -517.22656 0 2300 -517.22656 -517.22656 -0.00021429827 -0.0010259728 0.00025004402 0.00013303394 -517.22656 0 2400 -517.22656 -517.22656 -2.4925842e-07 3.1672204e-05 -2.2073397e-05 -1.0346582e-05 -517.22656 0 2500 -517.22656 -517.22656 -2.1449658e-08 1.7857882e-06 8.13657e-07 -2.6637942e-06 -517.22656 0 Loop time of 1.65106 on 1 procs for 1514 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.952635009 -517.226563572 -517.226563572 Force two-norm initial, final = 4.55395 9.56276e-09 Force max component initial, final = 3.99072 2.66226e-09 Final line search alpha, max atom move = 1 2.66226e-09 Iterations, force evaluations = 1514 3028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2227 | 1.2227 | 1.2227 | 0.0 | 74.06 Neigh | 0.14099 | 0.14099 | 0.14099 | 0.0 | 8.54 Comm | 0.079445 | 0.079445 | 0.079445 | 0.0 | 4.81 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2076 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9412 Ave neighs/atom = 81.1379 Neighbor list builds = 205 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 : 2500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2500 -517.22601 -517.22601 6.0136841 -82.329072 91.72418 8.6459452 -517.22601 0 2600 -517.22601 -517.22601 -0.0051672147 0.010004117 0.042840023 -0.068345784 -517.22601 0 2700 -517.22601 -517.22601 -0.00056158411 -0.0025968085 -0.012563133 0.01347519 -517.22601 0 2800 -517.22601 -517.22601 0.00027146434 0.0040111635 -0.0013775562 -0.0018192142 -517.22601 0 2900 -517.22601 -517.22601 2.5570294e-06 4.0644145e-07 6.346918e-06 9.1772885e-07 -517.22601 0 3000 -517.22601 -517.22601 1.5324898e-07 4.3153882e-07 -2.5528487e-07 2.8349299e-07 -517.22601 0 3019 -517.22601 -517.22601 -1.1239872e-08 -5.7194911e-09 -1.6962722e-08 -1.1037403e-08 -517.22601 0 Loop time of 0.266983 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 = -517.226011807 -517.22601482 -517.22601482 Force two-norm initial, final = 0.0979184 2.81921e-11 Force max component initial, final = 0.0726771 1.34398e-11 Final line search alpha, max atom move = 1 1.34398e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22519 | 0.22519 | 0.22519 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094712 | 0.0094712 | 0.0094712 | 0.0 | 3.55 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.04 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.17 Other | | 0.03175 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3019 -517.22436 -517.22436 16.325087 -73.730881 98.717654 23.988487 -517.22436 0 3100 -517.22436 -517.22436 0.21722692 -0.35279964 0.41903973 0.58544068 -517.22436 0 3200 -517.22436 -517.22436 0.4524332 0.52615313 0.64403241 0.18711408 -517.22436 0 3300 -517.22436 -517.22436 0.021952178 -0.047573279 0.048242138 0.065187675 -517.22436 0 3400 -517.22436 -517.22436 -0.018464579 -0.021781203 -0.02806774 -0.0055447929 -517.22436 0 3500 -517.22436 -517.22436 -0.00044665062 6.4722471e-05 -0.0013163629 -8.831148e-05 -517.22436 0 3600 -517.22436 -517.22436 4.136464e-05 1.9607644e-05 9.482824e-05 9.6580367e-06 -517.22436 0 3700 -517.22436 -517.22436 -2.0694917e-06 2.3980086e-06 -8.6306739e-06 2.4190282e-08 -517.22436 0 3800 -517.22436 -517.22436 -1.3151816e-08 -1.052497e-08 -1.6053457e-07 1.316041e-07 -517.22436 0 3859 -517.22436 -517.22436 3.6941085e-09 -1.1835907e-08 1.3978337e-08 8.9398951e-09 -517.22436 0 Loop time of 0.840334 on 1 procs for 840 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.22435584 -517.224360066 -517.224360066 Force two-norm initial, final = 0.0996122 1.89862e-11 Force max component initial, final = 0.0782186 1.10753e-11 Final line search alpha, max atom move = 1 1.10753e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67618 | 0.67618 | 0.67618 | 0.0 | 80.47 Neigh | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.06 Comm | 0.028604 | 0.028604 | 0.028604 | 0.0 | 3.40 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.09 Other | | 0.1341 | | | 15.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 3859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3859 -517.22158 -517.22158 26.323602 -65.328589 105.48096 38.818438 -517.22158 0 3900 -517.22159 -517.22159 1.15615 2.4221153 -0.6957081 1.7420427 -517.22159 0 4000 -517.22159 -517.22159 0.39223249 -0.30606185 0.74810335 0.73465596 -517.22159 0 4100 -517.22159 -517.22159 0.051819415 -0.039185846 -0.012369821 0.20701391 -517.22159 0 4200 -517.22159 -517.22159 0.011634074 0.0073508498 -0.020212112 0.047763485 -517.22159 0 4300 -517.22159 -517.22159 -0.00042823355 0.00041396444 -0.00042920779 -0.0012694573 -517.22159 0 4400 -517.22159 -517.22159 0.000174047 0.00024461631 -0.00031528822 0.0005928129 -517.22159 0 4500 -517.22159 -517.22159 -1.7179998e-06 -1.1097834e-06 -1.6231217e-06 -2.4210943e-06 -517.22159 0 4552 -517.22159 -517.22159 -8.6037606e-06 -6.8168938e-06 -1.081519e-05 -8.1791976e-06 -517.22159 0 Loop time of 0.428465 on 1 procs for 693 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.221583752 -517.221590302 -517.221590302 Force two-norm initial, final = 0.103399 1.21414e-08 Force max component initial, final = 0.0835782 8.56921e-09 Final line search alpha, max atom move = 1 8.56921e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36846 | 0.36846 | 0.36846 | 0.0 | 86.00 Neigh | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.11 Comm | 0.013497 | 0.013497 | 0.013497 | 0.0 | 3.15 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.14 Other | | 0.04528 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 4552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4552 -517.21769 -517.21769 36.099382 -57.028797 112.03937 53.287577 -517.21769 0 4600 -517.2177 -517.2177 -1.1552107 -1.6990216 -0.73051942 -1.036091 -517.2177 0 4700 -517.2177 -517.2177 -0.46165529 -0.38959086 -0.042506504 -0.95286851 -517.2177 0 4800 -517.2177 -517.2177 -0.32651897 -0.58766525 -0.11019471 -0.28169694 -517.2177 0 4867 -517.2177 -517.2177 0.18354774 0.22728151 0.086634269 0.23672742 -517.2177 0 Loop time of 0.173011 on 1 procs for 315 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 = -517.217692204 -517.217702098 -517.217702098 Force two-norm initial, final = 0.108902 0.000343223 Force max component initial, final = 0.088776 0.000187576 Final line search alpha, max atom move = 1 0.000187576 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1433 | 0.1433 | 0.1433 | 0.0 | 82.83 Neigh | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 1.02 Comm | 0.0064225 | 0.0064225 | 0.0064225 | 0.0 | 3.71 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.17 Other | | 0.02118 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4867 -517.21268 -517.21268 45.85766 -48.57276 118.48963 67.65611 -517.21268 0 4900 -517.2127 -517.2127 -0.2866437 1.8321581 -0.78024435 -1.9118449 -517.2127 0 5000 -517.2127 -517.2127 0.027426038 0.0094008973 0.0079119727 0.064965244 -517.2127 0 5100 -517.2127 -517.2127 0.00021269242 0.004330689 0.004114351 -0.0078069628 -517.2127 0 5200 -517.2127 -517.2127 -1.7855204e-05 -0.00020545952 -0.00010789733 0.00025979123 -517.2127 0 5217 -517.2127 -517.2127 3.495055e-05 0.00011521272 0.00033558952 -0.00034595059 -517.2127 0 Loop time of 0.212712 on 1 procs for 350 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.212682994 -517.212697382 -517.212697382 Force two-norm initial, final = 0.115848 5.86568e-07 Force max component initial, final = 0.0938887 2.74126e-07 Final line search alpha, max atom move = 1 2.74126e-07 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18105 | 0.18105 | 0.18105 | 0.0 | 85.12 Neigh | 0.0027142 | 0.0027142 | 0.0027142 | 0.0 | 1.28 Comm | 0.0068181 | 0.0068181 | 0.0068181 | 0.0 | 3.21 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.14 Other | | 0.02176 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 5217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5217 -517.20656 -517.20656 55.049139 -40.61888 124.56618 81.200119 -517.20656 0 5300 -517.20658 -517.20658 -1.0912078 -1.2698479 0.045322785 -2.0490985 -517.20658 0 5400 -517.20658 -517.20658 -0.2363424 -0.083237576 -0.14302151 -0.48276811 -517.20658 0 5500 -517.20658 -517.20658 0.1138075 0.20634083 0.072632576 0.062449083 -517.20658 0 5600 -517.20658 -517.20658 -0.00040586989 -0.00088259371 0.00035066043 -0.00068567637 -517.20658 0 5700 -517.20658 -517.20658 -3.871968e-05 -5.8173121e-05 -5.562508e-05 -2.3608392e-06 -517.20658 0 5800 -517.20658 -517.20658 5.8286594e-09 7.7353593e-09 -7.3342192e-09 1.7084838e-08 -517.20658 0 5900 -517.20658 -517.20658 -1.8542491e-08 -6.8896131e-09 -3.3186232e-08 -1.5551629e-08 -517.20658 0 5908 -517.20658 -517.20658 1.809242e-09 2.8137998e-08 -1.5905808e-08 -6.804464e-09 -517.20658 0 Loop time of 0.76819 on 1 procs for 691 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 = -517.206563743 -517.206583118 -517.206583118 Force two-norm initial, final = 0.123624 2.65246e-11 Force max component initial, final = 0.0987059 2.22979e-11 Final line search alpha, max atom move = 1 2.22979e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64723 | 0.64723 | 0.64723 | 0.0 | 84.25 Neigh | 0.019158 | 0.019158 | 0.019158 | 0.0 | 2.49 Comm | 0.013904 | 0.013904 | 0.013904 | 0.0 | 1.81 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.08 Other | | 0.08711 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 5908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5908 -517.19935 -517.19935 64.254324 -32.453883 130.54562 94.671238 -517.19935 0 6000 -517.19937 -517.19937 -0.090130869 -0.1939992 -0.044599264 -0.031794141 -517.19937 0 6100 -517.19937 -517.19937 0.0063961692 0.033283811 0.21861511 -0.23271041 -517.19937 0 6193 -517.19937 -517.19937 0.00038995342 -0.0024179111 -0.0014813969 0.0050691682 -517.19937 0 Loop time of 0.344304 on 1 procs for 285 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 = -517.199345802 -517.199371183 -517.199371183 Force two-norm initial, final = 0.132248 7.90725e-06 Force max component initial, final = 0.103447 4.01695e-06 Final line search alpha, max atom move = 1 4.01695e-06 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28714 | 0.28714 | 0.28714 | 0.0 | 83.40 Neigh | 0.0023479 | 0.0023479 | 0.0023479 | 0.0 | 0.68 Comm | 0.0061505 | 0.0061505 | 0.0061505 | 0.0 | 1.79 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.09 Other | | 0.04833 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 6193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6193 -517.19105 -517.19105 73.300144 -24.283125 136.34259 107.84097 -517.19105 0 6200 -517.19107 -517.19107 -9.9268344 -21.135931 2.3263185 -10.97089 -517.19107 0 6300 -517.19108 -517.19108 0.64111662 1.0936425 -0.028236658 0.85794399 -517.19108 0 6400 -517.19108 -517.19108 0.099580828 0.1359873 0.030098482 0.1326567 -517.19108 0 6500 -517.19108 -517.19108 0.065574063 0.23166725 0.067934745 -0.1028798 -517.19108 0 6600 -517.19108 -517.19108 0.0041491283 0.0070079764 -0.004134436 0.0095738446 -517.19108 0 6692 -517.19108 -517.19108 0.0002343319 0.00027595712 0.00029790469 0.00012913388 -517.19108 0 Loop time of 0.363342 on 1 procs for 499 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.191045956 -517.191078086 -517.191078086 Force two-norm initial, final = 0.14142 4.81527e-07 Force max component initial, final = 0.108044 2.36072e-07 Final line search alpha, max atom move = 1 2.36072e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30564 | 0.30564 | 0.30564 | 0.0 | 84.12 Neigh | 0.0017822 | 0.0017822 | 0.0017822 | 0.0 | 0.49 Comm | 0.0093286 | 0.0093286 | 0.0093286 | 0.0 | 2.57 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.13 Other | | 0.04603 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 6692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6692 -517.18169 -517.18169 82.024716 -16.294998 141.78526 120.58389 -517.18169 0 6700 -517.18171 -517.18171 -4.3649117 -0.89253444 -5.0740586 -7.128142 -517.18171 0 6800 -517.18173 -517.18173 -0.80325222 -1.5989586 0.63362737 -1.4444254 -517.18173 0 6900 -517.18173 -517.18173 -0.21925021 -0.43087158 -0.15211076 -0.074768282 -517.18173 0 7000 -517.18173 -517.18173 -0.001693975 0.099733065 0.0018890603 -0.10670405 -517.18173 0 7100 -517.18173 -517.18173 0.029535801 0.0081005769 0.031998026 0.048508801 -517.18173 0 7200 -517.18173 -517.18173 -6.2316387e-05 -0.00012436118 0.00086022343 -0.00092281141 -517.18173 0 7202 -517.18173 -517.18173 -5.2499395e-05 -5.7188231e-05 -5.7634392e-05 -4.2675562e-05 -517.18173 0 Loop time of 0.253518 on 1 procs for 510 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 = -517.181685379 -517.18172507 -517.18172507 Force two-norm initial, final = 0.150816 1.13701e-07 Force max component initial, final = 0.112361 4.56737e-08 Final line search alpha, max atom move = 1 4.56737e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20813 | 0.20813 | 0.20813 | 0.0 | 82.09 Neigh | 0.0043159 | 0.0043159 | 0.0043159 | 0.0 | 1.70 Comm | 0.0097444 | 0.0097444 | 0.0097444 | 0.0 | 3.84 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.04 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.17 Other | | 0.0308 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 7202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7202 -517.1713 -517.1713 85.676495 -14.449021 141.89533 129.58318 -517.1713 0 7300 -517.17135 -517.17135 -0.39573059 -0.2392432 -0.9532125 0.0052639381 -517.17135 0 7400 -517.17135 -517.17135 -0.46410974 0.3540649 -0.59859243 -1.1478017 -517.17135 0 7500 -517.17135 -517.17135 -0.18547675 0.026488381 -0.0070060135 -0.57591262 -517.17135 0 7600 -517.17135 -517.17135 0.0030905261 0.0042078682 0.0030372617 0.0020264484 -517.17135 0 7700 -517.17135 -517.17135 0.00015851624 0.00024724846 6.3007166e-05 0.00016529311 -517.17135 0 7800 -517.17135 -517.17135 3.6306882e-06 1.8225993e-06 4.0513706e-06 5.0180947e-06 -517.17135 0 7900 -517.17135 -517.17135 7.7234916e-07 9.9281839e-08 1.8741812e-06 3.435844e-07 -517.17135 0 7988 -517.17135 -517.17135 2.0669896e-08 1.4988983e-08 2.0029049e-08 2.6991656e-08 -517.17135 0 Loop time of 0.851948 on 1 procs for 786 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 = -517.17129986 -517.171345357 -517.171345357 Force two-norm initial, final = 0.155794 3.15494e-11 Force max component initial, final = 0.112453 2.13914e-11 Final line search alpha, max atom move = 1 2.13914e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70179 | 0.70179 | 0.70179 | 0.0 | 82.37 Neigh | 0.0030665 | 0.0030665 | 0.0030665 | 0.0 | 0.36 Comm | 0.016265 | 0.016265 | 0.016265 | 0.0 | 1.91 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.08 Other | | 0.13 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 7988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7988 -517.15995 -517.15995 86.607008 -15.672465 139.05292 136.44057 -517.15995 0 8000 -517.15999 -517.15999 -14.573783 -15.894364 -2.5537337 -25.273253 -517.15999 0 8100 -517.16 -517.16 2.0363537 -0.16425128 2.1241018 4.1492105 -517.16 0 8200 -517.16 -517.16 0.62213184 1.3880023 0.23549851 0.24289469 -517.16 0 8300 -517.16 -517.16 0.029488892 0.008861433 0.019334846 0.060270397 -517.16 0 8400 -517.16 -517.16 -0.041037836 -0.060367557 -0.014812548 -0.047933402 -517.16 0 8459 -517.16 -517.16 0.027117385 0.021314572 0.052669119 0.0073684633 -517.16 0 Loop time of 0.495237 on 1 procs for 471 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 = -517.159947071 -517.159997119 -517.159997119 Force two-norm initial, final = 0.15824 4.89503e-05 Force max component initial, final = 0.110205 4.17426e-05 Final line search alpha, max atom move = 1 4.17426e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40287 | 0.40287 | 0.40287 | 0.0 | 81.35 Neigh | 0.0032742 | 0.0032742 | 0.0032742 | 0.0 | 0.66 Comm | 0.022494 | 0.022494 | 0.022494 | 0.0 | 4.54 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.10 Other | | 0.06602 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 8459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8459 -517.14769 -517.14769 87.664524 -16.374434 136.2308 143.13721 -517.14769 0 8500 -517.14774 -517.14774 11.528469 6.2674634 15.193977 13.123967 -517.14774 0 8600 -517.14774 -517.14774 0.031131161 -0.20956313 0.08460589 0.21835072 -517.14774 0 8700 -517.14774 -517.14774 -0.002983409 -0.016970315 0.011714723 -0.0036946346 -517.14774 0 8800 -517.14774 -517.14774 -2.3959655e-05 -0.00021448779 0.00021814335 -7.5534528e-05 -517.14774 0 8900 -517.14774 -517.14774 -1.2792777e-07 -6.696819e-08 -1.4602164e-07 -1.7079347e-07 -517.14774 0 8909 -517.14774 -517.14774 -5.3236848e-08 -1.4780452e-07 -1.9633001e-08 7.726983e-09 -517.14774 0 Loop time of 0.227352 on 1 procs for 450 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 = -517.147689411 -517.147744413 -517.147744413 Force two-norm initial, final = 0.160768 1.19884e-10 Force max component initial, final = 0.113447 1.17155e-10 Final line search alpha, max atom move = 1 1.17155e-10 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1828 | 0.1828 | 0.1828 | 0.0 | 80.40 Neigh | 0.0048585 | 0.0048585 | 0.0048585 | 0.0 | 2.14 Comm | 0.0094235 | 0.0094235 | 0.0094235 | 0.0 | 4.14 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.04 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.17 Other | | 0.02978 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 8909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8909 -517.13459 -517.13459 88.775122 -16.608 133.27636 149.65701 -517.13459 0 9000 -517.13465 -517.13465 -4.0424278 -2.5543142 -4.6585571 -4.9144121 -517.13465 0 9100 -517.13465 -517.13465 0.0052054935 -0.04388744 0.081473444 -0.021969523 -517.13465 0 9200 -517.13465 -517.13465 0.00077778409 0.0033595886 -6.8054287e-05 -0.000958182 -517.13465 0 9300 -517.13465 -517.13465 -2.9358434e-05 -2.6939276e-05 -3.0368983e-05 -3.0767041e-05 -517.13465 0 9314 -517.13465 -517.13465 -1.8638688e-05 -5.8202553e-05 -3.781211e-05 4.00986e-05 -517.13465 0 Loop time of 0.206732 on 1 procs for 405 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 = -517.134592718 -517.134652725 -517.134652725 Force two-norm initial, final = 0.16327 6.3771e-08 Force max component initial, final = 0.11862 4.61353e-08 Final line search alpha, max atom move = 1 4.61353e-08 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16284 | 0.16284 | 0.16284 | 0.0 | 78.77 Neigh | 0.0073538 | 0.0073538 | 0.0073538 | 0.0 | 3.56 Comm | 0.0088346 | 0.0088346 | 0.0088346 | 0.0 | 4.27 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.19 Other | | 0.02725 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 9314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9314 -517.12072 -517.12072 90.027455 -16.301074 130.35288 156.03056 -517.12072 0 9400 -517.12079 -517.12079 -3.1292646 0.87408111 -4.8157033 -5.4461717 -517.12079 0 9500 -517.12079 -517.12079 -0.0095346136 -0.021923948 0.0056872785 -0.012367172 -517.12079 0 9600 -517.12079 -517.12079 0.00011969992 0.00010095171 1.2629661e-05 0.00024551839 -517.12079 0 9700 -517.12079 -517.12079 -1.8898724e-06 -2.2147612e-06 -2.1397714e-06 -1.3150845e-06 -517.12079 0 9800 -517.12079 -517.12079 3.4288417e-08 1.0010427e-08 4.9223897e-08 4.3630926e-08 -517.12079 0 9868 -517.12079 -517.12079 1.1635115e-09 -1.0833553e-09 -1.1833348e-09 5.7572245e-09 -517.12079 0 Loop time of 0.267218 on 1 procs for 554 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 = -517.12072399 -517.120789233 -517.120789233 Force two-norm initial, final = 0.165834 5.3909e-12 Force max component initial, final = 0.123677 4.56348e-12 Final line search alpha, max atom move = 1 4.56348e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21535 | 0.21535 | 0.21535 | 0.0 | 80.59 Neigh | 0.0050437 | 0.0050437 | 0.0050437 | 0.0 | 1.89 Comm | 0.011083 | 0.011083 | 0.011083 | 0.0 | 4.15 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.19 Other | | 0.03516 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 9868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9868 -517.10615 -517.10615 91.401728 -15.465657 127.41328 162.25756 -517.10615 0 9900 -517.10622 -517.10622 0.60462173 2.2798406 0.86848728 -1.3344626 -517.10622 0 10000 -517.10622 -517.10622 0.011564066 -0.13913349 0.14434914 0.02947655 -517.10622 0 10100 -517.10622 -517.10622 -0.00078916689 -0.004163485 0.0080879873 -0.0062920029 -517.10622 0 10200 -517.10622 -517.10622 0.0014155006 0.00041915246 0.00095586332 0.0028714859 -517.10622 0 10251 -517.10622 -517.10622 5.6473792e-05 -3.938629e-05 -5.4121472e-05 0.00026292914 -517.10622 0 Loop time of 0.184102 on 1 procs for 383 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 = -517.106152019 -517.10622271 -517.10622271 Force two-norm initial, final = 0.168424 3.53044e-07 Force max component initial, final = 0.128619 2.08421e-07 Final line search alpha, max atom move = 1 2.08421e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14773 | 0.14773 | 0.14773 | 0.0 | 80.25 Neigh | 0.0044603 | 0.0044603 | 0.0044603 | 0.0 | 2.42 Comm | 0.0075583 | 0.0075583 | 0.0075583 | 0.0 | 4.11 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.04 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.16 Other | | 0.02397 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9411 Ave neighs/atom = 81.1293 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 : 10251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10251 -517.09095 -517.09095 92.905325 -14.093394 124.46301 168.34636 -517.09095 0 10300 -517.09102 -517.09102 1.4005861 0.4952384 1.6281512 2.0783686 -517.09102 0 10400 -517.09102 -517.09102 -0.2977443 -0.42046885 0.060635628 -0.53339968 -517.09102 0 10500 -517.09102 -517.09102 0.13724108 0.11087037 0.15690465 0.14394821 -517.09102 0 10600 -517.09102 -517.09102 0.026059953 0.050103971 -0.060083418 0.088159305 -517.09102 0 10653 -517.09102 -517.09102 0.0073220327 0.0041192025 0.010136671 0.0077102251 -517.09102 0 Loop time of 0.281491 on 1 procs for 402 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.090947134 -517.091023498 -517.091023498 Force two-norm initial, final = 0.171041 1.23179e-05 Force max component initial, final = 0.133452 8.03568e-06 Final line search alpha, max atom move = 1 8.03568e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22582 | 0.22582 | 0.22582 | 0.0 | 80.22 Neigh | 0.0057113 | 0.0057113 | 0.0057113 | 0.0 | 2.03 Comm | 0.0082402 | 0.0082402 | 0.0082402 | 0.0 | 2.93 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.03 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.13 Other | | 0.04127 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 10653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10653 -517.07518 -517.07518 94.55287 -12.171521 121.5182 174.31193 -517.07518 0 10700 -517.07526 -517.07526 -4.2133349 -0.50755928 -2.7675279 -9.3649174 -517.07526 0 10800 -517.07526 -517.07526 0.075834133 0.061954921 0.02243681 0.14311067 -517.07526 0 10900 -517.07526 -517.07526 -0.00060705075 -0.0030321663 -0.0028410534 0.0040520675 -517.07526 0 11000 -517.07526 -517.07526 0.0013787195 0.0013278915 0.0016735899 0.001134677 -517.07526 0 11100 -517.07526 -517.07526 5.81507e-07 5.9538042e-08 8.2996392e-07 8.5501904e-07 -517.07526 0 11200 -517.07526 -517.07526 -7.1813645e-09 -5.3791565e-09 -1.5091542e-08 -1.0733946e-09 -517.07526 0 11246 -517.07526 -517.07526 2.2538709e-08 2.1526009e-08 2.2494167e-08 2.3595952e-08 -517.07526 0 Loop time of 0.607542 on 1 procs for 593 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 = -517.075181237 -517.0752635 -517.0752635 Force two-norm initial, final = 0.1737 3.34761e-11 Force max component initial, final = 0.138187 1.8706e-11 Final line search alpha, max atom move = 1 1.8706e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48747 | 0.48747 | 0.48747 | 0.0 | 80.24 Neigh | 0.022659 | 0.022659 | 0.022659 | 0.0 | 3.73 Comm | 0.024823 | 0.024823 | 0.024823 | 0.0 | 4.09 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.10 Other | | 0.07189 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 11246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11246 -517.05893 -517.05893 96.330193 -9.7047371 118.55418 180.14114 -517.05893 0 11300 -517.05901 -517.05901 2.7028537 6.254986 9.7850575 -7.9314824 -517.05901 0 11400 -517.05902 -517.05902 -0.16383244 -0.24519414 -0.14632039 -0.09998279 -517.05902 0 11500 -517.05902 -517.05902 0.27254289 0.31105274 0.13804999 0.36852594 -517.05902 0 11536 -517.05902 -517.05902 0.0084920372 -0.013750178 0.0385757 0.00065058955 -517.05902 0 Loop time of 0.208512 on 1 procs for 290 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 = -517.058927723 -517.059016171 -517.059016171 Force two-norm initial, final = 0.176383 5.29457e-05 Force max component initial, final = 0.142816 3.05835e-05 Final line search alpha, max atom move = 1 3.05835e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15256 | 0.15256 | 0.15256 | 0.0 | 73.17 Neigh | 0.0066614 | 0.0066614 | 0.0066614 | 0.0 | 3.19 Comm | 0.0060961 | 0.0060961 | 0.0060961 | 0.0 | 2.92 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.13 Other | | 0.04288 | | | 20.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 11536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11536 -517.04226 -517.04226 98.275255 -6.6851209 115.6462 185.86468 -517.04226 0 11600 -517.04235 -517.04235 -1.1045044 -0.46287204 -1.2468042 -1.603837 -517.04235 0 11700 -517.04236 -517.04236 -0.1341481 0.45946854 -0.66141046 -0.2005024 -517.04236 0 11800 -517.04236 -517.04236 -0.028899196 0.20686621 -0.22441342 -0.06915038 -517.04236 0 11900 -517.04236 -517.04236 -0.0038750673 0.0034304322 -0.013018127 -0.0020375065 -517.04236 0 12000 -517.04236 -517.04236 0.012134924 0.0048024998 0.012347803 0.019254471 -517.04236 0 12100 -517.04236 -517.04236 -0.012581773 -0.014408842 -0.014492822 -0.0088436566 -517.04236 0 12200 -517.04236 -517.04236 -0.0066738268 -0.01219322 -0.00764703 -0.00018123076 -517.04236 0 12300 -517.04236 -517.04236 -5.9375793e-05 0.0015100064 -0.00051707359 -0.0011710602 -517.04236 0 12400 -517.04236 -517.04236 -1.4907314e-06 2.0708526e-06 -4.4946349e-06 -2.0484119e-06 -517.04236 0 12500 -517.04236 -517.04236 -3.1540107e-08 5.4772461e-08 -1.1741563e-07 -3.1977154e-08 -517.04236 0 12568 -517.04236 -517.04236 3.9156088e-10 1.9840665e-09 2.3166814e-09 -3.1260653e-09 -517.04236 0 Loop time of 0.713147 on 1 procs for 1032 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.042261743 -517.042356541 -517.042356541 Force two-norm initial, final = 0.179146 9.23113e-12 Force max component initial, final = 0.147361 2.47848e-12 Final line search alpha, max atom move = 1 2.47848e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61954 | 0.61954 | 0.61954 | 0.0 | 86.87 Neigh | 0.0045915 | 0.0045915 | 0.0045915 | 0.0 | 0.64 Comm | 0.020712 | 0.020712 | 0.020712 | 0.0 | 2.90 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.12 Other | | 0.06727 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 12568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12568 -517.02526 -517.02526 100.36362 -3.0704204 112.6745 191.48678 -517.02526 0 12600 -517.02535 -517.02535 19.643673 5.0766441 31.986781 21.867595 -517.02535 0 12700 -517.02536 -517.02536 0.19585484 -0.0071460187 -0.078102743 0.67281329 -517.02536 0 12800 -517.02536 -517.02536 0.071880848 0.025591894 0.12661088 0.063439769 -517.02536 0 12900 -517.02536 -517.02536 0.039702264 0.062174255 0.025321759 0.031610779 -517.02536 0 13000 -517.02536 -517.02536 0.010162756 0.021411488 0.00046945367 0.0086073255 -517.02536 0 13100 -517.02536 -517.02536 5.8290955e-05 3.5026837e-05 6.9410143e-05 7.0435884e-05 -517.02536 0 13200 -517.02536 -517.02536 1.173488e-06 -5.9399405e-07 1.1702565e-06 2.9442014e-06 -517.02536 0 13257 -517.02536 -517.02536 -5.1152569e-08 3.3938446e-07 -3.6173761e-07 -1.3110455e-07 -517.02536 0 Loop time of 0.651433 on 1 procs for 689 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 = -517.025259528 -517.025361212 -517.025361212 Force two-norm initial, final = 0.18195 4.35595e-10 Force max component initial, final = 0.151826 2.86824e-10 Final line search alpha, max atom move = 1 2.86824e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55861 | 0.55861 | 0.55861 | 0.0 | 85.75 Neigh | 0.0046129 | 0.0046129 | 0.0046129 | 0.0 | 0.71 Comm | 0.013185 | 0.013185 | 0.013185 | 0.0 | 2.02 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.09 Other | | 0.07435 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 13257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13257 -517.008 -517.008 102.62849 1.1087905 109.76154 197.01515 -517.008 0 13300 -517.0081 -517.0081 0.29198105 -8.9100327 10.962874 -1.1768978 -517.0081 0 13400 -517.00811 -517.00811 0.49772174 -0.41800848 -0.084981742 1.9961555 -517.00811 0 13500 -517.00811 -517.00811 -0.098961552 -0.11010915 -0.0079258209 -0.17884968 -517.00811 0 13556 -517.00811 -517.00811 -0.056577774 -0.13603482 -0.0039556426 -0.029742859 -517.00811 0 Loop time of 0.28861 on 1 procs for 299 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 = -517.007999608 -517.008108413 -517.008108413 Force two-norm initial, final = 0.184864 0.000122809 Force max component initial, final = 0.156218 0.000107873 Final line search alpha, max atom move = 1 0.000107873 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22931 | 0.22931 | 0.22931 | 0.0 | 79.45 Neigh | 0.0056915 | 0.0056915 | 0.0056915 | 0.0 | 1.97 Comm | 0.0061734 | 0.0061734 | 0.0061734 | 0.0 | 2.14 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.09 Other | | 0.04712 | | | 16.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 13556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13556 -516.99056 -516.99056 105.01341 5.7379551 106.87159 202.4307 -516.99056 0 13600 -516.99067 -516.99067 -1.2056988 1.3299899 -5.2007253 0.25363895 -516.99067 0 13700 -516.99068 -516.99068 -0.17817818 1.1995753 -2.4933883 0.75927841 -516.99068 0 13800 -516.99068 -516.99068 0.2439928 0.14288874 0.41510998 0.17397967 -516.99068 0 13900 -516.99068 -516.99068 0.0079934536 0.01748424 -0.20036818 0.2068643 -516.99068 0 14000 -516.99068 -516.99068 -0.00012056492 -0.0019942197 0.00046862116 0.0011639038 -516.99068 0 14100 -516.99068 -516.99068 9.0052863e-06 -5.7354695e-05 2.4415425e-05 5.9955129e-05 -516.99068 0 14200 -516.99068 -516.99068 2.8394718e-08 -1.723346e-08 -1.816001e-08 1.2057762e-07 -516.99068 0 14220 -516.99068 -516.99068 -9.8661963e-10 -1.2270264e-08 -3.2243959e-08 4.1554364e-08 -516.99068 0 Loop time of 0.452235 on 1 procs for 664 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.990561793 -516.990678057 -516.990678057 Force two-norm initial, final = 0.18787 4.60754e-11 Force max component initial, final = 0.160522 3.29517e-11 Final line search alpha, max atom move = 1 3.29517e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31957 | 0.31957 | 0.31957 | 0.0 | 70.66 Neigh | 0.035057 | 0.035057 | 0.035057 | 0.0 | 7.75 Comm | 0.037838 | 0.037838 | 0.037838 | 0.0 | 8.37 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.13 Other | | 0.05906 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 14220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14220 -516.97303 -516.97303 107.6968 11.231685 104.02328 207.83544 -516.97303 0 14300 -516.97315 -516.97315 -1.1825609 2.2183677 -1.9226431 -3.8434073 -516.97315 0 14400 -516.97315 -516.97315 -0.53896195 -0.17613088 -0.29725131 -1.1435037 -516.97315 0 14500 -516.97315 -516.97315 -0.14608689 -0.085486802 -0.30464891 -0.04812497 -516.97315 0 14600 -516.97315 -516.97315 -0.0086859958 -0.0090344867 -0.014161549 -0.0028619518 -516.97315 0 14700 -516.97315 -516.97315 0.00024043987 -0.00010679585 0.0006614777 0.00016663775 -516.97315 0 14799 -516.97315 -516.97315 -4.402294e-06 -1.3543395e-05 -7.1667307e-06 7.5032434e-06 -516.97315 0 Loop time of 0.412342 on 1 procs for 579 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.973027484 -516.973151773 -516.973151773 Force two-norm initial, final = 0.191072 1.44927e-08 Force max component initial, final = 0.164817 1.07409e-08 Final line search alpha, max atom move = 1 1.07409e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32598 | 0.32598 | 0.32598 | 0.0 | 79.06 Neigh | 0.0054965 | 0.0054965 | 0.0054965 | 0.0 | 1.33 Comm | 0.027939 | 0.027939 | 0.027939 | 0.0 | 6.78 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.13 Other | | 0.05232 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 14799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14799 -516.95548 -516.95548 110.54356 17.237578 101.21237 213.18074 -516.95548 0 14800 -516.95549 -516.95549 -41.485927 -79.514661 -39.02642 -5.9167016 -516.95549 0 14900 -516.95561 -516.95561 0.29843601 0.12372562 -0.22151414 0.99309655 -516.95561 0 15000 -516.95561 -516.95561 -0.55867332 -0.27721995 -0.92668439 -0.47211562 -516.95561 0 15021 -516.95561 -516.95561 -0.12662015 -0.12039602 -0.12441469 -0.13504975 -516.95561 0 Loop time of 0.225598 on 1 procs for 222 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 = -516.955480272 -516.955613036 -516.955613036 Force two-norm initial, final = 0.194451 0.00018753 Force max component initial, final = 0.169067 0.000107105 Final line search alpha, max atom move = 1 0.000107105 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15623 | 0.15623 | 0.15623 | 0.0 | 69.25 Neigh | 0.021959 | 0.021959 | 0.021959 | 0.0 | 9.73 Comm | 0.0048616 | 0.0048616 | 0.0048616 | 0.0 | 2.15 Output | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.02 Modify | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.09 Other | | 0.04229 | | | 18.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 15021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15021 -516.938 -516.938 114.11407 24.885323 98.325206 219.13169 -516.938 0 15100 -516.93814 -516.93814 -2.8392905 -3.8486192 -1.8467931 -2.8224592 -516.93814 0 15200 -516.93815 -516.93815 -0.012485272 -0.043271253 0.057678524 -0.051863089 -516.93815 0 15300 -516.93815 -516.93815 0.0029471703 0.023876325 0.014767736 -0.02980255 -516.93815 0 15319 -516.93815 -516.93815 0.0019601927 0.0081049126 0.0085721275 -0.010796462 -516.93815 0 Loop time of 0.33756 on 1 procs for 298 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 = -516.938003744 -516.938146364 -516.938146364 Force two-norm initial, final = 0.198592 1.29889e-05 Force max component initial, final = 0.173798 8.56298e-06 Final line search alpha, max atom move = 1 8.56298e-06 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2574 | 0.2574 | 0.2574 | 0.0 | 76.25 Neigh | 0.0083508 | 0.0083508 | 0.0083508 | 0.0 | 2.47 Comm | 0.0073779 | 0.0073779 | 0.0073779 | 0.0 | 2.19 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.09 Other | | 0.06408 | | | 18.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 15319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15319 -516.92068 -516.92068 118.59645 34.170208 95.749906 225.86923 -516.92068 0 15400 -516.92083 -516.92083 -1.547313 -1.1636624 -1.6961464 -1.7821301 -516.92083 0 15500 -516.92083 -516.92083 1.244583 -0.20970794 2.9146224 1.0288345 -516.92083 0 15600 -516.92083 -516.92083 -0.25671247 -0.081561453 -0.30031517 -0.38826079 -516.92083 0 15700 -516.92083 -516.92083 -0.00028436338 -0.0043839657 0.014409127 -0.010878252 -516.92083 0 15724 -516.92083 -516.92083 0.007882937 0.0065926368 0.0084856497 0.0085705246 -516.92083 0 Loop time of 0.287576 on 1 procs for 405 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 = -516.920680488 -516.920834773 -516.920834773 Force two-norm initial, final = 0.203832 1.22854e-05 Force max component initial, final = 0.179154 6.79801e-06 Final line search alpha, max atom move = 1 6.79801e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20244 | 0.20244 | 0.20244 | 0.0 | 70.40 Neigh | 0.026548 | 0.026548 | 0.026548 | 0.0 | 9.23 Comm | 0.020795 | 0.020795 | 0.020795 | 0.0 | 7.23 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.10 Other | | 0.03741 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 15724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15724 -516.9036 -516.9036 123.14659 43.871359 93.106511 232.46191 -516.9036 0 15800 -516.90376 -516.90376 2.0352515 1.3256324 2.8771425 1.9029797 -516.90376 0 15900 -516.90376 -516.90376 -0.042665665 -0.081260495 0.084945509 -0.13168201 -516.90376 0 16000 -516.90376 -516.90376 -0.002514799 0.013166373 0.007167512 -0.027878282 -516.90376 0 16100 -516.90376 -516.90376 -0.005586908 -0.016701738 -0.01154653 0.011487545 -516.90376 0 16115 -516.90376 -516.90376 0.0007305658 -0.0012417212 0.0042594361 -0.00082601748 -516.90376 0 Loop time of 0.226739 on 1 procs for 391 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.903596437 -516.903763131 -516.903763131 Force two-norm initial, final = 0.209307 4.03964e-06 Force max component initial, final = 0.184396 3.37896e-06 Final line search alpha, max atom move = 1 3.37896e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18144 | 0.18144 | 0.18144 | 0.0 | 80.02 Neigh | 0.007241 | 0.007241 | 0.007241 | 0.0 | 3.19 Comm | 0.0089877 | 0.0089877 | 0.0089877 | 0.0 | 3.96 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.17 Other | | 0.02862 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9403 ave 9403 max 9403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9403 Ave neighs/atom = 81.0603 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 : 16115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16115 -516.88684 -516.88684 127.88623 54.122863 90.533684 239.00215 -516.88684 0 16200 -516.88702 -516.88702 -8.6935805 -24.30306 -11.464237 9.6865552 -516.88702 0 16300 -516.88702 -516.88702 -0.02029239 0.3095554 -0.47562624 0.10519367 -516.88702 0 16400 -516.88702 -516.88702 0.09429354 0.026701472 0.15396131 0.10221784 -516.88702 0 16500 -516.88702 -516.88702 0.068921418 0.075867401 0.06710498 0.063791875 -516.88702 0 16600 -516.88702 -516.88702 -0.00026586237 0.00048115689 -0.00061433183 -0.00066441217 -516.88702 0 16634 -516.88702 -516.88702 9.0421105e-06 -9.6174375e-06 8.9825692e-06 2.77612e-05 -516.88702 0 Loop time of 0.506244 on 1 procs for 519 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 = -516.886839244 -516.88701944 -516.88701944 Force two-norm initial, final = 0.215154 3.80162e-08 Force max component initial, final = 0.189599 2.20232e-08 Final line search alpha, max atom move = 1 2.20232e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4126 | 0.4126 | 0.4126 | 0.0 | 81.50 Neigh | 0.0098045 | 0.0098045 | 0.0098045 | 0.0 | 1.94 Comm | 0.026803 | 0.026803 | 0.026803 | 0.0 | 5.29 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.08 Other | | 0.05654 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 16634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16634 -516.8705 -516.8705 132.84811 64.953728 88.046401 245.54421 -516.8705 0 16700 -516.87069 -516.87069 -3.0165976 -3.0719865 -3.7117654 -2.266041 -516.87069 0 16800 -516.8707 -516.8707 -0.83006245 -0.066840771 -1.7638988 -0.65944775 -516.8707 0 16900 -516.8707 -516.8707 -0.06563717 0.41747671 -0.18055633 -0.43383189 -516.8707 0 17000 -516.8707 -516.8707 -0.037923947 -0.043531437 -0.040221749 -0.030018656 -516.8707 0 17100 -516.8707 -516.8707 -0.00029969145 -0.00048198882 -0.001014685 0.00059759945 -516.8707 0 17200 -516.8707 -516.8707 -1.1603538e-05 -1.8329374e-05 -8.4772218e-06 -8.0040183e-06 -516.8707 0 17300 -516.8707 -516.8707 -3.4526635e-07 -4.550489e-07 -3.5833514e-07 -2.22415e-07 -516.8707 0 17345 -516.8707 -516.8707 -5.3453441e-08 -5.9619221e-08 -8.1407108e-09 -9.2600392e-08 -516.8707 0 Loop time of 0.691341 on 1 procs for 711 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.870500285 -516.870695148 -516.870695148 Force two-norm initial, final = 0.221434 8.7909e-11 Force max component initial, final = 0.194805 7.34668e-11 Final line search alpha, max atom move = 1 7.34668e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52075 | 0.52075 | 0.52075 | 0.0 | 75.32 Neigh | 0.025649 | 0.025649 | 0.025649 | 0.0 | 3.71 Comm | 0.042042 | 0.042042 | 0.042042 | 0.0 | 6.08 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.09 Other | | 0.1022 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 17345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17345 -516.85467 -516.85467 138.04088 76.367981 85.660448 252.09422 -516.85467 0 17400 -516.85488 -516.85488 -3.461028 -9.4893999 -2.5171967 1.6235127 -516.85488 0 17500 -516.85489 -516.85489 -1.2213006 -2.8489226 -1.1839329 0.3689538 -516.85489 0 17600 -516.85489 -516.85489 -0.2167081 -0.36897261 0.037192676 -0.31834436 -516.85489 0 17700 -516.85489 -516.85489 0.0045916586 0.02256891 -0.022380973 0.013587039 -516.85489 0 17800 -516.85489 -516.85489 0.027679247 0.028226737 0.021088184 0.033722819 -516.85489 0 17900 -516.85489 -516.85489 -0.005997236 0.0055380226 -0.061578719 0.038048988 -516.85489 0 18000 -516.85489 -516.85489 -0.00060406454 -0.012411577 0.010163409 0.00043597431 -516.85489 0 18100 -516.85489 -516.85489 -0.00037733686 -0.00045644964 0.0014379767 -0.0021135376 -516.85489 0 18200 -516.85489 -516.85489 -2.5356768e-08 -2.4595555e-08 -3.2426694e-08 -1.9048054e-08 -516.85489 0 18300 -516.85489 -516.85489 -5.1532467e-09 -8.0949584e-09 -7.019298e-09 -3.4548367e-10 -516.85489 0 Loop time of 0.641498 on 1 procs for 955 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.854674613 -516.854885536 -516.854885536 Force two-norm initial, final = 0.228174 1.10745e-11 Force max component initial, final = 0.200019 6.42322e-12 Final line search alpha, max atom move = 1 6.42322e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50478 | 0.50478 | 0.50478 | 0.0 | 78.69 Neigh | 0.014014 | 0.014014 | 0.014014 | 0.0 | 2.18 Comm | 0.020444 | 0.020444 | 0.020444 | 0.0 | 3.19 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.14 Other | | 0.1012 | | | 15.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 Neighbor list builds = 55 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 : 18300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18300 -516.83946 -516.83946 143.47953 88.38312 83.384159 258.67132 -516.83946 0 18400 -516.83969 -516.83969 -7.4305014 -14.183745 2.424268 -10.532027 -516.83969 0 18500 -516.83969 -516.83969 0.74781292 0.6540086 1.1527061 0.43672406 -516.83969 0 18600 -516.83969 -516.83969 0.41649365 0.14641161 0.35277796 0.75029138 -516.83969 0 18700 -516.83969 -516.83969 -0.045871039 -0.065724791 -0.13523268 0.063344351 -516.83969 0 18794 -516.83969 -516.83969 0.017893684 0.059174498 -0.02872362 0.023230173 -516.83969 0 Loop time of 0.510906 on 1 procs for 494 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 = -516.839461581 -516.839690196 -516.839690196 Force two-norm initial, final = 0.235407 5.68946e-05 Force max component initial, final = 0.205256 4.69584e-05 Final line search alpha, max atom move = 1 4.69584e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43234 | 0.43234 | 0.43234 | 0.0 | 84.62 Neigh | 0.034221 | 0.034221 | 0.034221 | 0.0 | 6.70 Comm | 0.011246 | 0.011246 | 0.011246 | 0.0 | 2.20 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.08 Other | | 0.0326 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 18794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18794 -516.82497 -516.82497 149.19939 101.07697 81.202615 265.31857 -516.82497 0 18800 -516.82512 -516.82512 -14.065888 -33.918421 -51.981891 43.702649 -516.82512 0 18900 -516.82521 -516.82521 1.0155342 -0.29864577 -0.01581684 3.3610651 -516.82521 0 19000 -516.82521 -516.82521 0.54718183 0.77445733 0.1885997 0.67848845 -516.82521 0 19100 -516.82521 -516.82521 0.51915685 1.1386417 0.67757228 -0.2587434 -516.82521 0 19200 -516.82521 -516.82521 0.038680867 0.18299663 -0.0828949 0.015940874 -516.82521 0 19233 -516.82521 -516.82521 -0.011506241 -0.01522128 -0.04193086 0.022633416 -516.82521 0 Loop time of 0.238265 on 1 procs for 439 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.824965407 -516.825213634 -516.825213634 Force two-norm initial, final = 0.243193 5.29119e-05 Force max component initial, final = 0.210552 3.32792e-05 Final line search alpha, max atom move = 1 3.32792e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18151 | 0.18151 | 0.18151 | 0.0 | 76.18 Neigh | 0.007489 | 0.007489 | 0.007489 | 0.0 | 3.14 Comm | 0.0086772 | 0.0086772 | 0.0086772 | 0.0 | 3.64 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.15 Other | | 0.04015 | | | 16.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 19233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19233 -516.8113 -516.8113 155.15487 114.27772 79.175195 272.0117 -516.8113 0 19300 -516.81155 -516.81155 5.0884269 6.8068546 0.73308753 7.7253387 -516.81155 0 19400 -516.81157 -516.81157 -0.29571981 -0.70657872 -0.13433714 -0.046243571 -516.81157 0 19500 -516.81157 -516.81157 -0.89825456 -1.2601881 -0.25194915 -1.1826264 -516.81157 0 19600 -516.81157 -516.81157 0.11684494 0.10435027 0.097065122 0.14911941 -516.81157 0 19700 -516.81157 -516.81157 -0.0024463127 -0.00069348997 -0.025612705 0.018967257 -516.81157 0 19800 -516.81157 -516.81157 0.00085244653 0.0017129826 0.00051066796 0.00033368899 -516.81157 0 19884 -516.81157 -516.81157 4.2966432e-06 -4.0171931e-07 4.0303544e-05 -2.7011896e-05 -516.81157 0 Loop time of 0.675052 on 1 procs for 651 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 = -516.811295792 -516.811566041 -516.811566041 Force two-norm initial, final = 0.251494 4.40519e-08 Force max component initial, final = 0.215886 3.19914e-08 Final line search alpha, max atom move = 1 3.19914e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57711 | 0.57711 | 0.57711 | 0.0 | 85.49 Neigh | 0.014604 | 0.014604 | 0.014604 | 0.0 | 2.16 Comm | 0.014294 | 0.014294 | 0.014294 | 0.0 | 2.12 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.08 Other | | 0.06837 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 19884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19884 -516.79857 -516.79857 161.45627 128.23492 77.359153 278.77475 -516.79857 0 19900 -516.7988 -516.7988 4.9363991 8.9544838 7.7988072 -1.9440936 -516.7988 0 20000 -516.79886 -516.79886 0.5187234 -2.3442073 -0.095572716 3.9959502 -516.79886 0 20100 -516.79886 -516.79886 0.006486562 0.048688638 -0.22574283 0.19651388 -516.79886 0 20200 -516.79886 -516.79886 -0.072807072 -0.10724809 -0.065122498 -0.046050625 -516.79886 0 20300 -516.79886 -516.79886 0.00027406862 -0.00011666342 0.00031822226 0.00062064704 -516.79886 0 20400 -516.79886 -516.79886 1.0774725e-07 1.1604207e-07 1.0250399e-07 1.0469568e-07 -516.79886 0 20450 -516.79886 -516.79886 -1.2536393e-08 -4.0091265e-08 -1.3234443e-09 3.8055291e-09 -516.79886 0 Loop time of 0.5891 on 1 procs for 566 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 = -516.798569315 -516.79886428 -516.79886428 Force two-norm initial, final = 0.260426 3.39719e-11 Force max component initial, final = 0.221279 3.1825e-11 Final line search alpha, max atom move = 1 3.1825e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41442 | 0.41442 | 0.41442 | 0.0 | 70.35 Neigh | 0.026509 | 0.026509 | 0.026509 | 0.0 | 4.50 Comm | 0.052476 | 0.052476 | 0.052476 | 0.0 | 8.91 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.01633 | 0.01633 | 0.01633 | 0.0 | 2.77 Other | | 0.07926 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 20450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20450 -516.78691 -516.78691 168.07723 142.87308 75.676743 285.68186 -516.78691 0 20500 -516.78722 -516.78722 20.013994 -5.0465833 27.046754 38.041813 -516.78722 0 20600 -516.78723 -516.78723 -0.21123286 -0.30064432 -0.14059247 -0.19246178 -516.78723 0 20700 -516.78723 -516.78723 0.11703181 0.23188392 -0.11158798 0.23079949 -516.78723 0 20800 -516.78723 -516.78723 0.0040165152 -0.0064320296 0.015074723 0.0034068526 -516.78723 0 20900 -516.78723 -516.78723 1.2098715e-05 8.8725141e-06 1.2948702e-05 1.447493e-05 -516.78723 0 21000 -516.78723 -516.78723 -1.3838094e-08 2.3852893e-08 2.4267675e-08 -8.9634851e-08 -516.78723 0 21004 -516.78723 -516.78723 3.2990143e-07 1.4977311e-07 1.1744851e-07 7.2248266e-07 -516.78723 0 Loop time of 0.566782 on 1 procs for 554 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 = -516.78690997 -516.787233191 -516.787233191 Force two-norm initial, final = 0.270006 5.95436e-10 Force max component initial, final = 0.226789 5.73569e-10 Final line search alpha, max atom move = 1 5.73569e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44933 | 0.44933 | 0.44933 | 0.0 | 79.28 Neigh | 0.027112 | 0.027112 | 0.027112 | 0.0 | 4.78 Comm | 0.037359 | 0.037359 | 0.037359 | 0.0 | 6.59 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.09 Other | | 0.05236 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 21004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21004 -516.77645 -516.77645 172.9889 155.41165 74.193095 289.36194 -516.77645 0 21100 -516.77678 -516.77678 9.5991091 -1.1943971 9.5028489 20.488876 -516.77678 0 21200 -516.77679 -516.77679 -0.39325268 0.7360981 -2.4873773 0.57152111 -516.77679 0 21300 -516.77679 -516.77679 0.0097925183 -0.0097741571 0.012816775 0.026334937 -516.77679 0 21352 -516.77679 -516.77679 0.0084041532 0.015297599 -0.0046633516 0.014578212 -516.77679 0 Loop time of 0.371794 on 1 procs for 348 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 = -516.776447575 -516.776787252 -516.776787252 Force two-norm initial, final = 0.276821 2.83877e-05 Force max component initial, final = 0.229741 1.21466e-05 Final line search alpha, max atom move = 1 1.21466e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30684 | 0.30684 | 0.30684 | 0.0 | 82.53 Neigh | 0.012708 | 0.012708 | 0.012708 | 0.0 | 3.42 Comm | 0.0079682 | 0.0079682 | 0.0079682 | 0.0 | 2.14 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.012517 | 0.012517 | 0.012517 | 0.0 | 3.37 Other | | 0.0317 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 21352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21352 -516.76719 -516.76719 168.14038 154.62181 72.87732 276.92202 -516.76719 0 21400 -516.76749 -516.76749 4.0241702 0.98405423 17.999283 -6.9108266 -516.76749 0 21500 -516.76751 -516.76751 0.47252483 0.78532018 0.61248871 0.019765599 -516.76751 0 21600 -516.76751 -516.76751 0.32806091 0.43325228 0.030225913 0.52070454 -516.76751 0 21700 -516.76751 -516.76751 0.065107169 0.0091680218 0.088020882 0.098132604 -516.76751 0 21784 -516.76751 -516.76751 0.0026318721 0.018093261 -0.002872097 -0.0073255477 -516.76751 0 Loop time of 0.455002 on 1 procs for 432 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.767192934 -516.767505597 -516.767505597 Force two-norm initial, final = 0.267382 1.78651e-05 Force max component initial, final = 0.219895 1.43684e-05 Final line search alpha, max atom move = 1 1.43684e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36904 | 0.36904 | 0.36904 | 0.0 | 81.11 Neigh | 0.011061 | 0.011061 | 0.011061 | 0.0 | 2.43 Comm | 0.021649 | 0.021649 | 0.021649 | 0.0 | 4.76 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.08 Other | | 0.05278 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 21784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21784 -516.75902 -516.75902 162.94491 153.00196 71.707615 264.12517 -516.75902 0 21800 -516.75926 -516.75926 -17.584751 -30.779788 -10.329753 -11.644711 -516.75926 0 21900 -516.75931 -516.75931 -0.93987095 -2.1899997 -2.4208808 1.7912676 -516.75931 0 22000 -516.75931 -516.75931 0.117484 0.1304788 0.1098732 0.11210001 -516.75931 0 22100 -516.75931 -516.75931 6.0691053e-05 0.00013223683 4.2557115e-05 7.2792132e-06 -516.75931 0 22200 -516.75931 -516.75931 1.2248034e-07 1.2049561e-07 1.3977873e-07 1.0716666e-07 -516.75931 0 22253 -516.75931 -516.75931 1.6643294e-08 2.4963519e-09 2.5946794e-08 2.1486735e-08 -516.75931 0 Loop time of 0.486635 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 = -516.759022323 -516.759308337 -516.759308337 Force two-norm initial, final = 0.257476 2.75974e-11 Force max component initial, final = 0.209762 2.06093e-11 Final line search alpha, max atom move = 1 2.06093e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34747 | 0.34747 | 0.34747 | 0.0 | 71.40 Neigh | 0.042192 | 0.042192 | 0.042192 | 0.0 | 8.67 Comm | 0.010635 | 0.010635 | 0.010635 | 0.0 | 2.19 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.10 Other | | 0.08578 | | | 17.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 22253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22253 -516.75186 -516.75186 155.92931 148.05152 70.696771 249.03964 -516.75186 0 22300 -516.7521 -516.7521 -74.636324 -106.14856 -37.890753 -79.869655 -516.7521 0 22400 -516.75212 -516.75212 0.044117771 0.12156322 0.060743411 -0.049953317 -516.75212 0 22500 -516.75212 -516.75212 0.16306552 0.13734875 0.18565966 0.16618816 -516.75212 0 22600 -516.75212 -516.75212 -0.023520905 -0.024174014 -0.031205778 -0.015182925 -516.75212 0 22617 -516.75212 -516.75212 -0.015060048 -0.011022267 -0.016259936 -0.017897942 -516.75212 0 Loop time of 0.347767 on 1 procs for 364 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 = -516.751861976 -516.75211921 -516.75211921 Force two-norm initial, final = 0.244768 2.25496e-05 Force max component initial, final = 0.197807 1.42167e-05 Final line search alpha, max atom move = 1 1.42167e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25737 | 0.25737 | 0.25737 | 0.0 | 74.01 Neigh | 0.0047779 | 0.0047779 | 0.0047779 | 0.0 | 1.37 Comm | 0.01935 | 0.01935 | 0.01935 | 0.0 | 5.56 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.08 Other | | 0.06592 | | | 18.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 22617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22617 -516.74565 -516.74565 146.88394 139.66556 69.68834 231.29792 -516.74565 0 22700 -516.74587 -516.74587 -3.5611047 -2.0716611 -3.0234149 -5.5882381 -516.74587 0 22800 -516.74587 -516.74587 -0.011325995 -0.1352965 0.082696862 0.018621651 -516.74587 0 22900 -516.74587 -516.74587 0.016692129 -0.077204929 0.089473539 0.037807777 -516.74587 0 22913 -516.74587 -516.74587 -0.0018699702 -0.025417664 0.024352531 -0.0045447777 -516.74587 0 Loop time of 0.336553 on 1 procs for 296 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 = -516.745648942 -516.745873282 -516.745873282 Force two-norm initial, final = 0.228915 2.96629e-05 Force max component initial, final = 0.183739 2.01927e-05 Final line search alpha, max atom move = 1 2.01927e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28479 | 0.28479 | 0.28479 | 0.0 | 84.62 Neigh | 0.0078783 | 0.0078783 | 0.0078783 | 0.0 | 2.34 Comm | 0.0066833 | 0.0066833 | 0.0066833 | 0.0 | 1.99 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.09 Other | | 0.03684 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 22913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22913 -516.74032 -516.74032 137.76179 130.95283 68.734089 213.59847 -516.74032 0 23000 -516.74051 -516.74051 -2.1178795 -5.1694734 0.25725464 -1.4414198 -516.74051 0 23100 -516.74052 -516.74052 0.22611093 0.50083136 0.33121569 -0.15371426 -516.74052 0 23200 -516.74052 -516.74052 0.033069342 0.019737574 -0.16229986 0.24177031 -516.74052 0 23300 -516.74052 -516.74052 0.001197783 0.0016691465 0.0013961152 0.00052808731 -516.74052 0 23333 -516.74052 -516.74052 -0.005336038 -0.0058500592 -0.011248305 0.0010902498 -516.74052 0 Loop time of 0.42085 on 1 procs for 420 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.740322043 -516.740515227 -516.740515227 Force two-norm initial, final = 0.213024 1.01287e-05 Force max component initial, final = 0.169699 8.93759e-06 Final line search alpha, max atom move = 1 8.93759e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3448 | 0.3448 | 0.3448 | 0.0 | 81.93 Neigh | 0.0098693 | 0.0098693 | 0.0098693 | 0.0 | 2.35 Comm | 0.0092161 | 0.0092161 | 0.0092161 | 0.0 | 2.19 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.10 Other | | 0.05648 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 23333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23333 -516.73582 -516.73582 125.15477 119.29472 63.346804 192.82279 -516.73582 0 23400 -516.73598 -516.73598 -9.6787618 8.2493838 -19.545759 -17.739911 -516.73598 0 23500 -516.73598 -516.73598 0.44323497 2.0069257 0.62413459 -1.3013554 -516.73598 0 23600 -516.73598 -516.73598 0.0168698 0.43319307 0.17232887 -0.55491254 -516.73598 0 23700 -516.73598 -516.73598 -0.0065049727 -0.016302496 -0.024076957 0.020864536 -516.73598 0 23800 -516.73598 -516.73598 0.00021773932 0.0013326605 0.00091532349 -0.001594766 -516.73598 0 23837 -516.73598 -516.73598 -0.00030238434 -0.00087962659 -0.0016454226 0.0016178962 -516.73598 0 Loop time of 0.487525 on 1 procs for 504 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 = -516.735822291 -516.735979507 -516.735979507 Force two-norm initial, final = 0.192971 2.06117e-06 Force max component initial, final = 0.153211 1.30754e-06 Final line search alpha, max atom move = 1 1.30754e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3634 | 0.3634 | 0.3634 | 0.0 | 74.54 Neigh | 0.034005 | 0.034005 | 0.034005 | 0.0 | 6.98 Comm | 0.010173 | 0.010173 | 0.010173 | 0.0 | 2.09 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.09 Other | | 0.0794 | | | 16.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 23837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23837 -516.73206 -516.73206 110.65781 105.8117 55.65394 170.50779 -516.73206 0 23900 -516.73218 -516.73218 1.2391233 5.297983 3.0403581 -4.6209711 -516.73218 0 24000 -516.73218 -516.73218 1.8983419 2.6563138 -0.76127782 3.7999898 -516.73218 0 24100 -516.73218 -516.73218 0.044389411 -0.14232482 0.04105071 0.23444235 -516.73218 0 24200 -516.73218 -516.73218 0.024586879 0.036249776 0.0032570302 0.034253831 -516.73218 0 24300 -516.73218 -516.73218 0.00071190591 -0.00059320458 0.0017487126 0.00098020969 -516.73218 0 24400 -516.73218 -516.73218 0.00018690391 -8.1813689e-06 0.00039114246 0.00017775063 -516.73218 0 24500 -516.73218 -516.73218 8.1909297e-05 0.00017488764 1.3046169e-05 5.7794078e-05 -516.73218 0 24600 -516.73218 -516.73218 3.569839e-08 4.5214549e-07 1.0620208e-06 -1.4070711e-06 -516.73218 0 24700 -516.73218 -516.73218 -6.872147e-09 -4.053438e-09 9.8863239e-09 -2.6449327e-08 -516.73218 0 24751 -516.73218 -516.73218 1.214624e-09 -5.6773696e-10 2.6122993e-09 1.5993097e-09 -516.73218 0 Loop time of 0.512271 on 1 procs for 914 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.732058557 -516.732180942 -516.732180942 Force two-norm initial, final = 0.170657 3.7944e-12 Force max component initial, final = 0.135494 2.07606e-12 Final line search alpha, max atom move = 1 2.07606e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41249 | 0.41249 | 0.41249 | 0.0 | 80.52 Neigh | 0.0074942 | 0.0074942 | 0.0074942 | 0.0 | 1.46 Comm | 0.030829 | 0.030829 | 0.030829 | 0.0 | 6.02 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.18 Other | | 0.0604 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 24751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24751 -516.72895 -516.72895 96.22381 92.125368 48.039502 148.50656 -516.72895 0 24800 -516.72904 -516.72904 -0.43095471 -0.81112431 0.14835474 -0.63009456 -516.72904 0 24900 -516.72904 -516.72904 -0.76713428 -0.98171524 -2.1396866 0.81999904 -516.72904 0 25000 -516.72904 -516.72904 -0.050669311 -0.13423828 0.0217827 -0.039552349 -516.72904 0 25032 -516.72904 -516.72904 -0.022915612 -0.012459749 -0.04610658 -0.010180509 -516.72904 0 Loop time of 0.142007 on 1 procs for 281 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 = -516.728949981 -516.729042228 -516.729042228 Force two-norm initial, final = 0.148489 4.48198e-05 Force max component initial, final = 0.118022 3.66451e-05 Final line search alpha, max atom move = 1 3.66451e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11225 | 0.11225 | 0.11225 | 0.0 | 79.04 Neigh | 0.0042474 | 0.0042474 | 0.0042474 | 0.0 | 2.99 Comm | 0.0060701 | 0.0060701 | 0.0060701 | 0.0 | 4.27 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.18 Other | | 0.01913 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 25032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25032 -516.72643 -516.72643 81.832479 78.251862 40.452492 126.79308 -516.72643 0 25100 -516.7265 -516.7265 10.420542 17.717295 15.872883 -2.3285537 -516.7265 0 25200 -516.7265 -516.7265 -0.86908674 -0.54757534 -0.60661133 -1.4530736 -516.7265 0 25300 -516.7265 -516.7265 0.03330107 0.078156522 -0.82944307 0.85118976 -516.7265 0 25400 -516.7265 -516.7265 -0.15600045 0.2681893 -0.0070102285 -0.72918042 -516.7265 0 25436 -516.7265 -516.7265 -0.052751995 0.035916874 0.0081150048 -0.20228786 -516.7265 0 Loop time of 0.237638 on 1 procs for 404 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.726429883 -516.726496432 -516.726496432 Force two-norm initial, final = 0.126446 0.000166738 Force max component initial, final = 0.100774 0.00016078 Final line search alpha, max atom move = 1 0.00016078 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19729 | 0.19729 | 0.19729 | 0.0 | 83.02 Neigh | 0.0052621 | 0.0052621 | 0.0052621 | 0.0 | 2.21 Comm | 0.008311 | 0.008311 | 0.008311 | 0.0 | 3.50 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.14 Other | | 0.02637 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 25436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25436 -516.72444 -516.72444 67.496138 64.290769 33.029669 105.16798 -516.72444 0 25500 -516.72449 -516.72449 0.76876901 -2.9562492 3.0148559 2.2477003 -516.72449 0 25600 -516.72449 -516.72449 -0.092252416 -0.16404084 -0.070022237 -0.042694168 -516.72449 0 25700 -516.72449 -516.72449 -0.050225875 -0.034159604 -0.078822878 -0.037695142 -516.72449 0 25800 -516.72449 -516.72449 -4.0147499e-05 0.00014687732 -0.00044235721 0.00017503739 -516.72449 0 25857 -516.72449 -516.72449 1.4772543e-06 1.5098487e-05 4.5370167e-06 -1.5203741e-05 -516.72449 0 Loop time of 0.343385 on 1 procs for 421 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.724441997 -516.724487006 -516.724487006 Force two-norm initial, final = 0.104472 1.15981e-07 Force max component initial, final = 0.083592 2.22126e-08 Final line search alpha, max atom move = 1 2.22126e-08 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28767 | 0.28767 | 0.28767 | 0.0 | 83.77 Neigh | 0.0038092 | 0.0038092 | 0.0038092 | 0.0 | 1.11 Comm | 0.0085013 | 0.0085013 | 0.0085013 | 0.0 | 2.48 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.11 Other | | 0.04297 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 25857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25857 -516.72294 -516.72294 53.304496 50.120687 25.597952 84.194849 -516.72294 0 25900 -516.72296 -516.72296 -5.7304803 5.1323177 -17.042306 -5.281453 -516.72296 0 26000 -516.72297 -516.72297 -0.55668262 -1.3926717 -0.36458183 0.087205704 -516.72297 0 26100 -516.72297 -516.72297 0.12453591 -0.081729158 0.078421462 0.37691543 -516.72297 0 26200 -516.72297 -516.72297 0.0098687494 0.0017084133 0.013809921 0.014087914 -516.72297 0 26208 -516.72297 -516.72297 0.0022497267 0.0020193987 0.0020589157 0.0026708655 -516.72297 0 Loop time of 0.165337 on 1 procs for 351 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 = -516.722939545 -516.722967529 -516.722967529 Force two-norm initial, final = 0.0828442 3.85044e-06 Force max component initial, final = 0.0669254 2.12307e-06 Final line search alpha, max atom move = 1 2.12307e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12887 | 0.12887 | 0.12887 | 0.0 | 77.94 Neigh | 0.0077014 | 0.0077014 | 0.0077014 | 0.0 | 4.66 Comm | 0.0070713 | 0.0070713 | 0.0070713 | 0.0 | 4.28 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.04 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.21 Other | | 0.02129 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 26208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26208 -516.72189 -516.72189 39.119218 35.889037 18.218773 63.249842 -516.72189 0 26300 -516.7219 -516.7219 -0.35796306 2.3170549 -0.35161349 -3.0393306 -516.7219 0 26400 -516.7219 -516.7219 -0.033020894 -0.040849482 -0.032689235 -0.025523964 -516.7219 0 26436 -516.7219 -516.7219 0.0051275106 -0.025843379 0.0054008753 0.035825035 -516.7219 0 Loop time of 0.11051 on 1 procs for 228 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 = -516.721886514 -516.721901528 -516.721901528 Force two-norm initial, final = 0.0612531 3.59098e-05 Force max component initial, final = 0.0502787 2.84784e-05 Final line search alpha, max atom move = 1 2.84784e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08856 | 0.08856 | 0.08856 | 0.0 | 80.14 Neigh | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 1.64 Comm | 0.0046949 | 0.0046949 | 0.0046949 | 0.0 | 4.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Modify | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.17 Other | | 0.01522 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26436 -516.72126 -516.72126 24.989254 21.551957 10.87289 42.542915 -516.72126 0 26500 -516.72126 -516.72126 0.64115781 0.83528987 1.5810857 -0.49290214 -516.72126 0 26600 -516.72126 -516.72126 -0.043111296 -0.04576245 0.0017555869 -0.085327026 -516.72126 0 26626 -516.72126 -516.72126 -0.048426827 -0.030721214 -0.051870264 -0.062689003 -516.72126 0 Loop time of 0.126542 on 1 procs for 190 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.721256152 -516.721262273 -516.721262273 Force two-norm initial, final = 0.0398637 9.82625e-05 Force max component initial, final = 0.0338194 4.98348e-05 Final line search alpha, max atom move = 1 4.98348e-05 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10681 | 0.10681 | 0.10681 | 0.0 | 84.41 Neigh | 0.0025175 | 0.0025175 | 0.0025175 | 0.0 | 1.99 Comm | 0.0040238 | 0.0040238 | 0.0040238 | 0.0 | 3.18 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.03 Modify | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.14 Other | | 0.01297 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 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 : 26626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26626 -516.72103 -516.72103 10.854261 7.1861055 3.4880973 21.888579 -516.72103 0 26700 -516.72103 -516.72103 1.1674201 1.1352862 1.0273094 1.3396648 -516.72103 0 26800 -516.72103 -516.72103 -0.0019055717 0.0030485437 -0.0058366001 -0.0029286587 -516.72103 0 26869 -516.72103 -516.72103 0.00033075391 -0.00063545314 0.00095464462 0.00067307026 -516.72103 0 Loop time of 0.21193 on 1 procs for 243 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 = -516.72103138 -516.721032583 -516.721032583 Force two-norm initial, final = 0.0188459 1.25404e-06 Force max component initial, final = 0.0174006 7.58916e-07 Final line search alpha, max atom move = 1 7.58916e-07 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17901 | 0.17901 | 0.17901 | 0.0 | 84.47 Neigh | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.49 Comm | 0.0044854 | 0.0044854 | 0.0044854 | 0.0 | 2.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.10 Other | | 0.02717 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26869 -516.7212 -516.7212 -3.1306548 -7.1732132 -3.7749717 1.5562204 -516.7212 0 26900 -516.7212 -516.7212 0.029156773 -0.082365351 0.11666293 0.053172738 -516.7212 0 27000 -516.7212 -516.7212 -4.4772686e-05 5.5131619e-08 -9.350863e-06 -0.00012502233 -516.7212 0 27100 -516.7212 -516.7212 -1.2479474e-07 -6.3992799e-08 -9.50949e-08 -2.1529653e-07 -516.7212 0 27193 -516.7212 -516.7212 -7.4800585e-10 3.5224759e-09 -1.1260285e-08 5.4937916e-09 -516.7212 0 Loop time of 0.271033 on 1 procs for 324 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 = -516.72120445 -516.721204612 -516.721204612 Force two-norm initial, final = 0.00689678 1.13872e-11 Force max component initial, final = 0.0057025 8.95159e-12 Final line search alpha, max atom move = 1 8.95159e-12 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23082 | 0.23082 | 0.23082 | 0.0 | 85.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056837 | 0.0056837 | 0.0056837 | 0.0 | 2.10 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.11 Other | | 0.03419 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27193 -516.72178 -516.72178 -17.119683 -21.567505 -11.090063 -18.701481 -516.72178 0 27200 -516.72178 -516.72178 1.6431184 -0.037627978 0.86218987 4.1047932 -516.72178 0 27300 -516.72178 -516.72178 0.8159529 0.41288241 -0.17459086 2.2095672 -516.72178 0 27400 -516.72178 -516.72178 0.47085265 0.12835198 0.072078372 1.2121276 -516.72178 0 27500 -516.72178 -516.72178 0.21128827 0.047214156 0.49833499 0.088315673 -516.72178 0 27600 -516.72178 -516.72178 -0.033372193 -0.032591614 -0.063459283 -0.0040656829 -516.72178 0 27615 -516.72178 -516.72178 5.3200345e-05 0.00053312187 -0.0066578941 0.0062843733 -516.72178 0 Loop time of 0.429427 on 1 procs for 422 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 = -516.721776729 -516.721779666 -516.721779666 Force two-norm initial, final = 0.0254294 8.01109e-06 Force max component initial, final = 0.0171455 5.29275e-06 Final line search alpha, max atom move = 1 5.29275e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33167 | 0.33167 | 0.33167 | 0.0 | 77.24 Neigh | 0.0020382 | 0.0020382 | 0.0020382 | 0.0 | 0.47 Comm | 0.025028 | 0.025028 | 0.025028 | 0.0 | 5.83 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.09 Other | | 0.07021 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27615 -516.72276 -516.72276 -31.066934 -35.944993 -18.41878 -38.837029 -516.72276 0 27700 -516.72277 -516.72277 -0.099207128 0.087029564 2.2136071 -2.598258 -516.72277 0 27800 -516.72277 -516.72277 -0.024298102 -0.035982748 -0.0098782436 -0.027033315 -516.72277 0 27841 -516.72277 -516.72277 0.05498532 0.099241946 0.013960658 0.051753356 -516.72277 0 Loop time of 0.1788 on 1 procs for 226 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.72275856 -516.722767995 -516.722767995 Force two-norm initial, final = 0.0463066 8.99e-05 Force max component initial, final = 0.0308738 7.88922e-05 Final line search alpha, max atom move = 1 7.88922e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14516 | 0.14516 | 0.14516 | 0.0 | 81.18 Neigh | 0.0014825 | 0.0014825 | 0.0014825 | 0.0 | 0.83 Comm | 0.016911 | 0.016911 | 0.016911 | 0.0 | 9.46 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.11 Other | | 0.015 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27841 -516.72417 -516.72417 -44.921454 -50.185513 -25.737595 -58.841253 -516.72417 0 27900 -516.72419 -516.72419 0.59221943 3.4187281 -0.32982424 -1.3122456 -516.72419 0 28000 -516.72419 -516.72419 0.14240342 0.061060979 0.055682356 0.31046693 -516.72419 0 28100 -516.72419 -516.72419 0.0011482712 -3.9349676e-05 0.00079343375 0.0026907296 -516.72419 0 28200 -516.72419 -516.72419 2.0513762e-05 -0.00095727482 -0.00039718319 0.0014159993 -516.72419 0 28289 -516.72419 -516.72419 2.1956417e-07 2.4427848e-07 4.2761556e-07 -1.3201542e-08 -516.72419 0 Loop time of 0.199219 on 1 procs for 448 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 = -516.72416902 -516.724188614 -516.724188614 Force two-norm initial, final = 0.0672427 4.05103e-10 Force max component initial, final = 0.0467751 3.39915e-10 Final line search alpha, max atom move = 1 3.39915e-10 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1608 | 0.1608 | 0.1608 | 0.0 | 80.72 Neigh | 0.0024781 | 0.0024781 | 0.0024781 | 0.0 | 1.24 Comm | 0.0084991 | 0.0084991 | 0.0084991 | 0.0 | 4.27 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.04 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.18 Other | | 0.02701 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 28289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28289 -516.72604 -516.72604 -58.851227 -64.563728 -33.117669 -78.872285 -516.72604 0 28300 -516.72606 -516.72606 14.9879 36.112946 -22.36048 31.211236 -516.72606 0 28400 -516.72607 -516.72607 -0.059337826 0.039020471 0.14421143 -0.36124538 -516.72607 0 28500 -516.72607 -516.72607 -0.011588112 -0.16611522 0.0087494496 0.12260143 -516.72607 0 28600 -516.72607 -516.72607 4.3681302e-05 0.0002426149 5.9943482e-05 -0.00017151448 -516.72607 0 28700 -516.72607 -516.72607 -3.3256944e-07 -8.0614519e-07 5.7150742e-09 -1.972782e-07 -516.72607 0 28706 -516.72607 -516.72607 3.2479869e-07 4.37914e-07 2.6866561e-07 2.6781645e-07 -516.72607 0 Loop time of 0.216011 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.726035788 -516.726069114 -516.726069114 Force two-norm initial, final = 0.0883289 5.38356e-10 Force max component initial, final = 0.0626963 3.48093e-10 Final line search alpha, max atom move = 1 3.48093e-10 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17259 | 0.17259 | 0.17259 | 0.0 | 79.90 Neigh | 0.0033066 | 0.0033066 | 0.0033066 | 0.0 | 1.53 Comm | 0.0090353 | 0.0090353 | 0.0090353 | 0.0 | 4.18 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.04 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.22 Other | | 0.03053 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 28706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28706 -516.72839 -516.72839 -72.694824 -78.761579 -40.519521 -98.803371 -516.72839 0 28800 -516.72845 -516.72845 -0.01041916 -0.40940914 0.71559391 -0.33744224 -516.72845 0 28900 -516.72845 -516.72845 0.057583255 0.024646989 0.16934623 -0.021243455 -516.72845 0 29000 -516.72845 -516.72845 0.017119104 0.057949744 0.0159033 -0.022495733 -516.72845 0 29100 -516.72845 -516.72845 0.0021160308 0.0019354098 0.0036822127 0.00073047001 -516.72845 0 29180 -516.72845 -516.72845 4.7414853e-06 5.854458e-06 4.6091021e-06 3.7608957e-06 -516.72845 0 Loop time of 0.352785 on 1 procs for 474 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 = -516.728394915 -516.728445504 -516.728445504 Force two-norm initial, final = 0.109305 1.17504e-08 Force max component initial, final = 0.0785359 4.6534e-09 Final line search alpha, max atom move = 1 4.6534e-09 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27486 | 0.27486 | 0.27486 | 0.0 | 77.91 Neigh | 0.0045381 | 0.0045381 | 0.0045381 | 0.0 | 1.29 Comm | 0.0095353 | 0.0095353 | 0.0095353 | 0.0 | 2.70 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.13 Other | | 0.06334 | | | 17.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 29180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29180 -516.73129 -516.73129 -86.510461 -92.857951 -47.966025 -118.70741 -516.73129 0 29200 -516.73135 -516.73135 -29.505609 -33.374965 18.46958 -73.611441 -516.73135 0 29300 -516.73136 -516.73136 -0.3162838 -0.28315736 -0.60116278 -0.064531251 -516.73136 0 29400 -516.73136 -516.73136 0.063187405 0.047096074 0.038151989 0.10431415 -516.73136 0 29484 -516.73136 -516.73136 0.296452 0.30264323 0.22424058 0.36247221 -516.73136 0 Loop time of 0.331089 on 1 procs for 304 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.731290716 -516.731362083 -516.731362083 Force two-norm initial, final = 0.130246 0.0004178 Force max component initial, final = 0.0943516 0.000288092 Final line search alpha, max atom move = 0.0625 1.80057e-05 Iterations, force evaluations = 304 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26863 | 0.26863 | 0.26863 | 0.0 | 81.14 Neigh | 0.022829 | 0.022829 | 0.022829 | 0.0 | 6.90 Comm | 0.0067599 | 0.0067599 | 0.0067599 | 0.0 | 2.04 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.09 Other | | 0.03253 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 29484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29484 -516.73478 -516.73478 -100.0052 -106.53075 -55.241598 -138.24324 -516.73478 0 29500 -516.73486 -516.73486 -16.199363 1.2861602 -12.888553 -36.995694 -516.73486 0 29600 -516.73487 -516.73487 -0.47600714 -0.72829455 -2.0783556 1.3786287 -516.73487 0 29700 -516.73487 -516.73487 0.41536611 -0.14546853 1.0170829 0.37448394 -516.73487 0 29800 -516.73487 -516.73487 0.21819077 -0.1551458 0.47923708 0.33048103 -516.73487 0 29900 -516.73487 -516.73487 0.066428292 0.093510343 0.065140438 0.040634096 -516.73487 0 30000 -516.73487 -516.73487 1.8517298e-05 3.5780268e-05 4.0672857e-05 -2.0901232e-05 -516.73487 0 30100 -516.73487 -516.73487 8.1802987e-08 -3.1611654e-08 3.2895494e-07 -5.193433e-08 -516.73487 0 30168 -516.73487 -516.73487 -3.8272628e-08 -4.6872015e-08 -2.5913694e-08 -4.2032175e-08 -516.73487 0 Loop time of 0.649674 on 1 procs for 684 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 = -516.734775542 -516.734871131 -516.734871131 Force two-norm initial, final = 0.150758 5.44222e-11 Force max component initial, final = 0.109872 3.7251e-11 Final line search alpha, max atom move = 1 3.7251e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46194 | 0.46194 | 0.46194 | 0.0 | 71.10 Neigh | 0.0054114 | 0.0054114 | 0.0054114 | 0.0 | 0.83 Comm | 0.012914 | 0.012914 | 0.012914 | 0.0 | 1.99 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.09 Other | | 0.1687 | | | 25.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 30168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30168 -516.73891 -516.73891 -114.07051 -120.66763 -63.027894 -158.51601 -516.73891 0 30200 -516.73903 -516.73903 -7.5396781 -2.4219785 -6.3674479 -13.829608 -516.73903 0 30300 -516.73903 -516.73903 -1.5730712 -1.3246139 -0.70576413 -2.6888355 -516.73903 0 30400 -516.73903 -516.73903 0.65539332 1.1862906 0.47796255 0.30192679 -516.73903 0 30500 -516.73903 -516.73903 0.056567206 -0.074311062 0.07416791 0.16984477 -516.73903 0 30584 -516.73903 -516.73903 -0.00013566469 -8.5788432e-05 -0.00022035861 -0.00010084703 -516.73903 0 Loop time of 0.410436 on 1 procs for 416 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 = -516.738909989 -516.739033056 -516.739033056 Force two-norm initial, final = 0.172029 3.59663e-07 Force max component initial, final = 0.125974 1.75105e-07 Final line search alpha, max atom move = 1 1.75105e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35627 | 0.35627 | 0.35627 | 0.0 | 86.80 Neigh | 0.0064342 | 0.0064342 | 0.0064342 | 0.0 | 1.57 Comm | 0.0084527 | 0.0084527 | 0.0084527 | 0.0 | 2.06 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.09 Other | | 0.03883 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 30584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30584 -516.74376 -516.74376 -127.55257 -134.12487 -70.32696 -178.20587 -516.74376 0 30600 -516.7439 -516.7439 -23.577836 -10.481035 -37.969844 -22.282628 -516.7439 0 30700 -516.74392 -516.74392 0.10087406 0.68390766 -0.49449598 0.11321051 -516.74392 0 30800 -516.74392 -516.74392 0.0052391306 0.033005317 -0.065142714 0.047854789 -516.74392 0 30900 -516.74392 -516.74392 0.0020509882 0.014147632 0.00017104389 -0.0081657109 -516.74392 0 31000 -516.74392 -516.74392 -0.00044112043 -0.0004909101 -0.00016307469 -0.0006693765 -516.74392 0 31065 -516.74392 -516.74392 -7.3164393e-08 4.1088323e-07 4.8937406e-07 -1.1197505e-06 -516.74392 0 Loop time of 0.45673 on 1 procs for 481 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 = -516.743761979 -516.74391512 -516.74391512 Force two-norm initial, final = 0.192542 1.62367e-09 Force max component initial, final = 0.141609 8.8975e-10 Final line search alpha, max atom move = 1 8.8975e-10 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39307 | 0.39307 | 0.39307 | 0.0 | 86.06 Neigh | 0.0069318 | 0.0069318 | 0.0069318 | 0.0 | 1.52 Comm | 0.013571 | 0.013571 | 0.013571 | 0.0 | 2.97 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.10 Other | | 0.04263 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 31065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31065 -516.74939 -516.74939 -136.6086 -143.65757 -72.526827 -193.6414 -516.74939 0 31100 -516.74956 -516.74956 -22.445838 5.9647244 -39.670132 -33.632106 -516.74956 0 31200 -516.74957 -516.74957 -0.095695988 -0.049995683 -0.013199227 -0.22389306 -516.74957 0 31300 -516.74957 -516.74957 0.15579346 -0.3609691 0.4472696 0.38107989 -516.74957 0 31400 -516.74957 -516.74957 -0.042427638 -0.064399278 0.22026695 -0.28315058 -516.74957 0 31500 -516.74957 -516.74957 -0.0037722439 -0.027386319 0.015328177 0.00074141052 -516.74957 0 31600 -516.74957 -516.74957 0.0072563491 -0.010584708 0.0032939897 0.029059765 -516.74957 0 31700 -516.74957 -516.74957 0.00011624028 0.00019050128 -0.0012305741 0.0013887937 -516.74957 0 31800 -516.74957 -516.74957 2.0536078e-06 3.0807454e-08 1.0233228e-06 5.1066932e-06 -516.74957 0 31900 -516.74957 -516.74957 -5.7976381e-08 -7.8046026e-08 -7.2359903e-08 -2.3523213e-08 -516.74957 0 31910 -516.74957 -516.74957 -2.4387389e-08 -3.3785796e-08 2.1492695e-08 -6.0869066e-08 -516.74957 0 Loop time of 0.911677 on 1 procs for 845 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 = -516.74939202 -516.74957029 -516.74957029 Force two-norm initial, final = 0.207407 5.95331e-11 Force max component initial, final = 0.153859 4.83615e-11 Final line search alpha, max atom move = 1 4.83615e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74747 | 0.74747 | 0.74747 | 0.0 | 81.99 Neigh | 0.010273 | 0.010273 | 0.010273 | 0.0 | 1.13 Comm | 0.031151 | 0.031151 | 0.031151 | 0.0 | 3.42 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.03 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.09 Other | | 0.1217 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 31910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31910 -516.75584 -516.75584 -142.09287 -148.01672 -73.750195 -204.5117 -516.75584 0 32000 -516.75604 -516.75604 -7.1137545 -13.896776 5.9350315 -13.379519 -516.75604 0 32100 -516.75604 -516.75604 -0.081014076 -0.091719471 -0.098675137 -0.05264762 -516.75604 0 32200 -516.75604 -516.75604 0.0015085005 -2.4177093e-05 0.00021188898 0.0043377896 -516.75604 0 32300 -516.75604 -516.75604 1.08577e-05 7.786443e-05 6.6204661e-05 -0.00011149599 -516.75604 0 32400 -516.75604 -516.75604 -4.0978631e-08 1.1302191e-07 -4.661946e-08 -1.8933835e-07 -516.75604 0 32432 -516.75604 -516.75604 2.0049856e-08 1.8805365e-08 2.1363612e-08 1.9980592e-08 -516.75604 0 Loop time of 0.556069 on 1 procs for 522 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 = -516.755840175 -516.756039084 -516.756039084 Force two-norm initial, final = 0.216833 2.8546e-11 Force max component initial, final = 0.162479 1.6971e-11 Final line search alpha, max atom move = 1 1.6971e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41981 | 0.41981 | 0.41981 | 0.0 | 75.50 Neigh | 0.0067058 | 0.0067058 | 0.0067058 | 0.0 | 1.21 Comm | 0.027175 | 0.027175 | 0.027175 | 0.0 | 4.89 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.09 Other | | 0.1018 | | | 18.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 32432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32432 -516.76316 -516.76316 -146.77133 -149.39953 -74.981528 -215.93292 -516.76316 0 32500 -516.76338 -516.76338 -10.32795 -18.254685 -11.826296 -0.9028686 -516.76338 0 32600 -516.76338 -516.76338 0.058393587 0.11207358 -0.5417575 0.60486468 -516.76338 0 32700 -516.76338 -516.76338 -0.026718488 0.034722715 -0.16769256 0.052814384 -516.76338 0 32800 -516.76338 -516.76338 0.00053208847 -0.020526075 -0.0038185254 0.025940866 -516.76338 0 32828 -516.76338 -516.76338 -0.00043992924 -1.0159598e-05 -0.0029567117 0.0016470836 -516.76338 0 Loop time of 0.412637 on 1 procs for 396 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 = -516.763162633 -516.763384322 -516.763384322 Force two-norm initial, final = 0.225265 4.61347e-06 Force max component initial, final = 0.171535 2.3485e-06 Final line search alpha, max atom move = 1 2.3485e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29397 | 0.29397 | 0.29397 | 0.0 | 71.24 Neigh | 0.028579 | 0.028579 | 0.028579 | 0.0 | 6.93 Comm | 0.019587 | 0.019587 | 0.019587 | 0.0 | 4.75 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.08 Other | | 0.07009 | | | 16.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 32828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32828 -516.77143 -516.77143 -151.66974 -150.65463 -76.218082 -228.13652 -516.77143 0 32900 -516.77168 -516.77168 9.5712836 14.622118 3.146051 10.945682 -516.77168 0 33000 -516.77168 -516.77168 0.46663712 0.56275883 0.62498875 0.21216376 -516.77168 0 33100 -516.77168 -516.77168 -0.098170913 -0.49645902 0.40916714 -0.20722086 -516.77168 0 33200 -516.77168 -516.77168 -0.04483331 0.048011456 -0.092334639 -0.090176748 -516.77168 0 33300 -516.77168 -516.77168 -0.00037285606 -0.00092527907 -0.000205899 1.2609895e-05 -516.77168 0 33344 -516.77168 -516.77168 -0.00017355679 -0.00059325022 0.0004245405 -0.00035196065 -516.77168 0 Loop time of 0.563216 on 1 procs for 516 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.771433949 -516.771681177 -516.771681177 Force two-norm initial, final = 0.234245 6.70488e-07 Force max component initial, final = 0.181209 4.7119e-07 Final line search alpha, max atom move = 1 4.7119e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4544 | 0.4544 | 0.4544 | 0.0 | 80.68 Neigh | 0.010505 | 0.010505 | 0.010505 | 0.0 | 1.87 Comm | 0.0379 | 0.0379 | 0.0379 | 0.0 | 6.73 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.08 Other | | 0.05986 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 33344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33344 -516.78073 -516.78073 -156.61096 -151.77981 -77.449987 -240.60309 -516.78073 0 33400 -516.781 -516.781 -5.8572789 -1.164032 -8.72067 -7.6871348 -516.781 0 33500 -516.78101 -516.78101 0.68407873 0.20986117 0.6021205 1.2402545 -516.78101 0 33600 -516.78101 -516.78101 0.19394555 0.055171421 0.22813341 0.29853181 -516.78101 0 33700 -516.78101 -516.78101 0.0072813017 -0.04956035 0.15947577 -0.088071516 -516.78101 0 33800 -516.78101 -516.78101 0.0030805443 0.0028239243 0.0061842288 0.00023347968 -516.78101 0 33900 -516.78101 -516.78101 6.3217208e-06 -1.0072897e-05 3.7262653e-05 -8.2245934e-06 -516.78101 0 34000 -516.78101 -516.78101 5.9863222e-07 1.160305e-06 6.5538546e-07 -1.9793779e-08 -516.78101 0 34100 -516.78101 -516.78101 1.354411e-08 3.8314327e-08 -1.3223689e-08 1.5541692e-08 -516.78101 0 34133 -516.78101 -516.78101 -1.4677926e-08 -2.7912118e-08 -2.2338855e-08 6.2171942e-09 -516.78101 0 Loop time of 0.740729 on 1 procs for 789 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 = -516.780734402 -516.781009712 -516.781009712 Force two-norm initial, final = 0.243456 3.04057e-11 Force max component initial, final = 0.191088 2.21665e-11 Final line search alpha, max atom move = 1 2.21665e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60977 | 0.60977 | 0.60977 | 0.0 | 82.32 Neigh | 0.012341 | 0.012341 | 0.012341 | 0.0 | 1.67 Comm | 0.036237 | 0.036237 | 0.036237 | 0.0 | 4.89 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.10 Other | | 0.0815 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 34133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34133 -516.79115 -516.79115 -159.75036 -150.29351 -78.688656 -250.26891 -516.79115 0 34200 -516.79143 -516.79143 3.1920624 -0.29195641 6.1936716 3.6744719 -516.79143 0 34300 -516.79144 -516.79144 0.58230222 1.9818228 -0.69538034 0.4604642 -516.79144 0 34400 -516.79144 -516.79144 0.20308127 0.41453525 0.30710774 -0.11239918 -516.79144 0 34500 -516.79144 -516.79144 0.047374991 0.0686403 0.009882134 0.063602539 -516.79144 0 34600 -516.79144 -516.79144 0.035269352 0.026049599 0.047919878 0.031838579 -516.79144 0 34700 -516.79144 -516.79144 0.0069952415 0.0040798683 0.008655629 0.0082502272 -516.79144 0 34798 -516.79144 -516.79144 0.00032288138 0.0020146518 -0.00044391807 -0.00060208961 -516.79144 0 Loop time of 0.368163 on 1 procs for 665 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 = -516.791145808 -516.79143874 -516.79143874 Force two-norm initial, final = 0.249801 2.02526e-06 Force max component initial, final = 0.19874 1.59974e-06 Final line search alpha, max atom move = 1 1.59974e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28905 | 0.28905 | 0.28905 | 0.0 | 78.51 Neigh | 0.013825 | 0.013825 | 0.013825 | 0.0 | 3.76 Comm | 0.015842 | 0.015842 | 0.015842 | 0.0 | 4.30 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.05 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.17 Other | | 0.04866 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 34798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34798 -516.80264 -516.80264 -153.46135 -136.0559 -80.134927 -244.19324 -516.80264 0 34800 -516.80265 -516.80265 -31.449861 -54.243232 -92.529925 52.423576 -516.80265 0 34900 -516.80291 -516.80291 -1.3932495 -1.4858514 -1.2319744 -1.4619227 -516.80291 0 35000 -516.80291 -516.80291 -1.4271193 0.0053902099 -2.2904508 -1.9962972 -516.80291 0 35100 -516.80291 -516.80291 -0.20714255 -0.17630366 -0.15063891 -0.29448509 -516.80291 0 35200 -516.80291 -516.80291 -0.0010556481 0.018407095 -0.005392146 -0.016181893 -516.80291 0 35300 -516.80291 -516.80291 -0.019218798 -0.012432186 -0.026387885 -0.018836323 -516.80291 0 35400 -516.80291 -516.80291 -5.4874935e-06 -2.1255698e-05 4.3473792e-05 -3.8680575e-05 -516.80291 0 35500 -516.80291 -516.80291 1.9741952e-06 -7.175301e-07 3.6309338e-06 3.0091819e-06 -516.80291 0 35600 -516.80291 -516.80291 -1.9362674e-09 5.2328965e-08 -1.8116178e-08 -4.002159e-08 -516.80291 0 35650 -516.80291 -516.80291 1.3799707e-09 3.7673499e-10 1.2203209e-09 2.5428563e-09 -516.80291 0 Loop time of 0.563784 on 1 procs for 852 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.802641151 -516.80291246 -516.80291246 Force two-norm initial, final = 0.240461 7.06844e-12 Force max component initial, final = 0.193891 2.01895e-12 Final line search alpha, max atom move = 1 2.01895e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47418 | 0.47418 | 0.47418 | 0.0 | 84.11 Neigh | 0.011852 | 0.011852 | 0.011852 | 0.0 | 2.10 Comm | 0.018443 | 0.018443 | 0.018443 | 0.0 | 3.27 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.14 Other | | 0.05835 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 35650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35650 -516.81507 -516.81507 -147.0895 -121.89953 -81.807161 -237.56182 -516.81507 0 35700 -516.81531 -516.81531 1.0592078 -1.0246928 3.9902194 0.21209684 -516.81531 0 35800 -516.81532 -516.81532 1.0237952 0.31837657 1.3989547 1.3540543 -516.81532 0 35900 -516.81532 -516.81532 0.019544381 -0.04485762 -0.043840741 0.1473315 -516.81532 0 36000 -516.81532 -516.81532 0.039226228 0.034193771 0.082850021 0.00063489283 -516.81532 0 36100 -516.81532 -516.81532 0.0012586833 0.0011579844 0.0014128795 0.0012051861 -516.81532 0 36118 -516.81532 -516.81532 6.3945583e-05 -0.00011755126 0.00026737901 4.2008999e-05 -516.81532 0 Loop time of 0.318572 on 1 procs for 468 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.815068994 -516.815319354 -516.815319354 Force two-norm initial, final = 0.231103 3.25406e-07 Force max component initial, final = 0.188603 2.1225e-07 Final line search alpha, max atom move = 1 2.1225e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22759 | 0.22759 | 0.22759 | 0.0 | 71.44 Neigh | 0.015206 | 0.015206 | 0.015206 | 0.0 | 4.77 Comm | 0.012797 | 0.012797 | 0.012797 | 0.0 | 4.02 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.16 Other | | 0.06238 | | | 19.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 36118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36118 -516.82832 -516.82832 -141.01673 -108.37912 -83.634567 -231.03649 -516.82832 0 36200 -516.82855 -516.82855 -9.5217686 -6.0723722 -4.9333904 -17.559543 -516.82855 0 36300 -516.82855 -516.82855 0.13649994 -0.19726609 1.1389632 -0.53219725 -516.82855 0 36400 -516.82855 -516.82855 -0.0085884542 0.094913299 0.11607411 -0.23675277 -516.82855 0 36500 -516.82855 -516.82855 0.00080874898 -0.00019474481 0.00187986 0.00074113173 -516.82855 0 36600 -516.82855 -516.82855 -3.8886176e-08 2.0072186e-08 -1.6031734e-07 2.3586622e-08 -516.82855 0 36700 -516.82855 -516.82855 -1.3809985e-08 -8.9572919e-09 -3.9437227e-08 6.9645641e-09 -516.82855 0 36711 -516.82855 -516.82855 -1.0942183e-09 5.6326636e-10 2.3671089e-10 -4.0826321e-09 -516.82855 0 Loop time of 0.568043 on 1 procs for 593 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.82832148 -516.82855283 -516.82855283 Force two-norm initial, final = 0.222386 5.13291e-12 Force max component initial, final = 0.183402 3.24077e-12 Final line search alpha, max atom move = 1 3.24077e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41636 | 0.41636 | 0.41636 | 0.0 | 73.30 Neigh | 0.010347 | 0.010347 | 0.010347 | 0.0 | 1.82 Comm | 0.029242 | 0.029242 | 0.029242 | 0.0 | 5.15 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.10 Other | | 0.1114 | | | 19.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 36711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36711 -516.8423 -516.8423 -135.22527 -95.478069 -85.601581 -224.59616 -516.8423 0 36800 -516.84251 -516.84251 0.62370295 0.23503367 0.57357749 1.0624977 -516.84251 0 36900 -516.84251 -516.84251 0.036945329 0.14024397 -0.021459336 -0.0079486421 -516.84251 0 37000 -516.84251 -516.84251 0.015464953 0.069047202 0.0020802356 -0.024732579 -516.84251 0 37100 -516.84251 -516.84251 0.00032584882 0.0014160362 -0.0010034987 0.00056500897 -516.84251 0 37180 -516.84251 -516.84251 9.5433355e-07 2.792272e-06 3.7611702e-06 -3.6904415e-06 -516.84251 0 Loop time of 0.247154 on 1 procs for 469 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.842296943 -516.84251095 -516.84251095 Force two-norm initial, final = 0.214283 6.22232e-08 Force max component initial, final = 0.178271 1.31131e-08 Final line search alpha, max atom move = 1 1.31131e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19263 | 0.19263 | 0.19263 | 0.0 | 77.94 Neigh | 0.011156 | 0.011156 | 0.011156 | 0.0 | 4.51 Comm | 0.011007 | 0.011007 | 0.011007 | 0.0 | 4.45 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.18 Other | | 0.03185 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9469 ave 9469 max 9469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9469 Ave neighs/atom = 81.6293 Neighbor list builds = 44 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 : 37180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37180 -516.8569 -516.8569 -129.69911 -83.180772 -87.69393 -218.22262 -516.8569 0 37200 -516.85707 -516.85707 -56.599106 -105.03867 -34.607013 -30.151633 -516.85707 0 37300 -516.8571 -516.8571 0.35393319 -7.6235671 8.9850071 -0.29964045 -516.8571 0 37400 -516.8571 -516.8571 -0.99058173 -2.1964607 -0.44750408 -0.3277804 -516.8571 0 37500 -516.8571 -516.8571 -0.097541584 -0.0014372136 0.3254906 -0.61667813 -516.8571 0 37600 -516.8571 -516.8571 -7.7330021e-05 0.0012653969 -0.0023528884 0.0008555014 -516.8571 0 37700 -516.8571 -516.8571 3.1539846e-07 -2.8811116e-06 5.3019547e-06 -1.4746477e-06 -516.8571 0 37787 -516.8571 -516.8571 5.0082004e-07 3.8368747e-07 6.0599758e-07 5.1277505e-07 -516.8571 0 Loop time of 0.44024 on 1 procs for 607 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.856897802 -516.857095908 -516.857095908 Force two-norm initial, final = 0.206769 7.24391e-10 Force max component initial, final = 0.173195 4.80913e-10 Final line search alpha, max atom move = 1 4.80913e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36834 | 0.36834 | 0.36834 | 0.0 | 83.67 Neigh | 0.011609 | 0.011609 | 0.011609 | 0.0 | 2.64 Comm | 0.023143 | 0.023143 | 0.023143 | 0.0 | 5.26 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.11 Other | | 0.03656 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9469 ave 9469 max 9469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9469 Ave neighs/atom = 81.6293 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 : 37787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37787 -516.87203 -516.87203 -124.42403 -71.473008 -89.899427 -211.89966 -516.87203 0 37800 -516.87218 -516.87218 -9.5963213 4.5015788 -21.953751 -11.336792 -516.87218 0 37900 -516.87221 -516.87221 0.60028685 -2.3159742 4.2826411 -0.16580633 -516.87221 0 38000 -516.87221 -516.87221 0.15312359 -0.028606561 0.1340007 0.35397663 -516.87221 0 38100 -516.87221 -516.87221 0.081578758 0.099769294 0.066855298 0.078111682 -516.87221 0 38200 -516.87221 -516.87221 0.0072863555 -0.0097123728 0.066226787 -0.034655347 -516.87221 0 38300 -516.87221 -516.87221 6.1469505e-06 -2.4550546e-06 6.4094027e-05 -4.3198121e-05 -516.87221 0 38400 -516.87221 -516.87221 -1.3818073e-05 -1.3268257e-05 -2.7773914e-05 -4.1204714e-07 -516.87221 0 38436 -516.87221 -516.87221 1.4189755e-06 8.4300074e-07 3.6293838e-06 -2.1545791e-07 -516.87221 0 Loop time of 0.33094 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 = -516.872030144 -516.872213606 -516.872213606 Force two-norm initial, final = 0.199816 2.97049e-09 Force max component initial, final = 0.168161 2.87999e-09 Final line search alpha, max atom move = 1 2.87999e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26423 | 0.26423 | 0.26423 | 0.0 | 79.84 Neigh | 0.0084562 | 0.0084562 | 0.0084562 | 0.0 | 2.56 Comm | 0.013968 | 0.013968 | 0.013968 | 0.0 | 4.22 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.04 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.21 Other | | 0.04348 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9469 ave 9469 max 9469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9469 Ave neighs/atom = 81.6293 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 : 38436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38436 -516.8876 -516.8876 -119.38706 -60.342168 -92.206451 -205.61257 -516.8876 0 38500 -516.88777 -516.88777 -0.72591812 2.5716294 -2.5074412 -2.2419426 -516.88777 0 38600 -516.88777 -516.88777 0.52711318 0.057563336 -0.3848687 1.9086449 -516.88777 0 38700 -516.88777 -516.88777 0.18134916 -0.54608547 0.61827978 0.47185316 -516.88777 0 38800 -516.88777 -516.88777 -0.019775819 0.08259404 -0.042946772 -0.098974727 -516.88777 0 38900 -516.88777 -516.88777 0.0029868515 0.0026697183 0.0023905847 0.0039002516 -516.88777 0 39000 -516.88777 -516.88777 -0.00018658776 -0.00046462367 0.00076165781 -0.00085679742 -516.88777 0 39100 -516.88777 -516.88777 -1.8011765e-07 -3.1928872e-07 -1.2658749e-06 1.0448107e-06 -516.88777 0 39172 -516.88777 -516.88777 -6.5307914e-08 -2.0585732e-07 -4.281313e-08 5.2746709e-08 -516.88777 0 Loop time of 0.635002 on 1 procs for 736 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.887603384 -516.887773304 -516.887773304 Force two-norm initial, final = 0.1934 3.44716e-10 Force max component initial, final = 0.163157 1.6334e-10 Final line search alpha, max atom move = 1 1.6334e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50611 | 0.50611 | 0.50611 | 0.0 | 79.70 Neigh | 0.01092 | 0.01092 | 0.01092 | 0.0 | 1.72 Comm | 0.043286 | 0.043286 | 0.043286 | 0.0 | 6.82 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.10 Other | | 0.07395 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 39172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39172 -516.90353 -516.90353 -114.57632 -49.776856 -94.604126 -199.34799 -516.90353 0 39200 -516.90368 -516.90368 -9.3706323 23.101137 -27.391772 -23.821262 -516.90368 0 39300 -516.90369 -516.90369 -0.25021229 0.62087109 -0.80340426 -0.5681037 -516.90369 0 39400 -516.90369 -516.90369 -0.12395281 -0.21412909 -0.16641165 0.0086823264 -516.90369 0 39500 -516.90369 -516.90369 -0.21912863 -0.52368912 -0.012379598 -0.12131717 -516.90369 0 39600 -516.90369 -516.90369 0.0012133851 0.0021829372 -0.001354135 0.0028113532 -516.90369 0 39700 -516.90369 -516.90369 -1.4978719e-05 -1.1679398e-05 -1.7040689e-05 -1.6216071e-05 -516.90369 0 39800 -516.90369 -516.90369 -1.3928021e-08 -5.5971652e-08 -1.3082351e-09 1.5495824e-08 -516.90369 0 39883 -516.90369 -516.90369 3.0258868e-09 2.5076209e-10 6.0284241e-09 2.7984742e-09 -516.90369 0 Loop time of 0.735399 on 1 procs for 711 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 = -516.90352998 -516.903687333 -516.903687333 Force two-norm initial, final = 0.187494 6.70856e-12 Force max component initial, final = 0.158173 4.78293e-12 Final line search alpha, max atom move = 1 4.78293e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57885 | 0.57885 | 0.57885 | 0.0 | 78.71 Neigh | 0.02416 | 0.02416 | 0.02416 | 0.0 | 3.29 Comm | 0.015172 | 0.015172 | 0.015172 | 0.0 | 2.06 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.09 Other | | 0.1164 | | | 15.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 39883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39883 -516.91973 -516.91973 -109.9809 -39.766736 -97.082172 -193.09378 -516.91973 0 39900 -516.91985 -516.91985 -7.4013977 -6.5129519 2.1699693 -17.86121 -516.91985 0 40000 -516.91987 -516.91987 -0.82545784 -1.1467069 -0.76538417 -0.56428239 -516.91987 0 40100 -516.91987 -516.91987 0.18461107 -0.12750614 0.58237392 0.098965422 -516.91987 0 40200 -516.91987 -516.91987 0.098736327 -0.017327516 -0.060147341 0.37368384 -516.91987 0 40289 -516.91987 -516.91987 -0.072693229 -0.13460739 -0.050017879 -0.033454422 -516.91987 0 Loop time of 0.447306 on 1 procs for 406 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 = -516.919725203 -516.919870851 -516.919870851 Force two-norm initial, final = 0.182071 0.000118622 Force max component initial, final = 0.153199 0.000106789 Final line search alpha, max atom move = 1 0.000106789 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3287 | 0.3287 | 0.3287 | 0.0 | 73.48 Neigh | 0.009198 | 0.009198 | 0.009198 | 0.0 | 2.06 Comm | 0.021663 | 0.021663 | 0.021663 | 0.0 | 4.84 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.08 Other | | 0.08731 | | | 19.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 40289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40289 -516.93611 -516.93611 -106.09409 -31.202941 -99.681426 -187.3979 -516.93611 0 40300 -516.93621 -516.93621 -48.115805 -95.461216 -8.8968588 -39.989341 -516.93621 0 40400 -516.93624 -516.93624 0.30087877 -2.3441509 -7.5747095 10.821497 -516.93624 0 40500 -516.93624 -516.93624 1.870192 0.18454982 3.0534487 2.3725775 -516.93624 0 40600 -516.93624 -516.93624 -0.30880548 0.17565894 0.17895546 -1.2810308 -516.93624 0 40700 -516.93624 -516.93624 0.042454283 0.05123523 0.18599393 -0.10986631 -516.93624 0 40800 -516.93624 -516.93624 0.00031670845 0.00018470658 0.0014192267 -0.00065380792 -516.93624 0 40881 -516.93624 -516.93624 -2.5001462e-06 -6.2665596e-06 -4.0572427e-06 2.8233635e-06 -516.93624 0 Loop time of 0.639879 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 = -516.936106031 -516.936241322 -516.936241322 Force two-norm initial, final = 0.177632 1.55311e-08 Force max component initial, final = 0.148668 4.9711e-09 Final line search alpha, max atom move = 1 4.9711e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51125 | 0.51125 | 0.51125 | 0.0 | 79.90 Neigh | 0.026681 | 0.026681 | 0.026681 | 0.0 | 4.17 Comm | 0.033453 | 0.033453 | 0.033453 | 0.0 | 5.23 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.09 Other | | 0.0678 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 40881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40881 -516.95259 -516.95259 -102.9289 -24.116678 -102.24425 -182.42577 -516.95259 0 40900 -516.9527 -516.9527 -7.3197608 -9.0313457 -18.112501 5.1845646 -516.9527 0 41000 -516.95272 -516.95272 -0.58967841 0.29765733 -3.666957 1.6002644 -516.95272 0 41100 -516.95272 -516.95272 -0.00020177423 -0.086707281 -0.0080208331 0.094122791 -516.95272 0 41200 -516.95272 -516.95272 0.00049455914 -0.0014355325 -0.00016610298 0.0030853129 -516.95272 0 41300 -516.95272 -516.95272 1.4845651e-07 7.6496711e-07 -4.2829204e-07 1.0869445e-07 -516.95272 0 41340 -516.95272 -516.95272 2.5328366e-08 3.9526318e-08 2.2477918e-08 1.3980862e-08 -516.95272 0 Loop time of 0.296867 on 1 procs for 459 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.95258861 -516.95271524 -516.95271524 Force two-norm initial, final = 0.174158 4.44904e-11 Force max component initial, final = 0.144714 3.1353e-11 Final line search alpha, max atom move = 1 3.1353e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21497 | 0.21497 | 0.21497 | 0.0 | 72.41 Neigh | 0.03552 | 0.03552 | 0.03552 | 0.0 | 11.96 Comm | 0.010988 | 0.010988 | 0.010988 | 0.0 | 3.70 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.03 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.15 Other | | 0.03486 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 41340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41340 -516.96909 -516.96909 -100.09301 -17.844246 -104.91199 -177.5228 -516.96909 0 41400 -516.96921 -516.96921 -0.26563926 -0.73023308 -1.2636659 1.1969813 -516.96921 0 41500 -516.96921 -516.96921 0.51315939 0.73313482 -0.80244793 1.6087913 -516.96921 0 41600 -516.96921 -516.96921 0.088583769 0.063306313 0.12092741 0.08151758 -516.96921 0 41679 -516.96921 -516.96921 -0.0021975214 0.002419916 -0.0044665606 -0.0045459197 -516.96921 0 Loop time of 0.298115 on 1 procs for 339 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.969090512 -516.969209065 -516.969209065 Force two-norm initial, final = 0.171068 5.48039e-06 Force max component initial, final = 0.140815 3.60588e-06 Final line search alpha, max atom move = 1 3.60588e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19208 | 0.19208 | 0.19208 | 0.0 | 64.43 Neigh | 0.041 | 0.041 | 0.041 | 0.0 | 13.75 Comm | 0.024025 | 0.024025 | 0.024025 | 0.0 | 8.06 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.11 Other | | 0.04063 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 41679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41679 -516.98553 -516.98553 -97.470965 -12.17573 -107.63129 -172.60587 -516.98553 0 41700 -516.98563 -516.98563 -18.146005 -42.115939 -24.479477 12.1574 -516.98563 0 41800 -516.98564 -516.98564 0.34820678 0.34969228 0.34853318 0.34639486 -516.98564 0 41900 -516.98564 -516.98564 0.023698336 -0.11295643 0.12281751 0.061233932 -516.98564 0 42000 -516.98564 -516.98564 0.020187355 0.014308384 0.0015012245 0.044752456 -516.98564 0 42100 -516.98564 -516.98564 5.6127086e-05 4.6960215e-05 5.8387164e-05 6.3033879e-05 -516.98564 0 42200 -516.98564 -516.98564 -7.8422695e-08 -2.5659354e-08 -1.0936969e-07 -1.0023904e-07 -516.98564 0 42222 -516.98564 -516.98564 1.1674984e-07 2.0247141e-07 7.012818e-08 7.7649938e-08 -516.98564 0 Loop time of 0.386754 on 1 procs for 543 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.985529981 -516.985640905 -516.985640905 Force two-norm initial, final = 0.168237 1.82185e-10 Force max component initial, final = 0.136906 1.60582e-10 Final line search alpha, max atom move = 1 1.60582e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32339 | 0.32339 | 0.32339 | 0.0 | 83.62 Neigh | 0.0097899 | 0.0097899 | 0.0097899 | 0.0 | 2.53 Comm | 0.012475 | 0.012475 | 0.012475 | 0.0 | 3.23 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.04 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.14 Other | | 0.04039 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 42222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42222 -517.00183 -517.00183 -95.048699 -7.1115092 -110.38139 -167.6532 -517.00183 0 42300 -517.00193 -517.00193 -8.4531412 -10.236322 -13.520478 -1.6026237 -517.00193 0 42400 -517.00193 -517.00193 -0.13287578 -0.17546948 -0.087373243 -0.13578463 -517.00193 0 42500 -517.00193 -517.00193 -0.00020470185 -0.0015123037 0.0019217679 -0.0010235698 -517.00193 0 42600 -517.00193 -517.00193 0.00015890824 0.0002813902 6.9865316e-06 0.000188348 -517.00193 0 42616 -517.00193 -517.00193 1.1232143e-05 4.5346389e-06 -0.00041237357 0.00044153537 -517.00193 0 Loop time of 0.247039 on 1 procs for 394 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.00182676 -517.001930463 -517.001930463 Force two-norm initial, final = 0.165619 5.09689e-07 Force max component initial, final = 0.132969 3.50187e-07 Final line search alpha, max atom move = 1 3.50187e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19937 | 0.19937 | 0.19937 | 0.0 | 80.70 Neigh | 0.0093408 | 0.0093408 | 0.0093408 | 0.0 | 3.78 Comm | 0.0092201 | 0.0092201 | 0.0092201 | 0.0 | 3.73 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.16 Other | | 0.02866 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 42616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42616 -517.0179 -517.0179 -92.825671 -2.6375443 -113.16896 -162.67051 -517.0179 0 42700 -517.018 -517.018 -3.2823558 -7.376669 -12.587343 10.116945 -517.018 0 42800 -517.018 -517.018 0.4745799 -0.046916938 0.92081895 0.54983768 -517.018 0 42900 -517.018 -517.018 0.046637985 0.036160106 -0.033234019 0.13698787 -517.018 0 43000 -517.018 -517.018 0.0013716747 0.00068594743 0.0020549958 0.0013740808 -517.018 0 43100 -517.018 -517.018 -4.8417953e-05 -4.6764488e-05 -3.8562824e-05 -5.9926547e-05 -517.018 0 43200 -517.018 -517.018 8.4589772e-09 -1.4354502e-08 2.744383e-08 1.2287604e-08 -517.018 0 43287 -517.018 -517.018 7.9699535e-09 9.1736597e-09 1.328736e-08 1.448841e-09 -517.018 0 Loop time of 0.384048 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.017902131 -517.017998975 -517.017998975 Force two-norm initial, final = 0.163196 1.34782e-11 Force max component initial, final = 0.12901 1.05375e-11 Final line search alpha, max atom move = 1 1.05375e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30623 | 0.30623 | 0.30623 | 0.0 | 79.74 Neigh | 0.007834 | 0.007834 | 0.007834 | 0.0 | 2.04 Comm | 0.016251 | 0.016251 | 0.016251 | 0.0 | 4.23 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.04 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.19 Other | | 0.05288 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 43287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43287 -517.03368 -517.03368 -90.792981 1.2503004 -115.98145 -157.64779 -517.03368 0 43300 -517.03375 -517.03375 -32.358701 -60.583905 23.014062 -59.506259 -517.03375 0 43400 -517.03377 -517.03377 -1.1810441 -5.4064351 -11.45382 13.317123 -517.03377 0 43500 -517.03377 -517.03377 0.025410814 0.02779957 0.022389138 0.026043734 -517.03377 0 43600 -517.03377 -517.03377 0.014465458 0.01665125 0.020710073 0.0060350515 -517.03377 0 43700 -517.03377 -517.03377 4.8122217e-06 0.00021532368 -0.00011239715 -8.8489862e-05 -517.03377 0 43746 -517.03377 -517.03377 -3.6753699e-07 2.2890165e-06 2.97727e-06 -6.3688975e-06 -517.03377 0 Loop time of 0.278364 on 1 procs for 459 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.033678848 -517.033769166 -517.033769166 Force two-norm initial, final = 0.160936 5.92895e-09 Force max component initial, final = 0.125019 5.05067e-09 Final line search alpha, max atom move = 1 5.05067e-09 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22675 | 0.22675 | 0.22675 | 0.0 | 81.46 Neigh | 0.0074534 | 0.0074534 | 0.0074534 | 0.0 | 2.68 Comm | 0.010337 | 0.010337 | 0.010337 | 0.0 | 3.71 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.16 Other | | 0.03328 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 43746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43746 -517.04908 -517.04908 -88.944132 4.5586117 -118.81345 -152.57756 -517.04908 0 43800 -517.04916 -517.04916 2.8767374 -4.5710817 8.7095169 4.491777 -517.04916 0 43900 -517.04917 -517.04917 0.011944476 -0.0093480677 0.045903988 -0.0007224919 -517.04917 0 44000 -517.04917 -517.04917 0.0031553293 0.0029649246 0.0078833416 -0.0013822783 -517.04917 0 44100 -517.04917 -517.04917 -1.2592686e-06 -9.9267651e-06 -9.5767613e-05 0.00010191657 -517.04917 0 44192 -517.04917 -517.04917 4.7331292e-09 1.0955521e-07 3.9669516e-08 -1.3502534e-07 -517.04917 0 Loop time of 0.483893 on 1 procs for 446 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 = -517.049081127 -517.049165222 -517.049165222 Force two-norm initial, final = 0.158817 1.95134e-10 Force max component initial, final = 0.120991 1.07072e-10 Final line search alpha, max atom move = 1 1.07072e-10 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38596 | 0.38596 | 0.38596 | 0.0 | 79.76 Neigh | 0.030257 | 0.030257 | 0.030257 | 0.0 | 6.25 Comm | 0.010392 | 0.010392 | 0.010392 | 0.0 | 2.15 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.09 Other | | 0.05678 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 44192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44192 -517.06403 -517.06403 -87.27293 7.2939585 -121.65811 -147.45463 -517.06403 0 44200 -517.06409 -517.06409 -10.479182 -20.504449 7.5582998 -18.491398 -517.06409 0 44300 -517.06411 -517.06411 0.29021172 -1.4276731 -0.37189937 2.6702076 -517.06411 0 44400 -517.06411 -517.06411 0.20173819 0.82561493 0.096941656 -0.317342 -517.06411 0 44500 -517.06411 -517.06411 -0.031693787 0.34283914 -0.056510397 -0.3814101 -517.06411 0 44600 -517.06411 -517.06411 -0.0097280225 -0.0095385607 -0.028150883 0.0085053765 -517.06411 0 44700 -517.06411 -517.06411 -0.00043555356 -0.0010270329 -0.0011427112 0.0008630834 -517.06411 0 44800 -517.06411 -517.06411 -8.0427583e-06 -8.9134037e-06 -5.2861875e-06 -9.9286837e-06 -517.06411 0 44900 -517.06411 -517.06411 -1.4210963e-08 1.5548673e-08 -1.4060992e-08 -4.412057e-08 -517.06411 0 44906 -517.06411 -517.06411 -2.3599317e-09 -8.9193212e-11 -2.1960816e-09 -4.7945202e-09 -517.06411 0 Loop time of 0.513443 on 1 procs for 714 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.06403461 -517.064112762 -517.064112762 Force two-norm initial, final = 0.156816 5.8104e-12 Force max component initial, final = 0.116923 3.80174e-12 Final line search alpha, max atom move = 1 3.80174e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43185 | 0.43185 | 0.43185 | 0.0 | 84.11 Neigh | 0.0069208 | 0.0069208 | 0.0069208 | 0.0 | 1.35 Comm | 0.02694 | 0.02694 | 0.02694 | 0.0 | 5.25 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.13 Other | | 0.04694 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9453 ave 9453 max 9453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9453 Ave neighs/atom = 81.4914 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 : 44906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44906 -517.07847 -517.07847 -85.773392 9.4630166 -124.50917 -142.27402 -517.07847 0 45000 -517.07854 -517.07854 3.9841567 2.800432 6.0139272 3.1381109 -517.07854 0 45100 -517.07854 -517.07854 0.12553649 0.10104132 0.12122438 0.15434376 -517.07854 0 45200 -517.07854 -517.07854 -0.004611544 -0.015075395 -0.022236081 0.023476844 -517.07854 0 45300 -517.07854 -517.07854 0.0002342661 -0.00066168884 -0.00041160294 0.0017760901 -517.07854 0 45400 -517.07854 -517.07854 -0.00011459247 0.00036271482 0.00015337158 -0.00085986381 -517.07854 0 45454 -517.07854 -517.07854 2.2246554e-06 -1.4481073e-05 -7.1846036e-06 2.8339643e-05 -517.07854 0 Loop time of 0.270332 on 1 procs for 548 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 = -517.078466368 -517.078538837 -517.078538837 Force two-norm initial, final = 0.154918 1.63374e-07 Force max component initial, final = 0.112809 4.18906e-08 Final line search alpha, max atom move = 1 4.18906e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21776 | 0.21776 | 0.21776 | 0.0 | 80.55 Neigh | 0.0059323 | 0.0059323 | 0.0059323 | 0.0 | 2.19 Comm | 0.011006 | 0.011006 | 0.011006 | 0.0 | 4.07 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.19 Other | | 0.03504 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9461 Ave neighs/atom = 81.5603 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 : 45454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45454 -517.0923 -517.0923 -84.439716 11.072585 -127.36054 -137.03119 -517.0923 0 45500 -517.09237 -517.09237 14.962666 14.422152 19.35946 11.106387 -517.09237 0 45600 -517.09237 -517.09237 -0.11550997 -0.078802419 -0.063325345 -0.20440214 -517.09237 0 45700 -517.09237 -517.09237 -0.057138894 -0.087757391 -0.10584486 0.022185565 -517.09237 0 45800 -517.09237 -517.09237 -0.03103839 0.0014820773 -0.015303438 -0.079293809 -517.09237 0 45900 -517.09237 -517.09237 -0.00066465188 -0.00096843227 -0.00019401871 -0.00083150467 -517.09237 0 46000 -517.09237 -517.09237 -0.0003333016 0.0001825769 -0.00065873334 -0.00052374837 -517.09237 0 46100 -517.09237 -517.09237 -9.0893337e-07 1.1214069e-07 -2.3818355e-06 -4.5710528e-07 -517.09237 0 46176 -517.09237 -517.09237 -2.9035897e-07 -2.8558627e-07 -2.0628823e-07 -3.792024e-07 -517.09237 0 Loop time of 0.570078 on 1 procs for 722 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.092304896 -517.092371925 -517.092371925 Force two-norm initial, final = 0.153108 5.59252e-10 Force max component initial, final = 0.108646 3.00651e-10 Final line search alpha, max atom move = 1 3.00651e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43295 | 0.43295 | 0.43295 | 0.0 | 75.95 Neigh | 0.0079362 | 0.0079362 | 0.0079362 | 0.0 | 1.39 Comm | 0.030732 | 0.030732 | 0.030732 | 0.0 | 5.39 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.01676 | 0.01676 | 0.01676 | 0.0 | 2.94 Other | | 0.08158 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9430 ave 9430 max 9430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9430 Ave neighs/atom = 81.2931 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 : 46176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46176 -517.10548 -517.10548 -83.266274 12.129716 -130.20628 -131.72226 -517.10548 0 46200 -517.10554 -517.10554 -6.279693 -4.8002269 -7.1896559 -6.849196 -517.10554 0 46300 -517.10554 -517.10554 0.31824285 0.22395434 0.39538792 0.33538628 -517.10554 0 46400 -517.10554 -517.10554 -0.0040231592 0.0030392345 0.0034990232 -0.018607735 -517.10554 0 46500 -517.10554 -517.10554 0.0057977772 0.0056589253 0.0081057727 0.0036286336 -517.10554 0 46600 -517.10554 -517.10554 2.9859574e-08 -3.5807501e-06 -3.4747976e-06 7.1451265e-06 -517.10554 0 46694 -517.10554 -517.10554 2.7396304e-08 2.4479863e-08 1.6378356e-08 4.1330692e-08 -517.10554 0 Loop time of 0.581724 on 1 procs for 518 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 = -517.105480123 -517.105542009 -517.105542009 Force two-norm initial, final = 0.151379 4.14843e-11 Force max component initial, final = 0.104432 3.27675e-11 Final line search alpha, max atom move = 1 3.27675e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44274 | 0.44274 | 0.44274 | 0.0 | 76.11 Neigh | 0.021607 | 0.021607 | 0.021607 | 0.0 | 3.71 Comm | 0.023544 | 0.023544 | 0.023544 | 0.0 | 4.05 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.09 Other | | 0.09323 | | | 16.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9430 ave 9430 max 9430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9430 Ave neighs/atom = 81.2931 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 : 46694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46694 -517.11792 -517.11792 -82.247627 12.641442 -133.0407 -126.34362 -517.11792 0 46700 -517.11796 -517.11796 -28.420437 -23.483531 -57.818808 -3.9589721 -517.11796 0 46800 -517.11798 -517.11798 0.21422419 0.12423924 0.20861571 0.30981763 -517.11798 0 46900 -517.11798 -517.11798 -0.0054857247 0.038700046 0.060234475 -0.1153917 -517.11798 0 47000 -517.11798 -517.11798 0.00018702301 0.0013173729 0.0012391225 -0.0019954264 -517.11798 0 47100 -517.11798 -517.11798 -5.4760122e-08 -3.6422451e-06 2.9252449e-06 5.5271988e-07 -517.11798 0 47158 -517.11798 -517.11798 3.3985865e-09 1.3825042e-08 -3.3691436e-09 -2.6013904e-10 -517.11798 0 Loop time of 0.49129 on 1 procs for 464 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 = -517.117923476 -517.117980308 -517.117980308 Force two-norm initial, final = 0.149725 4.06205e-11 Force max component initial, final = 0.105472 1.09594e-11 Final line search alpha, max atom move = 1 1.09594e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3633 | 0.3633 | 0.3633 | 0.0 | 73.95 Neigh | 0.037055 | 0.037055 | 0.037055 | 0.0 | 7.54 Comm | 0.0095224 | 0.0095224 | 0.0095224 | 0.0 | 1.94 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.09 Other | | 0.08087 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3180 ave 3180 max 3180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9430 ave 9430 max 9430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9430 Ave neighs/atom = 81.2931 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 : 47158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47158 -517.12957 -517.12957 -81.378257 12.615645 -135.85802 -120.8924 -517.12957 0 47200 -517.12962 -517.12962 -10.432129 0.18578415 -11.885996 -19.596175 -517.12962 0 47300 -517.12962 -517.12962 -0.26490399 -0.48065079 -0.44293835 0.12887717 -517.12962 0 47400 -517.12962 -517.12962 -0.25532212 -0.061214964 -0.64324024 -0.061511145 -517.12962 0 47500 -517.12962 -517.12962 -0.17076932 -0.43288716 -0.0087922099 -0.070628593 -517.12962 0 47600 -517.12962 -517.12962 0.00077913354 -0.003197192 -0.0025561125 0.0080907051 -517.12962 0 47700 -517.12962 -517.12962 0.00066589946 0.00092621788 0.001505897 -0.0004344165 -517.12962 0 47800 -517.12962 -517.12962 -7.5222887e-06 4.5614935e-06 -9.0319576e-06 -1.8096402e-05 -517.12962 0 47900 -517.12962 -517.12962 1.0945565e-08 1.2008191e-08 5.5128595e-09 1.5315645e-08 -517.12962 0 47912 -517.12962 -517.12962 2.8060687e-08 -7.1061482e-08 4.8785548e-09 1.5036499e-07 -517.12962 0 Loop time of 0.52532 on 1 procs for 754 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 = -517.129567696 -517.129619752 -517.129619752 Force two-norm initial, final = 0.148145 1.58789e-10 Force max component initial, final = 0.107701 1.192e-10 Final line search alpha, max atom move = 1 1.192e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44247 | 0.44247 | 0.44247 | 0.0 | 84.23 Neigh | 0.0051022 | 0.0051022 | 0.0051022 | 0.0 | 0.97 Comm | 0.027663 | 0.027663 | 0.027663 | 0.0 | 5.27 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.13 Other | | 0.0493 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 47912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47912 -517.14035 -517.14035 -80.652948 12.060011 -138.65283 -115.36603 -517.14035 0 48000 -517.14039 -517.14039 1.4909244 1.5345288 1.4856922 1.4525522 -517.14039 0 48100 -517.14039 -517.14039 0.049721716 -0.21539219 -0.12451139 0.48906872 -517.14039 0 48200 -517.14039 -517.14039 0.14359541 0.18808347 0.26111477 -0.018412004 -517.14039 0 48300 -517.14039 -517.14039 0.0024139121 -0.00021137866 0.019704854 -0.012251739 -517.14039 0 48317 -517.14039 -517.14039 -0.028671445 -0.047494363 -0.020711404 -0.017808568 -517.14039 0 Loop time of 0.424176 on 1 procs for 405 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.140347205 -517.140394693 -517.140394693 Force two-norm initial, final = 0.146643 4.35395e-05 Force max component initial, final = 0.109911 3.76465e-05 Final line search alpha, max atom move = 1 3.76465e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35274 | 0.35274 | 0.35274 | 0.0 | 83.16 Neigh | 0.007072 | 0.007072 | 0.007072 | 0.0 | 1.67 Comm | 0.021123 | 0.021123 | 0.021123 | 0.0 | 4.98 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.10 Other | | 0.04275 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9470 ave 9470 max 9470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9470 Ave neighs/atom = 81.6379 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 : 48317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48317 -517.1502 -517.1502 -79.356556 11.865547 -140.67452 -109.2607 -517.1502 0 48400 -517.15024 -517.15024 -1.2415704 4.9856776 -3.515461 -5.1949279 -517.15024 0 48500 -517.15024 -517.15024 -0.11493502 -0.061731365 -0.073080806 -0.20999289 -517.15024 0 48600 -517.15024 -517.15024 0.009605005 0.090189114 -0.023424751 -0.037949347 -517.15024 0 48700 -517.15024 -517.15024 -0.013636171 0.0098240175 -0.069750435 0.019017903 -517.15024 0 48800 -517.15024 -517.15024 0.00097111851 0.00077210252 0.0015532978 0.00058795525 -517.15024 0 48900 -517.15024 -517.15024 -0.00059950578 -0.00096849436 3.8636328e-06 -0.00083388661 -517.15024 0 48920 -517.15024 -517.15024 -0.0004772798 -0.00068305869 -6.3422621e-05 -0.00068535808 -517.15024 0 Loop time of 0.390643 on 1 procs for 603 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.150198428 -517.150241311 -517.150241311 Force two-norm initial, final = 0.144545 9.38997e-07 Force max component initial, final = 0.111509 5.43257e-07 Final line search alpha, max atom move = 1 5.43257e-07 Iterations, force evaluations = 603 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30722 | 0.30722 | 0.30722 | 0.0 | 78.64 Neigh | 0.021636 | 0.021636 | 0.021636 | 0.0 | 5.54 Comm | 0.011784 | 0.011784 | 0.011784 | 0.0 | 3.02 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.13 Other | | 0.04938 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9470 ave 9470 max 9470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9470 Ave neighs/atom = 81.6379 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 : 48920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48920 -517.15907 -517.15907 -72.51195 18.397798 -136.81879 -99.114853 -517.15907 0 49000 -517.15911 -517.15911 -0.52284194 -0.48500536 -0.56874876 -0.51477171 -517.15911 0 49100 -517.15911 -517.15911 0.13399195 0.11273792 -0.004366833 0.29360477 -517.15911 0 49200 -517.15911 -517.15911 -0.0029127279 -0.049488754 0.028054819 0.01269575 -517.15911 0 49300 -517.15911 -517.15911 -0.00023611183 -0.0023382015 -0.0018004917 0.0034303577 -517.15911 0 49325 -517.15911 -517.15911 0.0018614113 0.0008727002 0.00077037764 0.003941156 -517.15911 0 Loop time of 0.452483 on 1 procs for 405 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 = -517.159074255 -517.15911 -517.15911 Force two-norm initial, final = 0.137338 4.22097e-06 Force max component initial, final = 0.108448 3.12387e-06 Final line search alpha, max atom move = 1 3.12387e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34486 | 0.34486 | 0.34486 | 0.0 | 76.21 Neigh | 0.002316 | 0.002316 | 0.002316 | 0.0 | 0.51 Comm | 0.024133 | 0.024133 | 0.024133 | 0.0 | 5.33 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.010154 | 0.010154 | 0.010154 | 0.0 | 2.24 Other | | 0.07096 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9470 ave 9470 max 9470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9470 Ave neighs/atom = 81.6379 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 : 49325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49325 -517.16695 -517.16695 -64.123981 26.675785 -131.25864 -87.789085 -517.16695 0 49400 -517.16697 -517.16697 2.2930719 3.6604795 -2.4917751 5.7105114 -517.16697 0 49500 -517.16697 -517.16697 -0.038778722 -0.054447583 0.022029594 -0.083918178 -517.16697 0 49600 -517.16697 -517.16697 0.028662291 0.0023889336 0.018522957 0.065074981 -517.16697 0 49700 -517.16697 -517.16697 -0.0013909634 -0.022409526 0.014955399 0.003281237 -517.16697 0 49800 -517.16697 -517.16697 0.00077526032 0.00074658869 0.0011655636 0.00041362867 -517.16697 0 49900 -517.16697 -517.16697 4.0500217e-06 4.4366261e-06 4.6220404e-06 3.0913987e-06 -517.16697 0 49914 -517.16697 -517.16697 8.0450172e-06 1.6908681e-06 3.9717849e-05 -1.7273665e-05 -517.16697 0 Loop time of 0.64975 on 1 procs for 589 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.166945018 -517.166973656 -517.166973656 Force two-norm initial, final = 0.129129 3.47976e-08 Force max component initial, final = 0.104036 3.14808e-08 Final line search alpha, max atom move = 1 3.14808e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53063 | 0.53063 | 0.53063 | 0.0 | 81.67 Neigh | 0.0031168 | 0.0031168 | 0.0031168 | 0.0 | 0.48 Comm | 0.028291 | 0.028291 | 0.028291 | 0.0 | 4.35 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.09 Other | | 0.08703 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9470 ave 9470 max 9470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9470 Ave neighs/atom = 81.6379 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 : 49914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49914 -517.17379 -517.17379 -55.656605 34.88622 -125.52289 -76.333143 -517.17379 0 50000 -517.17381 -517.17381 -1.7175622 -1.9849879 0.16325781 -3.3309565 -517.17381 0 50100 -517.17381 -517.17381 -0.065250505 -0.061472602 -0.55743229 0.42315338 -517.17381 0 50200 -517.17381 -517.17381 -0.034410179 -0.037661777 0.1650481 -0.23061686 -517.17381 0 50300 -517.17381 -517.17381 0.013804223 0.034831603 -0.033644813 0.040225879 -517.17381 0 50400 -517.17381 -517.17381 2.5965063e-05 2.2111707e-05 3.929097e-05 1.6492512e-05 -517.17381 0 50500 -517.17381 -517.17381 2.2844924e-08 -5.4552606e-07 2.5041349e-07 3.6364734e-07 -517.17381 0 50572 -517.17381 -517.17381 4.640898e-09 2.8258165e-08 -1.1097793e-08 -3.2376784e-09 -517.17381 0 Loop time of 0.367958 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 = -517.173788615 -517.173810928 -517.173810928 Force two-norm initial, final = 0.121439 3.06832e-11 Force max component initial, final = 0.0994866 2.23954e-11 Final line search alpha, max atom move = 1 2.23954e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3076 | 0.3076 | 0.3076 | 0.0 | 83.60 Neigh | 0.0015371 | 0.0015371 | 0.0015371 | 0.0 | 0.42 Comm | 0.013355 | 0.013355 | 0.013355 | 0.0 | 3.63 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.17 Other | | 0.04475 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9470 ave 9470 max 9470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9470 Ave neighs/atom = 81.6379 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 : 50572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50572 -517.17959 -517.17959 -47.094373 43.053993 -119.60456 -64.732549 -517.17959 0 50600 -517.1796 -517.1796 1.910949 2.8028295 2.7221383 0.20787912 -517.1796 0 50700 -517.1796 -517.1796 -0.099137906 0.87892307 -0.47016414 -0.70617266 -517.1796 0 50800 -517.1796 -517.1796 -0.11845786 -0.60514024 0.54564368 -0.29587702 -517.1796 0 50900 -517.1796 -517.1796 -0.12956871 -0.13301824 0.084794812 -0.34048271 -517.1796 0 51000 -517.1796 -517.1796 0.016278495 0.019339994 0.013267131 0.01622836 -517.1796 0 51100 -517.1796 -517.1796 0.00060489698 0.00059793238 0.00080309172 0.00041366685 -517.1796 0 51200 -517.1796 -517.1796 1.4652367e-05 1.6222272e-05 9.8516679e-06 1.7883161e-05 -517.1796 0 51300 -517.1796 -517.1796 8.1870508e-09 6.4867782e-08 -7.2909463e-08 3.2602834e-08 -517.1796 0 51372 -517.1796 -517.1796 7.432226e-08 -3.285709e-09 1.3541931e-07 9.0833183e-08 -517.1796 0 Loop time of 0.497012 on 1 procs for 800 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 = -517.179588116 -517.179604936 -517.179604936 Force two-norm initial, final = 0.114403 1.2956e-10 Force max component initial, final = 0.0947929 1.07329e-10 Final line search alpha, max atom move = 1 1.07329e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38733 | 0.38733 | 0.38733 | 0.0 | 77.93 Neigh | 0.0021122 | 0.0021122 | 0.0021122 | 0.0 | 0.42 Comm | 0.042643 | 0.042643 | 0.042643 | 0.0 | 8.58 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.13 Other | | 0.06413 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9470 ave 9470 max 9470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9470 Ave neighs/atom = 81.6379 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 : 51372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51372 -517.18433 -517.18433 -38.429491 51.200825 -113.49956 -52.989741 -517.18433 0 51400 -517.18434 -517.18434 -0.9452707 -3.6371621 -2.6051834 3.4065334 -517.18434 0 51500 -517.18434 -517.18434 0.074030672 0.19530733 -0.23234432 0.25912901 -517.18434 0 51600 -517.18434 -517.18434 0.11891395 0.15185049 0.14481038 0.060080974 -517.18434 0 51700 -517.18434 -517.18434 -0.0019909517 0.049635723 -0.036340536 -0.019268043 -517.18434 0 51800 -517.18434 -517.18434 -0.0048570327 -0.031673378 0.002821706 0.014280574 -517.18434 0 51900 -517.18434 -517.18434 -0.00046629989 -4.4604438e-05 -0.0022950535 0.00094075833 -517.18434 0 52000 -517.18434 -517.18434 -1.0660319e-05 -1.4823132e-05 5.6552168e-06 -2.2813041e-05 -517.18434 0 52100 -517.18434 -517.18434 7.7142017e-07 6.7553763e-07 8.1017045e-07 8.2855244e-07 -517.18434 0 52200 -517.18434 -517.18434 -1.4041587e-07 -1.4269689e-07 -1.1557769e-07 -1.6297301e-07 -517.18434 0 52300 -517.18434 -517.18434 -3.4219559e-09 -8.5750405e-09 2.5452104e-09 -4.2360376e-09 -517.18434 0 52371 -517.18434 -517.18434 1.6940495e-08 -6.0062337e-09 1.2546377e-08 4.4281343e-08 -517.18434 0 Loop time of 0.581868 on 1 procs for 999 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.184331191 -517.18434336 -517.18434336 Force two-norm initial, final = 0.108197 4.26861e-11 Force max component initial, final = 0.089952 3.50941e-11 Final line search alpha, max atom move = 1 3.50941e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49493 | 0.49493 | 0.49493 | 0.0 | 85.06 Neigh | 0.0016811 | 0.0016811 | 0.0016811 | 0.0 | 0.29 Comm | 0.019506 | 0.019506 | 0.019506 | 0.0 | 3.35 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.03 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.15 Other | | 0.0647 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9470 ave 9470 max 9470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9470 Ave neighs/atom = 81.6379 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 : 52371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52371 -517.18801 -517.18801 -29.652162 59.350105 -107.20318 -41.103405 -517.18801 0 52400 -517.18802 -517.18802 -1.5206944 -0.17614754 -4.3920507 0.0061150576 -517.18802 0 52500 -517.18802 -517.18802 -0.082802191 -0.15218377 -0.13740689 0.04118409 -517.18802 0 52600 -517.18802 -517.18802 -0.0075347001 -0.018596301 0.011043772 -0.015051572 -517.18802 0 52700 -517.18802 -517.18802 -0.002621531 0.018166855 -0.01271826 -0.013313188 -517.18802 0 52746 -517.18802 -517.18802 -0.00039903504 -0.0038934543 -0.0029219829 0.0056183321 -517.18802 0 Loop time of 0.197509 on 1 procs for 375 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 = -517.188010191 -517.188018591 -517.188018591 Force two-norm initial, final = 0.10303 9.54121e-06 Force max component initial, final = 0.0849601 4.45258e-06 Final line search alpha, max atom move = 1 4.45258e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16667 | 0.16667 | 0.16667 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070035 | 0.0070035 | 0.0070035 | 0.0 | 3.55 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.17 Other | | 0.02345 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9470 ave 9470 max 9470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9470 Ave neighs/atom = 81.6379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52746 -517.19062 -517.19062 -20.75325 67.522377 -100.71488 -29.06725 -517.19062 0 52800 -517.19063 -517.19063 0.90196234 0.94615912 1.4260903 0.33363765 -517.19063 0 52900 -517.19063 -517.19063 -0.26453839 -0.69333983 -0.30478587 0.20451052 -517.19063 0 53000 -517.19063 -517.19063 -0.031740392 0.045529014 0.0054839402 -0.14623413 -517.19063 0 53100 -517.19063 -517.19063 -0.039406599 -0.047999641 -0.038263833 -0.031956324 -517.19063 0 53200 -517.19063 -517.19063 -0.00011586121 -0.00010202937 -0.00010266107 -0.00014289319 -517.19063 0 53300 -517.19063 -517.19063 -7.2819238e-08 6.4774341e-08 -1.2605757e-08 -2.706263e-07 -517.19063 0 53400 -517.19063 -517.19063 7.593921e-09 7.6671369e-09 8.4782217e-09 6.6364043e-09 -517.19063 0 53439 -517.19063 -517.19063 5.5887362e-09 4.1994907e-09 8.1659489e-09 4.400769e-09 -517.19063 0 Loop time of 0.447527 on 1 procs for 693 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.190622323 -517.190627874 -517.190627874 Force two-norm initial, final = 0.0991287 8.48459e-12 Force max component initial, final = 0.0798166 6.47171e-12 Final line search alpha, max atom move = 1 6.47171e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37628 | 0.37628 | 0.37628 | 0.0 | 84.08 Neigh | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.12 Comm | 0.012625 | 0.012625 | 0.012625 | 0.0 | 2.82 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.12 Other | | 0.05743 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9470 ave 9470 max 9470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9470 Ave neighs/atom = 81.6379 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 : 53439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53439 -517.19217 -517.19217 -11.736228 75.753637 -94.05483 -16.90749 -517.19217 0 53500 -517.19217 -517.19217 0.94676949 0.3609288 2.2131544 0.26622532 -517.19217 0 53600 -517.19217 -517.19217 0.082529235 0.042026596 0.18199689 0.023564216 -517.19217 0 53700 -517.19217 -517.19217 0.014184526 0.018150978 0.011631447 0.012771153 -517.19217 0 53800 -517.19217 -517.19217 0.017016536 0.0151691 0.015095358 0.020785149 -517.19217 0 53900 -517.19217 -517.19217 0.00032608415 0.00019306813 -3.6481813e-05 0.00082166612 -517.19217 0 54000 -517.19217 -517.19217 2.077636e-06 1.0982629e-06 3.1846473e-06 1.9499978e-06 -517.19217 0 54013 -517.19217 -517.19217 -5.6011359e-07 7.0420092e-07 -8.308467e-07 -1.553695e-06 -517.19217 0 Loop time of 0.497526 on 1 procs for 574 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.192169798 -517.192173474 -517.192173474 Force two-norm initial, final = 0.096749 1.5124e-09 Force max component initial, final = 0.0745376 1.23129e-09 Final line search alpha, max atom move = 1 1.23129e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44504 | 0.44504 | 0.44504 | 0.0 | 89.45 Neigh | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.16 Comm | 0.011576 | 0.011576 | 0.011576 | 0.0 | 2.33 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.11 Other | | 0.03943 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9470 ave 9470 max 9470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9470 Ave neighs/atom = 81.6379 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 : 54013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54013 -517.19266 -517.19266 -3.0184919 83.71101 -87.873422 -4.8930639 -517.19266 0 54100 -517.19266 -517.19266 -0.0010066095 0.0029986273 0.0079103696 -0.013928825 -517.19266 0 54200 -517.19266 -517.19266 0.0017273691 0.0025046019 -0.0002542275 0.0029317328 -517.19266 0 54300 -517.19266 -517.19266 -3.546005e-05 -3.2448837e-05 -2.1374944e-05 -5.2556367e-05 -517.19266 0 54400 -517.19266 -517.19266 -1.5547607e-07 -8.7749589e-06 -8.4848158e-06 1.6793347e-05 -517.19266 0 54493 -517.19266 -517.19266 -7.1967674e-09 1.4881832e-08 -3.1876281e-09 -3.3284507e-08 -517.19266 0 Loop time of 0.497258 on 1 procs for 480 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 = -517.192659772 -517.192662596 -517.192662596 Force two-norm initial, final = 0.0962666 2.92373e-11 Force max component initial, final = 0.0696384 2.63775e-11 Final line search alpha, max atom move = 1 2.63775e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44227 | 0.44227 | 0.44227 | 0.0 | 88.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089173 | 0.0089173 | 0.0089173 | 0.0 | 1.79 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.01 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.08 Other | | 0.0456 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9468 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9468 Ave neighs/atom = 81.6207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54493 -517.19212 -517.19212 4.2114934 -83.04922 89.718962 5.9647379 -517.19212 0 54500 -517.19213 -517.19213 0.3202039 -0.028303493 0.029600548 0.95931466 -517.19213 0 54600 -517.19213 -517.19213 0.015514123 0.021262214 0.007455091 0.017825064 -517.19213 0 54662 -517.19213 -517.19213 -0.0036617493 -0.0021463183 -0.0053751485 -0.0034637813 -517.19213 0 Loop time of 0.194966 on 1 procs for 169 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 = -517.192123135 -517.19212603 -517.19212603 Force two-norm initial, final = 0.097015 5.97393e-06 Force max component initial, final = 0.0711009 4.25956e-06 Final line search alpha, max atom move = 1 4.25956e-06 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17973 | 0.17973 | 0.17973 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034378 | 0.0034378 | 0.0034378 | 0.0 | 1.76 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.08 Other | | 0.01161 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9468 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9468 Ave neighs/atom = 81.6207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54662 -517.1905 -517.1905 13.805643 -74.667569 96.664489 19.42001 -517.1905 0 54700 -517.19051 -517.19051 0.69289604 1.3736956 -0.13566381 0.84065627 -517.19051 0 54800 -517.19051 -517.19051 0.046866412 0.11967816 0.1535915 -0.13267042 -517.19051 0 54900 -517.19051 -517.19051 0.0031263347 0.004339518 0.0025743092 0.0024651767 -517.19051 0 55000 -517.19051 -517.19051 0.00010976259 0.00011606406 8.2764341e-06 0.00020494728 -517.19051 0 55100 -517.19051 -517.19051 3.546259e-07 9.9371013e-07 4.615818e-08 2.4009381e-08 -517.19051 0 55147 -517.19051 -517.19051 -1.9771646e-08 4.3160141e-08 7.4986092e-09 -1.0997369e-07 -517.19051 0 Loop time of 0.490765 on 1 procs for 485 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 = -517.190504778 -517.19050868 -517.19050868 Force two-norm initial, final = 0.0981422 9.60615e-11 Force max component initial, final = 0.0766053 8.71529e-11 Final line search alpha, max atom move = 1 8.71529e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45256 | 0.45256 | 0.45256 | 0.0 | 92.21 Neigh | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.15 Comm | 0.0087419 | 0.0087419 | 0.0087419 | 0.0 | 1.78 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.09 Other | | 0.02821 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9468 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9468 Ave neighs/atom = 81.6207 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 : 55147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55147 -517.1878 -517.1878 23.36244 -66.332817 103.45602 32.964114 -517.1878 0 55200 -517.1878 -517.1878 -1.3661366 -2.4659862 -3.7001959 2.0677722 -517.1878 0 55300 -517.1878 -517.1878 -0.089678232 -0.02673052 -0.042970546 -0.19933363 -517.1878 0 55400 -517.1878 -517.1878 -0.019469116 -0.037369797 -0.019825471 -0.0012120798 -517.1878 0 55500 -517.1878 -517.1878 0.0003900325 0.00443766 -0.020484267 0.017216705 -517.1878 0 55600 -517.1878 -517.1878 -6.2169895e-07 1.721208e-07 -1.454e-06 -5.8321766e-07 -517.1878 0 55700 -517.1878 -517.1878 1.9802387e-08 1.9541965e-08 1.2883394e-08 2.6981802e-08 -517.1878 0 55739 -517.1878 -517.1878 -1.3959889e-09 -2.3377651e-09 3.5349237e-09 -5.3851252e-09 -517.1878 0 Loop time of 0.685638 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 = -517.187796322 -517.1878023 -517.1878023 Force two-norm initial, final = 0.101187 1.11461e-11 Force max component initial, final = 0.0819881 4.26769e-12 Final line search alpha, max atom move = 1 4.26769e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59354 | 0.59354 | 0.59354 | 0.0 | 86.57 Neigh | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.19 Comm | 0.01231 | 0.01231 | 0.01231 | 0.0 | 1.80 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.016706 | 0.016706 | 0.016706 | 0.0 | 2.44 Other | | 0.06168 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9468 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9468 Ave neighs/atom = 81.6207 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 : 55739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55739 -517.18399 -517.18399 32.734697 -58.082686 110.03724 46.249533 -517.18399 0 55800 -517.184 -517.184 -0.39867587 -0.15096054 -0.064936379 -0.9801307 -517.184 0 55900 -517.184 -517.184 -0.11939872 0.1989361 -0.12232969 -0.43480258 -517.184 0 56000 -517.184 -517.184 0.19628272 0.30020521 0.16502894 0.12361402 -517.184 0 56100 -517.184 -517.184 0.0076002225 0.016322361 -0.005760219 0.012238525 -517.184 0 56200 -517.184 -517.184 -0.00043897886 -0.0004417996 -0.00020586703 -0.00066926996 -517.184 0 56227 -517.184 -517.184 1.0317438e-06 3.8774272e-06 1.0532244e-05 -1.131444e-05 -517.184 0 Loop time of 0.568353 on 1 procs for 488 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 = -517.183994913 -517.184003966 -517.184003966 Force two-norm initial, final = 0.105855 2.20071e-08 Force max component initial, final = 0.0872048 8.96678e-09 Final line search alpha, max atom move = 1 8.96678e-09 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43251 | 0.43251 | 0.43251 | 0.0 | 76.10 Neigh | 0.0015302 | 0.0015302 | 0.0015302 | 0.0 | 0.27 Comm | 0.0833 | 0.0833 | 0.0833 | 0.0 | 14.66 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.09 Other | | 0.05042 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9468 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9468 Ave neighs/atom = 81.6207 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 : 56227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56227 -517.1791 -517.1791 41.939605 -49.887076 116.41901 59.286886 -517.1791 0 56300 -517.17912 -517.17912 -0.36121463 -0.38212043 -0.68623653 -0.015286946 -517.17912 0 56400 -517.17912 -517.17912 0.00035737795 -0.0001368091 0.00037468482 0.00083425814 -517.17912 0 56499 -517.17912 -517.17912 6.4248801e-05 3.7073108e-05 0.0002966871 -0.0001410138 -517.17912 0 Loop time of 0.304008 on 1 procs for 272 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 = -517.179102874 -517.179115947 -517.179115947 Force two-norm initial, final = 0.111849 2.69116e-07 Force max component initial, final = 0.092264 2.35125e-07 Final line search alpha, max atom move = 1 2.35125e-07 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2553 | 0.2553 | 0.2553 | 0.0 | 83.98 Neigh | 0.018431 | 0.018431 | 0.018431 | 0.0 | 6.06 Comm | 0.0068879 | 0.0068879 | 0.0068879 | 0.0 | 2.27 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.10 Other | | 0.02303 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9468 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9468 Ave neighs/atom = 81.6207 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 : 56499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56499 -517.17313 -517.17313 50.990293 -41.719296 122.607 72.083172 -517.17313 0 56500 -517.17313 -517.17313 -39.592564 -68.503959 -14.715845 -35.557888 -517.17313 0 56600 -517.17315 -517.17315 -0.16940865 -0.18437443 -0.12282758 -0.20102395 -517.17315 0 56700 -517.17315 -517.17315 0.00015481222 3.9944207e-05 0.00021858057 0.00020591189 -517.17315 0 56800 -517.17315 -517.17315 2.8931418e-07 7.4288186e-07 5.7828222e-07 -4.5322154e-07 -517.17315 0 56863 -517.17315 -517.17315 -5.2650749e-08 -5.718857e-07 7.1956305e-10 4.1321389e-07 -517.17315 0 Loop time of 0.207473 on 1 procs for 364 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 = -517.173127509 -517.173145486 -517.173145486 Force two-norm initial, final = 0.118886 5.75066e-10 Force max component initial, final = 0.0971703 4.53267e-10 Final line search alpha, max atom move = 1 4.53267e-10 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17293 | 0.17293 | 0.17293 | 0.0 | 83.35 Neigh | 0.00173 | 0.00173 | 0.00173 | 0.0 | 0.83 Comm | 0.0074868 | 0.0074868 | 0.0074868 | 0.0 | 3.61 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.03 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.16 Other | | 0.02492 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9468 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9468 Ave neighs/atom = 81.6207 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 : 56863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56863 -517.16608 -517.16608 59.899209 -33.554029 128.60574 84.645915 -517.16608 0 56900 -517.1661 -517.1661 8.5051512 11.751649 -5.178548 18.942352 -517.1661 0 57000 -517.1661 -517.1661 -0.18993854 0.038316422 -1.002229 0.39409695 -517.1661 0 57100 -517.1661 -517.1661 0.58186409 0.90391316 0.68714979 0.15452932 -517.1661 0 57200 -517.1661 -517.1661 -0.064014578 -0.50201003 0.30497652 0.0049897737 -517.1661 0 57300 -517.1661 -517.1661 0.00045150176 -0.0013072931 0.0013754078 0.0012863905 -517.1661 0 57400 -517.1661 -517.1661 7.4068088e-05 0.00013330751 3.9587738e-05 4.9309016e-05 -517.1661 0 57423 -517.1661 -517.1661 -1.739016e-05 -4.6036553e-05 5.7491135e-05 -6.3625062e-05 -517.1661 0 Loop time of 0.336451 on 1 procs for 560 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.166080911 -517.166104639 -517.166104639 Force two-norm initial, final = 0.126726 7.77192e-08 Force max component initial, final = 0.101927 5.0427e-08 Final line search alpha, max atom move = 1 5.0427e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28177 | 0.28177 | 0.28177 | 0.0 | 83.75 Neigh | 0.0022895 | 0.0022895 | 0.0022895 | 0.0 | 0.68 Comm | 0.011934 | 0.011934 | 0.011934 | 0.0 | 3.55 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.15 Other | | 0.03984 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9468 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9468 Ave neighs/atom = 81.6207 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 : 57423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57423 -517.15798 -517.15798 68.678684 -25.367031 134.42135 96.981738 -517.15798 0 57500 -517.15801 -517.15801 -0.24690407 -0.0028638214 -0.37341156 -0.36443682 -517.15801 0 57600 -517.15801 -517.15801 -0.00052069811 -0.0032944081 -0.0010748602 0.0028071739 -517.15801 0 57700 -517.15801 -517.15801 -2.6052353e-05 -0.00011478667 3.815797e-05 -1.5283606e-06 -517.15801 0 57800 -517.15801 -517.15801 -1.0579964e-06 -7.5564528e-07 -5.6549002e-07 -1.8528539e-06 -517.15801 0 57802 -517.15801 -517.15801 -1.7437435e-08 -6.6992415e-08 -6.8264205e-08 8.2944316e-08 -517.15801 0 Loop time of 0.417867 on 1 procs for 379 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 = -517.157979809 -517.158010089 -517.158010089 Force two-norm initial, final = 0.135172 2.36153e-10 Force max component initial, final = 0.10654 6.57409e-11 Final line search alpha, max atom move = 1 6.57409e-11 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33926 | 0.33926 | 0.33926 | 0.0 | 81.19 Neigh | 0.0029211 | 0.0029211 | 0.0029211 | 0.0 | 0.70 Comm | 0.0079317 | 0.0079317 | 0.0079317 | 0.0 | 1.90 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.08 Other | | 0.06733 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 57802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57802 -517.14885 -517.14885 77.338212 -17.137869 140.05606 109.09644 -517.14885 0 57900 -517.14888 -517.14888 -1.451274 -1.6012045 -1.8821646 -0.87045297 -517.14888 0 58000 -517.14888 -517.14888 0.36292435 0.79811613 0.94551389 -0.65485698 -517.14888 0 58100 -517.14888 -517.14888 0.0084125248 0.012965919 0.0019211374 0.010350518 -517.14888 0 58200 -517.14888 -517.14888 0.00024987836 0.00081527052 -0.00024888797 0.00018325253 -517.14888 0 58300 -517.14888 -517.14888 -2.3328688e-05 9.0748532e-05 1.865206e-05 -0.00017938666 -517.14888 0 58314 -517.14888 -517.14888 1.0008228e-05 9.8363564e-05 -8.1163036e-05 1.2824154e-05 -517.14888 0 Loop time of 0.571975 on 1 procs for 512 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 = -517.148845425 -517.148882978 -517.148882978 Force two-norm initial, final = 0.14407 1.15694e-07 Force max component initial, final = 0.11101 7.79693e-08 Final line search alpha, max atom move = 1 7.79693e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37632 | 0.37632 | 0.37632 | 0.0 | 65.79 Neigh | 0.015079 | 0.015079 | 0.015079 | 0.0 | 2.64 Comm | 0.047473 | 0.047473 | 0.047473 | 0.0 | 8.30 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.09 Other | | 0.1325 | | | 23.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 58314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58314 -517.13871 -517.13871 82.133413 -13.551946 141.59747 118.35471 -517.13871 0 58400 -517.13875 -517.13875 -1.2330762 -1.4167889 -1.4120295 -0.87041028 -517.13875 0 58500 -517.13875 -517.13875 -0.01831479 -0.0035855135 -0.044403461 -0.0069553942 -517.13875 0 58600 -517.13875 -517.13875 -0.0015384244 -0.0039148627 0.00082596741 -0.0015263779 -517.13875 0 58683 -517.13875 -517.13875 6.0420355e-05 0.00023589598 -0.00033178453 0.00027714961 -517.13875 0 Loop time of 0.226486 on 1 procs for 369 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 = -517.138709387 -517.13875327 -517.13875327 Force two-norm initial, final = 0.149733 8.16183e-07 Force max component initial, final = 0.112236 2.62987e-07 Final line search alpha, max atom move = 1 2.62987e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19151 | 0.19151 | 0.19151 | 0.0 | 84.56 Neigh | 0.0039284 | 0.0039284 | 0.0039284 | 0.0 | 1.73 Comm | 0.0073214 | 0.0073214 | 0.0073214 | 0.0 | 3.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.13 Other | | 0.02338 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 58683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58683 -517.12763 -517.12763 82.894222 -14.710289 138.80559 124.58737 -517.12763 0 58700 -517.12767 -517.12767 4.136819 4.7650767 8.5686873 -0.92330681 -517.12767 0 58800 -517.12768 -517.12768 -1.5770057 0.0080040387 -4.2447127 -0.49430842 -517.12768 0 58900 -517.12768 -517.12768 -0.058025357 0.031938265 -0.20078125 -0.0052330829 -517.12768 0 59000 -517.12768 -517.12768 3.2736061e-05 2.5964217e-05 3.1856875e-05 4.0387092e-05 -517.12768 0 59100 -517.12768 -517.12768 2.8419368e-08 -2.1491402e-08 8.4848202e-08 2.1901305e-08 -517.12768 0 59118 -517.12768 -517.12768 6.4934952e-09 4.3420193e-09 7.9006588e-09 7.2378075e-09 -517.12768 0 Loop time of 0.226293 on 1 procs for 435 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 = -517.127627756 -517.127676136 -517.127676136 Force two-norm initial, final = 0.151645 1.19134e-11 Force max component initial, final = 0.110028 6.26269e-12 Final line search alpha, max atom move = 1 6.26269e-12 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18651 | 0.18651 | 0.18651 | 0.0 | 82.42 Neigh | 0.0024986 | 0.0024986 | 0.0024986 | 0.0 | 1.10 Comm | 0.0087473 | 0.0087473 | 0.0087473 | 0.0 | 3.87 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.04 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.17 Other | | 0.02806 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 59118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59118 -517.11566 -517.11566 83.752656 -15.384782 135.96159 130.68116 -517.11566 0 59200 -517.11572 -517.11572 1.0306974 9.4480066 -2.5891777 -3.7667368 -517.11572 0 59300 -517.11572 -517.11572 0.0048803539 0.0028499167 0.0041810979 0.007610047 -517.11572 0 59400 -517.11572 -517.11572 4.9643606e-05 0.00019752569 8.9943462e-05 -0.00013853834 -517.11572 0 59500 -517.11572 -517.11572 -3.8232409e-08 -3.0630907e-07 -1.5225296e-06 1.7141415e-06 -517.11572 0 59536 -517.11572 -517.11572 3.2869001e-09 7.5738417e-09 -4.0227389e-09 6.3095974e-09 -517.11572 0 Loop time of 0.224477 on 1 procs for 418 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.115662452 -517.115715506 -517.115715506 Force two-norm initial, final = 0.153606 1.89585e-11 Force max component initial, final = 0.107778 6.00431e-12 Final line search alpha, max atom move = 1 6.00431e-12 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18349 | 0.18349 | 0.18349 | 0.0 | 81.74 Neigh | 0.004169 | 0.004169 | 0.004169 | 0.0 | 1.86 Comm | 0.0086024 | 0.0086024 | 0.0086024 | 0.0 | 3.83 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.03 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.16 Other | | 0.02778 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 59536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59536 -517.10288 -517.10288 84.735662 -15.540078 133.09125 136.65581 -517.10288 0 59600 -517.10294 -517.10294 -0.97662082 -1.5994234 -0.59613424 -0.73430485 -517.10294 0 59700 -517.10294 -517.10294 0.89926898 1.4549041 1.9986389 -0.75573599 -517.10294 0 59800 -517.10294 -517.10294 0.33920615 0.52884042 0.84864668 -0.35986865 -517.10294 0 59900 -517.10294 -517.10294 0.1183097 -0.19595266 0.56233278 -0.011451004 -517.10294 0 60000 -517.10294 -517.10294 3.9144399e-05 -7.9091147e-05 -3.8480132e-05 0.00023500448 -517.10294 0 60100 -517.10294 -517.10294 1.207709e-05 2.9692035e-06 2.355883e-05 9.7032356e-06 -517.10294 0 60200 -517.10294 -517.10294 -6.0175873e-09 -4.2409358e-09 -9.1284302e-09 -4.6833958e-09 -517.10294 0 60223 -517.10294 -517.10294 1.6603528e-09 1.5952786e-09 2.0358182e-09 1.3499616e-09 -517.10294 0 Loop time of 0.479066 on 1 procs for 687 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.102878995 -517.102936924 -517.102936924 Force two-norm initial, final = 0.155624 4.29847e-12 Force max component initial, final = 0.108334 1.6139e-12 Final line search alpha, max atom move = 1 1.6139e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37223 | 0.37223 | 0.37223 | 0.0 | 77.70 Neigh | 0.0052137 | 0.0052137 | 0.0052137 | 0.0 | 1.09 Comm | 0.013738 | 0.013738 | 0.013738 | 0.0 | 2.87 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.12 Other | | 0.08717 | | | 18.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 60223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60223 -517.08934 -517.08934 85.849428 -15.1679 130.2003 142.51589 -517.08934 0 60300 -517.08941 -517.08941 0.17706376 2.6850056 -5.3064246 3.1526103 -517.08941 0 60400 -517.08941 -517.08941 0.0041662593 0.0065194945 0.030559825 -0.024580541 -517.08941 0 60500 -517.08941 -517.08941 -1.5238236e-05 0.00025178612 -0.00039362173 9.6120897e-05 -517.08941 0 60600 -517.08941 -517.08941 -9.0246585e-08 6.6403373e-07 6.1517971e-07 -1.5499532e-06 -517.08941 0 60698 -517.08941 -517.08941 4.2408955e-10 -8.7990743e-10 1.362626e-09 7.895501e-10 -517.08941 0 Loop time of 0.222908 on 1 procs for 475 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 = -517.089344489 -517.089407414 -517.089407414 Force two-norm initial, final = 0.157693 3.12974e-12 Force max component initial, final = 0.112984 1.08028e-12 Final line search alpha, max atom move = 1 1.08028e-12 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18035 | 0.18035 | 0.18035 | 0.0 | 80.91 Neigh | 0.0041244 | 0.0041244 | 0.0041244 | 0.0 | 1.85 Comm | 0.0091586 | 0.0091586 | 0.0091586 | 0.0 | 4.11 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.17 Other | | 0.02884 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 60698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60698 -517.07513 -517.07513 87.100162 -14.260251 127.29418 148.26656 -517.07513 0 60700 -517.07513 -517.07513 -6.5456186 11.795474 -7.9751358 -23.457194 -517.07513 0 60800 -517.0752 -517.0752 0.66253302 2.5101116 -0.40920852 -0.11330401 -517.0752 0 60900 -517.0752 -517.0752 -0.00035652948 -0.00080166241 -0.006392839 0.006124913 -517.0752 0 60913 -517.0752 -517.0752 0.00056401757 0.00049725017 0.00036667109 0.00082813146 -517.0752 0 Loop time of 0.126776 on 1 procs for 215 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 = -517.075127469 -517.075195775 -517.075195775 Force two-norm initial, final = 0.159811 1.35193e-06 Force max component initial, final = 0.117549 6.56565e-07 Final line search alpha, max atom move = 1 6.56565e-07 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10094 | 0.10094 | 0.10094 | 0.0 | 79.62 Neigh | 0.0032313 | 0.0032313 | 0.0032313 | 0.0 | 2.55 Comm | 0.0052395 | 0.0052395 | 0.0052395 | 0.0 | 4.13 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.05 Modify | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.17 Other | | 0.01709 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9473 ave 9473 max 9473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9473 Ave neighs/atom = 81.6638 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 : 60913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60913 -517.0603 -517.0603 88.495042 -12.808355 124.3791 153.91438 -517.0603 0 61000 -517.06037 -517.06037 0.7550094 0.54694369 8.2962094 -6.5781248 -517.06037 0 61100 -517.06037 -517.06037 -0.0069467601 -0.01195749 -0.036473028 0.027590238 -517.06037 0 61200 -517.06037 -517.06037 -0.0011434971 -0.00064464405 -0.0012529756 -0.0015328717 -517.06037 0 61300 -517.06037 -517.06037 -2.7745031e-05 -4.5400401e-05 -0.00012204103 8.4206342e-05 -517.06037 0 61400 -517.06037 -517.06037 -1.5397415e-08 -8.0623025e-08 -2.8081021e-08 6.2511803e-08 -517.06037 0 61402 -517.06037 -517.06037 -2.5895033e-09 -5.6841514e-10 -4.8573914e-10 -6.7143557e-09 -517.06037 0 Loop time of 0.231704 on 1 procs for 489 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.060298276 -517.0603721 -517.0603721 Force two-norm initial, final = 0.161981 1.32469e-11 Force max component initial, final = 0.122032 5.32358e-12 Final line search alpha, max atom move = 1 5.32358e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18697 | 0.18697 | 0.18697 | 0.0 | 80.69 Neigh | 0.0049181 | 0.0049181 | 0.0049181 | 0.0 | 2.12 Comm | 0.0095043 | 0.0095043 | 0.0095043 | 0.0 | 4.10 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.04 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.18 Other | | 0.02982 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 61402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61402 -517.04493 -517.04493 90.038766 -10.80638 121.4597 159.46298 -517.04493 0 61500 -517.04501 -517.04501 -1.8822146 5.8906187 -17.1448 5.607538 -517.04501 0 61600 -517.04501 -517.04501 -0.057734955 0.11393696 -0.1051108 -0.18203102 -517.04501 0 61700 -517.04501 -517.04501 -0.031386197 -0.023940885 -0.053999727 -0.01621798 -517.04501 0 61800 -517.04501 -517.04501 0.0019266595 0.0013539176 0.0019413565 0.0024847044 -517.04501 0 61900 -517.04501 -517.04501 2.6729318e-08 -5.6109854e-09 4.6350047e-09 8.1163934e-08 -517.04501 0 62000 -517.04501 -517.04501 7.2742065e-09 7.0541083e-09 9.9229817e-09 4.8455296e-09 -517.04501 0 62002 -517.04501 -517.04501 1.1865617e-08 8.6752587e-09 9.8927564e-09 1.7028836e-08 -517.04501 0 Loop time of 0.305373 on 1 procs for 600 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 = -517.044928457 -517.045008047 -517.045008047 Force two-norm initial, final = 0.164209 1.85271e-11 Force max component initial, final = 0.126438 1.35022e-11 Final line search alpha, max atom move = 1 1.35022e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24626 | 0.24626 | 0.24626 | 0.0 | 80.64 Neigh | 0.006973 | 0.006973 | 0.006973 | 0.0 | 2.28 Comm | 0.012262 | 0.012262 | 0.012262 | 0.0 | 4.02 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.04 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.18 Other | | 0.03921 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 62002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62002 -517.02909 -517.02909 91.739688 -8.2452993 118.54306 164.9213 -517.02909 0 62100 -517.02918 -517.02918 -0.68213392 0.34645583 -1.6074132 -0.78544443 -517.02918 0 62182 -517.02918 -517.02918 0.028098558 0.051658801 0.022709942 0.0099269305 -517.02918 0 Loop time of 0.182668 on 1 procs for 180 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 = -517.02909116 -517.029176769 -517.029176769 Force two-norm initial, final = 0.166507 4.56786e-05 Force max component initial, final = 0.130772 4.09652e-05 Final line search alpha, max atom move = 1 4.09652e-05 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095558 | 0.095558 | 0.095558 | 0.0 | 52.31 Neigh | 0.022956 | 0.022956 | 0.022956 | 0.0 | 12.57 Comm | 0.019725 | 0.019725 | 0.019725 | 0.0 | 10.80 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.01 Modify | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.08 Other | | 0.04427 | | | 24.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 62182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62182 -517.01286 -517.01286 93.632145 -5.0667354 115.65767 170.3055 -517.01286 0 62200 -517.01294 -517.01294 10.273269 14.822275 -1.90218 17.899712 -517.01294 0 62300 -517.01295 -517.01295 0.25831211 0.099393036 0.33386943 0.34167387 -517.01295 0 62400 -517.01295 -517.01295 0.0030774626 -0.0087262228 0.00033620612 0.017622405 -517.01295 0 62500 -517.01295 -517.01295 0.00013679441 0.00029164471 -8.9620838e-05 0.00020835936 -517.01295 0 62600 -517.01295 -517.01295 1.8177889e-07 1.5171326e-06 6.7542468e-07 -1.6472206e-06 -517.01295 0 62685 -517.01295 -517.01295 -2.3915525e-08 -9.0231409e-09 -2.1294741e-08 -4.1428693e-08 -517.01295 0 Loop time of 0.335221 on 1 procs for 503 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.012861009 -517.01295292 -517.01295292 Force two-norm initial, final = 0.168904 4.07543e-11 Force max component initial, final = 0.135049 3.28523e-11 Final line search alpha, max atom move = 1 3.28523e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2869 | 0.2869 | 0.2869 | 0.0 | 85.59 Neigh | 0.0057979 | 0.0057979 | 0.0057979 | 0.0 | 1.73 Comm | 0.010171 | 0.010171 | 0.010171 | 0.0 | 3.03 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.13 Other | | 0.03182 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 62685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62685 -516.99631 -516.99631 95.638842 -1.4184509 112.74177 175.5932 -516.99631 0 62700 -516.99639 -516.99639 -10.140646 36.715671 -47.629406 -19.508203 -516.99639 0 62800 -516.99641 -516.99641 -1.2997887 -2.7487023 -4.697746 3.5470824 -516.99641 0 62900 -516.99641 -516.99641 -0.22507845 -1.0774596 0.973193 -0.57096871 -516.99641 0 63000 -516.99641 -516.99641 0.10090203 0.32307563 -0.017849316 -0.0025202196 -516.99641 0 63100 -516.99641 -516.99641 -0.0052241267 -0.0033914246 -0.0036504264 -0.0086305289 -516.99641 0 63200 -516.99641 -516.99641 -2.3739653e-05 -8.7228543e-05 -9.8735323e-05 0.00011474491 -516.99641 0 63244 -516.99641 -516.99641 -5.6267931e-06 -4.4582287e-05 -5.7927195e-05 8.5629102e-05 -516.99641 0 Loop time of 0.294009 on 1 procs for 559 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.996314151 -516.996412669 -516.996412669 Force two-norm initial, final = 0.171374 8.9703e-08 Force max component initial, final = 0.139249 6.79063e-08 Final line search alpha, max atom move = 1 6.79063e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24346 | 0.24346 | 0.24346 | 0.0 | 82.81 Neigh | 0.004005 | 0.004005 | 0.004005 | 0.0 | 1.36 Comm | 0.010885 | 0.010885 | 0.010885 | 0.0 | 3.70 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.04 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.16 Other | | 0.03508 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 63244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63244 -516.97953 -516.97953 97.85131 2.8615978 109.86994 180.82239 -516.97953 0 63300 -516.97963 -516.97963 -4.8419983 -7.5544066 -6.0848341 -0.88675433 -516.97963 0 63400 -516.97963 -516.97963 -0.067427381 0.29931002 0.31623637 -0.81782853 -516.97963 0 63478 -516.97963 -516.97963 -0.065394971 -0.057300518 -0.080657773 -0.058226622 -516.97963 0 Loop time of 0.234182 on 1 procs for 234 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 = -516.979528262 -516.979633726 -516.979633726 Force two-norm initial, final = 0.173983 9.72693e-05 Force max component initial, final = 0.143404 6.39693e-05 Final line search alpha, max atom move = 1 6.39693e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17277 | 0.17277 | 0.17277 | 0.0 | 73.78 Neigh | 0.007061 | 0.007061 | 0.007061 | 0.0 | 3.02 Comm | 0.024763 | 0.024763 | 0.024763 | 0.0 | 10.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.08 Other | | 0.02936 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 63478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63478 -516.96258 -516.96258 100.18347 7.6712762 106.94571 185.93341 -516.96258 0 63500 -516.96268 -516.96268 -6.7286966 -1.1384193 -15.746902 -3.3007686 -516.96268 0 63600 -516.9627 -516.9627 0.02778495 -1.9187326 2.3721357 -0.37004828 -516.9627 0 63700 -516.9627 -516.9627 0.017771395 0.014429129 0.015661975 0.023223082 -516.9627 0 63800 -516.9627 -516.9627 4.5607634e-05 3.6736606e-05 7.7758494e-05 2.2327801e-05 -516.9627 0 63900 -516.9627 -516.9627 -1.1856245e-07 -1.7220012e-07 -7.2748251e-08 -1.1073898e-07 -516.9627 0 63990 -516.9627 -516.9627 2.3301501e-09 3.8281592e-09 1.877921e-09 1.2843699e-09 -516.9627 0 Loop time of 0.291325 on 1 procs for 512 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 = -516.962582544 -516.962695389 -516.962695389 Force two-norm initial, final = 0.176673 7.73837e-12 Force max component initial, final = 0.147466 3.03638e-12 Final line search alpha, max atom move = 1 3.03638e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22422 | 0.22422 | 0.22422 | 0.0 | 76.97 Neigh | 0.020777 | 0.020777 | 0.020777 | 0.0 | 7.13 Comm | 0.011032 | 0.011032 | 0.011032 | 0.0 | 3.79 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.04 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.16 Other | | 0.03471 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 63990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63990 -516.94556 -516.94556 102.83967 13.19122 104.21803 191.10976 -516.94556 0 64000 -516.94565 -516.94565 74.08809 91.116741 71.656201 59.491329 -516.94565 0 64100 -516.94568 -516.94568 -1.5772056 -2.579676 -1.4431921 -0.70874873 -516.94568 0 64200 -516.94568 -516.94568 -0.0021271925 -0.0021045031 -0.000285674 -0.0039914004 -516.94568 0 64212 -516.94568 -516.94568 -0.046753545 -0.047954469 -0.036271694 -0.056034471 -516.94568 0 Loop time of 0.115921 on 1 procs for 222 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.945558066 -516.945678595 -516.945678595 Force two-norm initial, final = 0.179681 6.57296e-05 Force max component initial, final = 0.151581 4.44448e-05 Final line search alpha, max atom move = 1 4.44448e-05 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087933 | 0.087933 | 0.087933 | 0.0 | 75.86 Neigh | 0.0089154 | 0.0089154 | 0.0089154 | 0.0 | 7.69 Comm | 0.0050149 | 0.0050149 | 0.0050149 | 0.0 | 4.33 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.04 Modify | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.15 Other | | 0.01383 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 64212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64212 -516.92854 -516.92854 105.58476 19.207284 101.41585 196.13116 -516.92854 0 64300 -516.92867 -516.92867 -0.38645846 0.92860315 -1.2785371 -0.80944139 -516.92867 0 64400 -516.92867 -516.92867 -0.00060701293 0.00049076043 -0.0010495877 -0.0012622115 -516.92867 0 64500 -516.92867 -516.92867 -5.4263176e-05 -7.0481393e-05 -3.3357654e-05 -5.8950481e-05 -516.92867 0 64594 -516.92867 -516.92867 -2.4727777e-07 5.9885731e-07 -3.7311555e-07 -9.6757507e-07 -516.92867 0 Loop time of 0.192771 on 1 procs for 382 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.928537223 -516.928666003 -516.928666003 Force two-norm initial, final = 0.182777 9.55735e-10 Force max component initial, final = 0.155574 7.675e-10 Final line search alpha, max atom move = 1 7.675e-10 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15266 | 0.15266 | 0.15266 | 0.0 | 79.19 Neigh | 0.0067761 | 0.0067761 | 0.0067761 | 0.0 | 3.52 Comm | 0.0080659 | 0.0080659 | 0.0080659 | 0.0 | 4.18 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.03 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.17 Other | | 0.02489 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 64594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64594 -516.9116 -516.9116 109.03343 26.640931 98.73596 201.72341 -516.9116 0 64600 -516.9117 -516.9117 -8.6520462 -52.881055 0.023057525 26.901859 -516.9117 0 64700 -516.91174 -516.91174 1.3532926 2.243404 1.0684512 0.74802263 -516.91174 0 64800 -516.91174 -516.91174 2.4533288 -0.36769792 4.4806554 3.247029 -516.91174 0 64900 -516.91174 -516.91174 0.039732051 0.04184767 0.02617567 0.051172814 -516.91174 0 65000 -516.91174 -516.91174 0.0020111091 0.0013703147 0.00289731 0.0017657026 -516.91174 0 65100 -516.91174 -516.91174 2.6059034e-05 3.5394908e-05 2.4413936e-05 1.8368259e-05 -516.91174 0 65200 -516.91174 -516.91174 1.4081103e-08 9.8097597e-09 2.1760076e-08 1.0673475e-08 -516.91174 0 65213 -516.91174 -516.91174 -1.2599097e-08 -1.708152e-08 2.6430315e-08 -4.7146086e-08 -516.91174 0 Loop time of 0.314748 on 1 procs for 619 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.911603785 -516.911741789 -516.911741789 Force two-norm initial, final = 0.186655 4.6684e-11 Force max component initial, final = 0.16002 3.73998e-11 Final line search alpha, max atom move = 1 3.73998e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25169 | 0.25169 | 0.25169 | 0.0 | 79.97 Neigh | 0.0080633 | 0.0080633 | 0.0080633 | 0.0 | 2.56 Comm | 0.013009 | 0.013009 | 0.013009 | 0.0 | 4.13 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.04 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.18 Other | | 0.04129 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 65213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65213 -516.89484 -516.89484 113.32197 35.816058 96.075633 208.07423 -516.89484 0 65300 -516.89499 -516.89499 -1.0409462 3.0946549 -5.6423216 -0.57517188 -516.89499 0 65400 -516.89499 -516.89499 0.27048987 0.32709047 -0.1003435 0.58472263 -516.89499 0 65500 -516.89499 -516.89499 -0.00016908277 -0.00017859681 5.1342524e-05 -0.00037999402 -516.89499 0 65600 -516.89499 -516.89499 -3.0051955e-08 2.7753215e-07 -2.860876e-07 -8.1600413e-08 -516.89499 0 65606 -516.89499 -516.89499 1.2129166e-08 1.4748893e-07 -1.0573995e-07 -5.3614813e-09 -516.89499 0 Loop time of 0.340338 on 1 procs for 393 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 = -516.89483985 -516.894988952 -516.894988952 Force two-norm initial, final = 0.191567 3.94374e-10 Force max component initial, final = 0.165069 1.19576e-10 Final line search alpha, max atom move = 1 1.19576e-10 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25741 | 0.25741 | 0.25741 | 0.0 | 75.63 Neigh | 0.0086803 | 0.0086803 | 0.0086803 | 0.0 | 2.55 Comm | 0.020719 | 0.020719 | 0.020719 | 0.0 | 6.09 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.11 Other | | 0.0531 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 65606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65606 -516.87833 -516.87833 117.85145 45.614826 93.480714 214.45882 -516.87833 0 65700 -516.87849 -516.87849 7.3110904 17.00689 -3.0817013 8.0080825 -516.87849 0 65800 -516.87849 -516.87849 0.013440118 0.19612293 -0.13899738 -0.016805195 -516.87849 0 65827 -516.87849 -516.87849 0.012649391 0.010397425 0.008851408 0.01869934 -516.87849 0 Loop time of 0.138648 on 1 procs for 221 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 = -516.878329957 -516.878491069 -516.878491069 Force two-norm initial, final = 0.196934 1.89752e-05 Force max component initial, final = 0.170147 1.48359e-05 Final line search alpha, max atom move = 1 1.48359e-05 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10867 | 0.10867 | 0.10867 | 0.0 | 78.38 Neigh | 0.0078659 | 0.0078659 | 0.0078659 | 0.0 | 5.67 Comm | 0.0053971 | 0.0053971 | 0.0053971 | 0.0 | 3.89 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.04 Modify | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.16 Other | | 0.01643 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 65827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65827 -516.86216 -516.86216 122.60002 55.977045 90.969939 220.85309 -516.86216 0 65900 -516.86233 -516.86233 -7.0740444 -7.791773 -1.5431338 -11.887226 -516.86233 0 66000 -516.86233 -516.86233 0.10112315 0.08497247 0.11298454 0.10541243 -516.86233 0 66100 -516.86233 -516.86233 -0.0037724922 0.003226823 0.0036081817 -0.018152481 -516.86233 0 66200 -516.86233 -516.86233 -5.2016961e-07 8.0110691e-06 5.885146e-06 -1.5456724e-05 -516.86233 0 66241 -516.86233 -516.86233 8.4050219e-08 7.6351743e-08 1.0241726e-07 7.3381652e-08 -516.86233 0 Loop time of 0.212972 on 1 procs for 414 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 = -516.862160534 -516.86233458 -516.86233458 Force two-norm initial, final = 0.202752 4.81294e-10 Force max component initial, final = 0.175234 9.42119e-11 Final line search alpha, max atom move = 1 9.42119e-11 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16399 | 0.16399 | 0.16399 | 0.0 | 77.00 Neigh | 0.012867 | 0.012867 | 0.012867 | 0.0 | 6.04 Comm | 0.0089786 | 0.0089786 | 0.0089786 | 0.0 | 4.22 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.03 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.19 Other | | 0.02667 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9481 ave 9481 max 9481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9481 Ave neighs/atom = 81.7328 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 : 66241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66241 -516.84642 -516.84642 127.54152 66.882552 88.527017 227.21498 -516.84642 0 66300 -516.8466 -516.8466 -4.4226549 -4.3727942 -1.3828398 -7.5123307 -516.8466 0 66400 -516.84661 -516.84661 -0.58860141 -0.51374984 -0.33189599 -0.92015841 -516.84661 0 66500 -516.84661 -516.84661 -0.093826841 -0.00036046159 -0.081086608 -0.20003345 -516.84661 0 66600 -516.84661 -516.84661 -0.012119491 0.026249414 -0.078334152 0.015726266 -516.84661 0 66700 -516.84661 -516.84661 -4.8141094e-05 -2.7448775e-05 -4.4258022e-05 -7.2716484e-05 -516.84661 0 66800 -516.84661 -516.84661 1.1512753e-07 1.2468751e-07 8.3035192e-08 1.3765989e-07 -516.84661 0 66881 -516.84661 -516.84661 9.5715652e-09 -4.4138956e-10 1.0298224e-08 1.8857862e-08 -516.84661 0 Loop time of 0.329906 on 1 procs for 640 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 = -516.846420989 -516.846609079 -516.846609079 Force two-norm initial, final = 0.209 2.16951e-11 Force max component initial, final = 0.180296 1.49641e-11 Final line search alpha, max atom move = 1 1.49641e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26235 | 0.26235 | 0.26235 | 0.0 | 79.52 Neigh | 0.0095491 | 0.0095491 | 0.0095491 | 0.0 | 2.89 Comm | 0.013721 | 0.013721 | 0.013721 | 0.0 | 4.16 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.19 Other | | 0.04356 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9468 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9468 Ave neighs/atom = 81.6207 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 : 66881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66881 -516.8312 -516.8312 132.72684 78.375363 86.18961 233.61555 -516.8312 0 66900 -516.83138 -516.83138 10.613947 12.214074 10.457907 9.1698606 -516.83138 0 67000 -516.83141 -516.83141 0.066825943 0.11975288 -0.052746244 0.13347119 -516.83141 0 67100 -516.83141 -516.83141 -0.00033626983 0.003567705 -0.0066129023 0.0020363879 -516.83141 0 67200 -516.83141 -516.83141 -9.1472333e-05 -2.7593068e-05 -0.00013358 -0.00011324393 -516.83141 0 67300 -516.83141 -516.83141 -2.9184678e-08 -3.2971119e-08 -3.065815e-08 -2.3924766e-08 -516.83141 0 67386 -516.83141 -516.83141 9.5382898e-09 3.8112025e-08 1.1353278e-08 -2.0850434e-08 -516.83141 0 Loop time of 0.249333 on 1 procs for 505 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.831204272 -516.831407622 -516.831407622 Force two-norm initial, final = 0.215759 3.57912e-11 Force max component initial, final = 0.185391 3.02468e-11 Final line search alpha, max atom move = 1 3.02468e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19548 | 0.19548 | 0.19548 | 0.0 | 78.40 Neigh | 0.011181 | 0.011181 | 0.011181 | 0.0 | 4.48 Comm | 0.010504 | 0.010504 | 0.010504 | 0.0 | 4.21 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.04 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.17 Other | | 0.03167 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9456 ave 9456 max 9456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9456 Ave neighs/atom = 81.5172 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 : 67386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67386 -516.81661 -516.81661 138.15734 90.45883 83.960693 240.05251 -516.81661 0 67400 -516.81678 -516.81678 -9.6502618 -3.1312816 2.4252571 -28.244761 -516.81678 0 67500 -516.81683 -516.81683 0.72679847 0.46102716 0.39469353 1.3246747 -516.81683 0 67600 -516.81683 -516.81683 -0.0020956557 0.0054557058 -0.0041281754 -0.0076144975 -516.81683 0 67605 -516.81683 -516.81683 0.0022301035 0.0019514638 0.002139647 0.0025991997 -516.81683 0 Loop time of 0.123033 on 1 procs for 219 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 = -516.816607074 -516.816827113 -516.816827113 Force two-norm initial, final = 0.223042 4.1663e-06 Force max component initial, final = 0.190517 2.06291e-06 Final line search alpha, max atom move = 1 2.06291e-06 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091973 | 0.091973 | 0.091973 | 0.0 | 74.75 Neigh | 0.010087 | 0.010087 | 0.010087 | 0.0 | 8.20 Comm | 0.0053 | 0.0053 | 0.0053 | 0.0 | 4.31 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.04 Modify | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.16 Other | | 0.01543 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9448 Ave neighs/atom = 81.4483 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 : 67605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67605 -516.80273 -516.80273 143.85072 103.15049 81.855228 246.54643 -516.80273 0 67700 -516.80297 -516.80297 0.17170874 -0.73189478 0.92425501 0.32276599 -516.80297 0 67800 -516.80297 -516.80297 -0.579223 -0.59682307 -0.62768968 -0.51315624 -516.80297 0 67900 -516.80297 -516.80297 -2.8619005e-05 -1.0584486e-05 -5.0034022e-05 -2.5238506e-05 -516.80297 0 68000 -516.80297 -516.80297 -8.5156886e-08 -3.3250337e-06 2.0432164e-06 1.0263467e-06 -516.80297 0 68081 -516.80297 -516.80297 3.3413053e-08 -3.9079006e-09 -7.084651e-08 1.7499357e-07 -516.80297 0 Loop time of 0.27431 on 1 procs for 476 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.802730376 -516.802968773 -516.802968773 Force two-norm initial, final = 0.230882 1.53571e-10 Force max component initial, final = 0.19569 1.38901e-10 Final line search alpha, max atom move = 1 1.38901e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19739 | 0.19739 | 0.19739 | 0.0 | 71.96 Neigh | 0.012674 | 0.012674 | 0.012674 | 0.0 | 4.62 Comm | 0.02231 | 0.02231 | 0.02231 | 0.0 | 8.13 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.15 Other | | 0.04145 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9448 Ave neighs/atom = 81.4483 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 : 68081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68081 -516.78968 -516.78968 149.81754 116.4624 79.880853 253.10935 -516.78968 0 68100 -516.7899 -516.7899 7.6852625 40.358973 2.552504 -19.855689 -516.7899 0 68200 -516.78994 -516.78994 0.046662652 -0.41145103 0.56041461 -0.00897563 -516.78994 0 68300 -516.78994 -516.78994 -0.53499544 -0.66554553 -0.11153734 -0.82790345 -516.78994 0 68400 -516.78994 -516.78994 0.02723752 0.070530481 -0.0042948032 0.015476881 -516.78994 0 68500 -516.78994 -516.78994 -3.7481338e-05 -0.00056369341 0.00035824683 9.3002566e-05 -516.78994 0 68600 -516.78994 -516.78994 -1.3417725e-06 -9.8408499e-06 -1.2174731e-05 1.7990264e-05 -516.78994 0 68700 -516.78994 -516.78994 1.1679667e-08 -1.5096303e-07 -3.9507393e-07 5.8107597e-07 -516.78994 0 68787 -516.78994 -516.78994 3.7099297e-09 -3.1199277e-09 7.3751429e-09 6.8745739e-09 -516.78994 0 Loop time of 0.484286 on 1 procs for 706 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 = -516.789680025 -516.789938732 -516.789938732 Force two-norm initial, final = 0.239303 9.44356e-12 Force max component initial, final = 0.200921 5.85516e-12 Final line search alpha, max atom move = 1 5.85516e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39983 | 0.39983 | 0.39983 | 0.0 | 82.56 Neigh | 0.0077794 | 0.0077794 | 0.0077794 | 0.0 | 1.61 Comm | 0.030574 | 0.030574 | 0.030574 | 0.0 | 6.31 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.12 Other | | 0.0454 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9448 Ave neighs/atom = 81.4483 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 : 68787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68787 -516.77757 -516.77757 156.08383 130.42092 78.059453 259.77111 -516.77757 0 68800 -516.77779 -516.77779 2.211699 -11.027281 19.766664 -2.1042851 -516.77779 0 68900 -516.77785 -516.77785 -0.88926714 -0.73286567 -1.0387043 -0.89623145 -516.77785 0 69000 -516.77785 -516.77785 -0.046271891 -0.041490686 -0.018203428 -0.07912156 -516.77785 0 69044 -516.77785 -516.77785 -0.024310691 -0.021661088 -0.024610111 -0.026660874 -516.77785 0 Loop time of 0.130966 on 1 procs for 257 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 = -516.777567418 -516.777848767 -516.777848767 Force two-norm initial, final = 0.248345 3.40709e-05 Force max component initial, final = 0.206232 2.11669e-05 Final line search alpha, max atom move = 1 2.11669e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10097 | 0.10097 | 0.10097 | 0.0 | 77.09 Neigh | 0.0082994 | 0.0082994 | 0.0082994 | 0.0 | 6.34 Comm | 0.0056648 | 0.0056648 | 0.0056648 | 0.0 | 4.33 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.17 Other | | 0.01576 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9448 Ave neighs/atom = 81.4483 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 : 69044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69044 -516.76651 -516.76651 162.64518 145.0267 76.38162 266.52722 -516.76651 0 69100 -516.76681 -516.76681 2.1337902 -0.17465552 2.3140405 4.2619857 -516.76681 0 69200 -516.76682 -516.76682 1.6756207 1.4459499 2.1850557 1.3958566 -516.76682 0 69300 -516.76682 -516.76682 0.92220193 2.1281249 1.3123965 -0.67391558 -516.76682 0 69400 -516.76682 -516.76682 0.39812185 0.867655 -0.76198168 1.0886922 -516.76682 0 69485 -516.76682 -516.76682 0.004521183 0.0019414083 -0.0063830872 0.018005228 -516.76682 0 Loop time of 0.371166 on 1 procs for 441 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.766510464 -516.766817239 -516.766817239 Force two-norm initial, final = 0.258011 2.00218e-05 Force max component initial, final = 0.211621 1.42967e-05 Final line search alpha, max atom move = 1 1.42967e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30412 | 0.30412 | 0.30412 | 0.0 | 81.94 Neigh | 0.012426 | 0.012426 | 0.012426 | 0.0 | 3.35 Comm | 0.010255 | 0.010255 | 0.010255 | 0.0 | 2.76 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.10 Other | | 0.04392 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9448 Ave neighs/atom = 81.4483 Neighbor list builds = 37 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 : 69485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69485 -516.75662 -516.75662 165.32964 154.53882 74.934278 266.51581 -516.75662 0 69500 -516.75687 -516.75687 -32.765372 -31.904943 -21.787115 -44.604057 -516.75687 0 69600 -516.75693 -516.75693 -1.9678217 -0.78769092 -1.4140182 -3.7017559 -516.75693 0 69700 -516.75693 -516.75693 0.0061060632 0.0012480848 0.0060660537 0.011004051 -516.75693 0 69800 -516.75693 -516.75693 -0.00067154455 -0.0014411759 -0.00094345579 0.00036999805 -516.75693 0 69900 -516.75693 -516.75693 -3.4466099e-08 -3.5452374e-07 -2.0089978e-07 4.5202523e-07 -516.75693 0 69907 -516.75693 -516.75693 4.8596781e-09 -8.7927193e-09 5.6470481e-09 1.7724705e-08 -516.75693 0 Loop time of 0.415217 on 1 procs for 422 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.756623049 -516.756932293 -516.756932293 Force two-norm initial, final = 0.261271 1.15228e-10 Force max component initial, final = 0.211639 2.23167e-11 Final line search alpha, max atom move = 1 2.23167e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29861 | 0.29861 | 0.29861 | 0.0 | 71.92 Neigh | 0.055346 | 0.055346 | 0.055346 | 0.0 | 13.33 Comm | 0.025559 | 0.025559 | 0.025559 | 0.0 | 6.16 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.09 Other | | 0.03526 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9448 Ave neighs/atom = 81.4483 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 : 69907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69907 -516.74786 -516.74786 160.1941 153.31678 73.640923 253.62459 -516.74786 0 70000 -516.74814 -516.74814 -3.6275286 -10.041623 -1.9460114 1.1050491 -516.74814 0 70100 -516.74814 -516.74814 -0.30413639 -0.082583135 -0.031489284 -0.79833675 -516.74814 0 70200 -516.74814 -516.74814 -0.034226459 0.028261236 -0.027267479 -0.10367313 -516.74814 0 70300 -516.74814 -516.74814 -0.0012735808 -0.0010500757 -0.0015656051 -0.0012050616 -516.74814 0 70400 -516.74814 -516.74814 -4.9436189e-06 4.8312857e-06 -7.5496187e-06 -1.2112524e-05 -516.74814 0 70464 -516.74814 -516.74814 -2.065438e-06 -1.8889349e-06 -1.7357079e-06 -2.5716712e-06 -516.74814 0 Loop time of 0.325026 on 1 procs for 557 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.747863094 -516.748143443 -516.748143443 Force two-norm initial, final = 0.251508 3.96057e-09 Force max component initial, final = 0.201429 2.04253e-09 Final line search alpha, max atom move = 1 2.04253e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27366 | 0.27366 | 0.27366 | 0.0 | 84.20 Neigh | 0.0056489 | 0.0056489 | 0.0056489 | 0.0 | 1.74 Comm | 0.010996 | 0.010996 | 0.010996 | 0.0 | 3.38 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.15 Other | | 0.03414 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9448 Ave neighs/atom = 81.4483 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 : 70464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70464 -516.74012 -516.74012 155.1996 151.95821 72.498802 241.14179 -516.74012 0 70500 -516.74035 -516.74035 -18.624349 -40.800193 -13.263145 -1.8097081 -516.74035 0 70600 -516.74037 -516.74037 -0.25448581 -4.1685792 3.7503177 -0.34519587 -516.74037 0 70700 -516.74037 -516.74037 1.5939282 1.966239 2.360522 0.45502366 -516.74037 0 70800 -516.74037 -516.74037 -0.11597233 -0.29555098 -0.53520966 0.48284365 -516.74037 0 70900 -516.74037 -516.74037 -9.7241813e-05 -0.00018099452 -0.00010653129 -4.199624e-06 -516.74037 0 71000 -516.74037 -516.74037 -4.6865089e-08 -2.6686123e-08 -4.4306976e-07 3.2916062e-07 -516.74037 0 71100 -516.74037 -516.74037 1.7089464e-08 -4.8250176e-09 1.7698606e-08 3.8394804e-08 -516.74037 0 71109 -516.74037 -516.74037 -1.4289165e-09 -2.7673152e-09 -1.989295e-09 4.698608e-10 -516.74037 0 Loop time of 0.383963 on 1 procs for 645 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.740116102 -516.740369823 -516.740369823 Force two-norm initial, final = 0.242091 5.44015e-12 Force max component initial, final = 0.191539 2.19822e-12 Final line search alpha, max atom move = 1 2.19822e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30213 | 0.30213 | 0.30213 | 0.0 | 78.69 Neigh | 0.011374 | 0.011374 | 0.011374 | 0.0 | 2.96 Comm | 0.013551 | 0.013551 | 0.013551 | 0.0 | 3.53 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.15 Other | | 0.0562 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9448 Ave neighs/atom = 81.4483 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 : 71109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71109 -516.73331 -516.73331 148.98798 148.37769 71.397901 227.18835 -516.73331 0 71200 -516.73353 -516.73353 6.5629094 27.310698 -1.119084 -6.502886 -516.73353 0 71300 -516.73353 -516.73353 0.25540426 0.97102714 0.13916974 -0.3439841 -516.73353 0 71400 -516.73354 -516.73354 0.33098688 0.31988316 1.050837 -0.37775951 -516.73354 0 71500 -516.73354 -516.73354 0.032507722 0.045902054 0.024133846 0.027487265 -516.73354 0 71600 -516.73354 -516.73354 -0.001422301 -0.0045097787 -0.002343155 0.0025860308 -516.73354 0 71700 -516.73354 -516.73354 3.02305e-07 -1.8197226e-06 3.5169568e-06 -7.903192e-07 -516.73354 0 71800 -516.73354 -516.73354 4.6007674e-09 1.0108928e-08 -1.3088485e-08 1.678186e-08 -516.73354 0 71866 -516.73354 -516.73354 -2.9140823e-09 -3.4844157e-10 -3.3756041e-09 -5.0182014e-09 -516.73354 0 Loop time of 0.474788 on 1 procs for 757 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 = -516.73330761 -516.73353506 -516.73353506 Force two-norm initial, final = 0.230853 6.40504e-12 Force max component initial, final = 0.180478 3.98666e-12 Final line search alpha, max atom move = 1 3.98666e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3494 | 0.3494 | 0.3494 | 0.0 | 73.59 Neigh | 0.025899 | 0.025899 | 0.025899 | 0.0 | 5.45 Comm | 0.03637 | 0.03637 | 0.03637 | 0.0 | 7.66 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.14 Other | | 0.06233 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9448 Ave neighs/atom = 81.4483 Neighbor list builds = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71866 -516.72738 -516.72738 140.52102 140.40385 70.308899 210.85031 -516.72738 0 71900 -516.72756 -516.72756 -4.4916794 -6.3338309 -2.9861932 -4.1550141 -516.72756 0 72000 -516.72758 -516.72758 -1.4054655 3.4706074 -4.9466594 -2.7403444 -516.72758 0 72100 -516.72758 -516.72758 0.017368854 -0.042093036 0.091917274 0.0022823249 -516.72758 0 72200 -516.72758 -516.72758 0.00018530175 0.00023396602 -0.00020078965 0.00052272887 -516.72758 0 72252 -516.72758 -516.72758 -3.3180543e-07 -2.0214275e-05 1.7766659e-05 1.4521994e-06 -516.72758 0 Loop time of 0.194528 on 1 procs for 386 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 = -516.727377665 -516.727576717 -516.727576717 Force two-norm initial, final = 0.216197 2.18251e-08 Force max component initial, final = 0.167519 1.6061e-08 Final line search alpha, max atom move = 1 1.6061e-08 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15241 | 0.15241 | 0.15241 | 0.0 | 78.35 Neigh | 0.0087681 | 0.0087681 | 0.0087681 | 0.0 | 4.51 Comm | 0.0081587 | 0.0081587 | 0.0081587 | 0.0 | 4.19 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.03 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.19 Other | | 0.02477 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9448 Ave neighs/atom = 81.4483 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 : 72252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72252 -516.72228 -516.72228 131.73877 131.46637 69.168636 194.5813 -516.72228 0 72300 -516.72244 -516.72244 -17.838182 12.220634 -8.305045 -57.430135 -516.72244 0 72400 -516.72245 -516.72245 -0.34812213 -0.52641929 -0.2991585 -0.21878859 -516.72245 0 72500 -516.72245 -516.72245 -0.0067357692 -0.0033538678 -0.011374568 -0.005478872 -516.72245 0 72564 -516.72245 -516.72245 -0.00036702297 -0.0047700047 0.0013606131 0.0023083227 -516.72245 0 Loop time of 0.146903 on 1 procs for 312 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 = -516.722276998 -516.722448467 -516.722448467 Force two-norm initial, final = 0.2012 4.38226e-06 Force max component initial, final = 0.154611 3.79037e-06 Final line search alpha, max atom move = 1 3.79037e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11549 | 0.11549 | 0.11549 | 0.0 | 78.61 Neigh | 0.0066085 | 0.0066085 | 0.0066085 | 0.0 | 4.50 Comm | 0.0061452 | 0.0061452 | 0.0061452 | 0.0 | 4.18 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.17 Other | | 0.01836 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9448 Ave neighs/atom = 81.4483 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 : 72564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72564 -516.71795 -516.71795 119.07847 119.24644 63.199225 174.78974 -516.71795 0 72600 -516.71808 -516.71808 -10.598431 -19.329887 -2.6026303 -9.8627747 -516.71808 0 72700 -516.71809 -516.71809 0.022190919 0.58839876 -0.078908628 -0.44291737 -516.71809 0 72800 -516.71809 -516.71809 -0.0006288024 0.015833043 -0.015999627 -0.0017198232 -516.71809 0 72900 -516.71809 -516.71809 -1.2335654e-06 -1.3080473e-05 -1.2021841e-06 1.0581961e-05 -516.71809 0 73000 -516.71809 -516.71809 -2.3091567e-09 7.2679996e-08 -2.8488468e-08 -5.1118999e-08 -516.71809 0 73044 -516.71809 -516.71809 1.051696e-08 1.2777506e-08 -3.0502857e-09 2.1823661e-08 -516.71809 0 Loop time of 0.231981 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.717952679 -516.718091642 -516.718091642 Force two-norm initial, final = 0.181447 3.68063e-11 Force max component initial, final = 0.138899 1.73433e-11 Final line search alpha, max atom move = 1 1.73433e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18469 | 0.18469 | 0.18469 | 0.0 | 79.62 Neigh | 0.0072408 | 0.0072408 | 0.0072408 | 0.0 | 3.12 Comm | 0.0096056 | 0.0096056 | 0.0096056 | 0.0 | 4.14 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.04 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.17 Other | | 0.02998 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9448 Ave neighs/atom = 81.4483 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 : 73044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73044 -516.71432 -516.71432 105.0126 105.6822 55.534751 153.82086 -516.71432 0 73100 -516.71443 -516.71443 1.7463292 25.29271 -5.627042 -14.42668 -516.71443 0 73200 -516.71443 -516.71443 0.0064486936 0.026663137 -0.055662924 0.048345868 -516.71443 0 73300 -516.71443 -516.71443 4.0323512e-05 3.7175368e-05 -2.873845e-05 0.00011253362 -516.71443 0 73400 -516.71443 -516.71443 -2.5525851e-05 -3.0977666e-05 -2.3592917e-05 -2.200697e-05 -516.71443 0 73453 -516.71443 -516.71443 2.61533e-06 2.6719932e-06 2.3408466e-06 2.8331502e-06 -516.71443 0 Loop time of 0.206463 on 1 procs for 409 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 = -516.714322367 -516.714430435 -516.714430435 Force two-norm initial, final = 0.159973 3.62348e-09 Force max component initial, final = 0.122248 2.25171e-09 Final line search alpha, max atom move = 1 2.25171e-09 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16079 | 0.16079 | 0.16079 | 0.0 | 77.88 Neigh | 0.010244 | 0.010244 | 0.010244 | 0.0 | 4.96 Comm | 0.0086303 | 0.0086303 | 0.0086303 | 0.0 | 4.18 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.18 Other | | 0.02636 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9448 Ave neighs/atom = 81.4483 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 : 73453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73453 -516.71132 -516.71132 90.965821 91.934122 47.949397 133.01394 -516.71132 0 73500 -516.71139 -516.71139 -1.0839426 -2.2881053 -0.41225987 -0.55146259 -516.71139 0 73600 -516.7114 -516.7114 0.27257518 -0.20453625 1.1384474 -0.11618561 -516.7114 0 73700 -516.7114 -516.7114 -0.023460674 -0.01350651 -0.034290853 -0.022584659 -516.7114 0 73800 -516.7114 -516.7114 -0.00068870466 -0.0032607943 0.00048974104 0.00070493931 -516.7114 0 73900 -516.7114 -516.7114 -7.3881981e-05 -1.9647117e-05 -0.00026580476 6.3805931e-05 -516.7114 0 74000 -516.7114 -516.7114 -2.0627406e-05 -1.3640774e-05 -3.597879e-05 -1.2262654e-05 -516.7114 0 74041 -516.7114 -516.7114 1.1217286e-05 2.2970162e-05 -1.1329892e-06 1.1814684e-05 -516.7114 0 Loop time of 0.402168 on 1 procs for 588 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.711315241 -516.711396332 -516.711396332 Force two-norm initial, final = 0.138548 2.61508e-08 Force max component initial, final = 0.105721 1.82576e-08 Final line search alpha, max atom move = 1 1.82576e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30313 | 0.30313 | 0.30313 | 0.0 | 75.37 Neigh | 0.0062168 | 0.0062168 | 0.0062168 | 0.0 | 1.55 Comm | 0.011373 | 0.011373 | 0.011373 | 0.0 | 2.83 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.13 Other | | 0.08086 | | | 20.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9448 Ave neighs/atom = 81.4483 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 : 74041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74041 -516.70887 -516.70887 76.936367 78.028907 40.431953 112.34824 -516.70887 0 74100 -516.70893 -516.70893 -0.42646146 -1.0337628 -1.5562951 1.3106735 -516.70893 0 74200 -516.70893 -516.70893 0.091925259 0.1914476 0.10690751 -0.022579339 -516.70893 0 74251 -516.70893 -516.70893 0.0061697095 0.014887276 -0.020284886 0.023906738 -516.70893 0 Loop time of 0.131573 on 1 procs for 210 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.708871968 -516.708929936 -516.708929936 Force two-norm initial, final = 0.117166 2.77154e-05 Force max component initial, final = 0.0893021 1.90032e-05 Final line search alpha, max atom move = 1 1.90032e-05 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092441 | 0.092441 | 0.092441 | 0.0 | 70.26 Neigh | 0.0061007 | 0.0061007 | 0.0061007 | 0.0 | 4.64 Comm | 0.0044591 | 0.0044591 | 0.0044591 | 0.0 | 3.39 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.02 Modify | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.13 Other | | 0.02837 | | | 21.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9448 Ave neighs/atom = 81.4483 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 : 74251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74251 -516.70694 -516.70694 62.92819 64.00361 32.952335 91.828625 -516.70694 0 74300 -516.70698 -516.70698 -8.3883339 -1.2715424 -16.575721 -7.317738 -516.70698 0 74400 -516.70698 -516.70698 -0.0054012674 -0.012151791 -0.019232727 0.015180716 -516.70698 0 74500 -516.70698 -516.70698 -0.00060735319 -0.0024376724 -0.00056047104 0.0011760838 -516.70698 0 74600 -516.70698 -516.70698 -5.0969062e-06 -1.0615028e-05 -1.212318e-05 7.4474892e-06 -516.70698 0 74700 -516.70698 -516.70698 1.3832743e-08 2.1176596e-08 5.9713034e-09 1.4350331e-08 -516.70698 0 74744 -516.70698 -516.70698 5.030724e-09 1.06568e-08 1.2983427e-09 3.1370291e-09 -516.70698 0 Loop time of 0.218923 on 1 procs for 493 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 = -516.706942325 -516.706981157 -516.706981157 Force two-norm initial, final = 0.0958376 1.21636e-11 Force max component initial, final = 0.0729963 8.47152e-12 Final line search alpha, max atom move = 1 8.47152e-12 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17551 | 0.17551 | 0.17551 | 0.0 | 80.17 Neigh | 0.0038381 | 0.0038381 | 0.0038381 | 0.0 | 1.75 Comm | 0.0092733 | 0.0092733 | 0.0092733 | 0.0 | 4.24 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.04 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.21 Other | | 0.02976 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9448 Ave neighs/atom = 81.4483 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 : 74744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74744 -516.70549 -516.70549 48.920446 49.835963 25.561592 71.363784 -516.70549 0 74800 -516.70551 -516.70551 1.3773783 -1.9921064 -4.6648267 10.789068 -516.70551 0 74900 -516.70551 -516.70551 0.00013392251 0.0027584682 -0.005101176 0.0027444754 -516.70551 0 75000 -516.70551 -516.70551 0.0058104536 0.0055999657 0.0056031663 0.0062282289 -516.70551 0 75022 -516.70551 -516.70551 0.00064632832 0.00083740951 0.00049319735 0.0006083781 -516.70551 0 Loop time of 0.124896 on 1 procs for 278 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 = -516.705485374 -516.705508869 -516.705508869 Force two-norm initial, final = 0.074508 1.21034e-06 Force max component initial, final = 0.0567313 6.65721e-07 Final line search alpha, max atom move = 1 6.65721e-07 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099807 | 0.099807 | 0.099807 | 0.0 | 79.91 Neigh | 0.0028791 | 0.0028791 | 0.0028791 | 0.0 | 2.31 Comm | 0.0053468 | 0.0053468 | 0.0053468 | 0.0 | 4.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.19 Other | | 0.01659 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9448 ave 9448 max 9448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9448 Ave neighs/atom = 81.4483 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 : 75022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75022 -516.70447 -516.70447 34.9298 35.593804 18.189552 51.006044 -516.70447 0 75100 -516.70448 -516.70448 1.9639937 3.2040936 1.2823889 1.4054986 -516.70448 0 75200 -516.70448 -516.70448 -0.00031662822 -0.001479074 -0.00075241608 0.0012816054 -516.70448 0 75300 -516.70448 -516.70448 -2.1101545e-06 -2.4532132e-05 5.6023251e-05 -3.7821582e-05 -516.70448 0 75377 -516.70448 -516.70448 -1.1211496e-05 -1.1830451e-05 -9.7887067e-06 -1.2015331e-05 -516.70448 0 Loop time of 0.293433 on 1 procs for 355 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 = -516.704469121 -516.704481123 -516.704481123 Force two-norm initial, final = 0.0532214 1.55241e-08 Force max component initial, final = 0.0405494 9.5522e-09 Final line search alpha, max atom move = 1 9.5522e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24231 | 0.24231 | 0.24231 | 0.0 | 82.58 Neigh | 0.0041108 | 0.0041108 | 0.0041108 | 0.0 | 1.40 Comm | 0.023828 | 0.023828 | 0.023828 | 0.0 | 8.12 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.01 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.12 Other | | 0.0228 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9432 ave 9432 max 9432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9432 Ave neighs/atom = 81.3103 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 : 75377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75377 -516.70387 -516.70387 20.945564 21.282265 10.845204 30.709221 -516.70387 0 75400 -516.70387 -516.70387 3.6794434 3.532309 7.0458282 0.46019289 -516.70387 0 75500 -516.70388 -516.70388 -0.59542234 -1.7619969 0.36478723 -0.38905736 -516.70388 0 75600 -516.70388 -516.70388 -0.32415918 -0.36951638 0.22976338 -0.83272454 -516.70388 0 75700 -516.70388 -516.70388 -0.11313824 -0.17505353 -0.23677386 0.072412673 -516.70388 0 75782 -516.70388 -516.70388 1.9823774e-05 9.6885415e-05 -0.00014113596 0.00010372187 -516.70388 0 Loop time of 0.237031 on 1 procs for 405 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.703870745 -516.703875092 -516.703875092 Force two-norm initial, final = 0.0319558 6.62008e-07 Force max component initial, final = 0.0244143 1.30812e-07 Final line search alpha, max atom move = 1 1.30812e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15836 | 0.15836 | 0.15836 | 0.0 | 66.81 Neigh | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.42 Comm | 0.020616 | 0.020616 | 0.020616 | 0.0 | 8.70 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.03 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.15 Other | | 0.05664 | | | 23.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9432 ave 9432 max 9432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9432 Ave neighs/atom = 81.3103 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75782 -516.70368 -516.70368 6.9671228 6.9266539 3.5201153 10.454599 -516.70368 0 75800 -516.70368 -516.70368 0.45342701 0.43664562 0.84472058 0.078914836 -516.70368 0 75900 -516.70368 -516.70368 0.080905839 0.057850895 0.17023304 0.014633587 -516.70368 0 76000 -516.70368 -516.70368 0.088104221 0.20995233 0.051126261 0.0032340737 -516.70368 0 76100 -516.70368 -516.70368 0.016013989 -0.0054474817 0.031787636 0.021701813 -516.70368 0 76200 -516.70368 -516.70368 -0.00087805881 -0.00051144196 -0.00081963246 -0.001303102 -516.70368 0 76300 -516.70368 -516.70368 -2.2098192e-08 1.2522918e-07 -3.9277247e-08 -1.5224651e-07 -516.70368 0 Loop time of 0.217659 on 1 procs for 518 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 = -516.703676553 -516.703677078 -516.703677078 Force two-norm initial, final = 0.0107349 2.26263e-10 Force max component initial, final = 0.0083117 1.21041e-10 Final line search alpha, max atom move = 1 1.21041e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17773 | 0.17773 | 0.17773 | 0.0 | 81.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091674 | 0.0091674 | 0.0091674 | 0.0 | 4.21 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.05 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.20 Other | | 0.03021 | | | 13.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76300 -516.70388 -516.70388 -7.0089233 -7.4514737 -3.7956236 -9.7796725 -516.70388 0 76400 -516.70388 -516.70388 -0.029097932 -0.036243235 -0.045676833 -0.0053737262 -516.70388 0 76500 -516.70388 -516.70388 -0.0059067239 -0.010390013 -0.006392733 -0.00093742575 -516.70388 0 76600 -516.70388 -516.70388 -0.0024428015 -0.0014479883 -0.0060082701 0.00012785374 -516.70388 0 76700 -516.70388 -516.70388 -1.4395718e-05 -0.00062212978 -0.00018344794 0.00076239056 -516.70388 0 76762 -516.70388 -516.70388 -2.778131e-06 -2.6493034e-06 -2.7625075e-06 -2.9225821e-06 -516.70388 0 Loop time of 0.382003 on 1 procs for 462 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.703881979 -516.70388251 -516.70388251 Force two-norm initial, final = 0.0106392 3.8418e-09 Force max component initial, final = 0.00777516 2.32354e-09 Final line search alpha, max atom move = 1 2.32354e-09 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32832 | 0.32832 | 0.32832 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094111 | 0.0094111 | 0.0094111 | 0.0 | 2.46 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.10 Other | | 0.0438 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76762 -516.70449 -516.70449 -20.985188 -21.829081 -11.112234 -30.014248 -516.70449 0 76800 -516.7045 -516.7045 2.1074121 -0.53926129 2.6176024 4.2438953 -516.7045 0 76900 -516.7045 -516.7045 0.24006027 -0.36070775 0.42013792 0.66075065 -516.7045 0 77000 -516.7045 -516.7045 0.10459738 0.15790165 0.25873881 -0.10284832 -516.7045 0 77012 -516.7045 -516.7045 0.090013409 0.2559373 -0.031531785 0.045634714 -516.7045 0 Loop time of 0.134403 on 1 procs for 250 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.704491581 -516.704495946 -516.704495946 Force two-norm initial, final = 0.0318539 0.000223562 Force max component initial, final = 0.0238622 0.000203475 Final line search alpha, max atom move = 1 0.000203475 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11002 | 0.11002 | 0.11002 | 0.0 | 81.86 Neigh | 0.0021458 | 0.0021458 | 0.0021458 | 0.0 | 1.60 Comm | 0.0052235 | 0.0052235 | 0.0052235 | 0.0 | 3.89 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.04 Modify | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.18 Other | | 0.01672 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77012 -516.70552 -516.70552 -34.874283 -35.927703 -18.470845 -50.224302 -516.70552 0 77100 -516.70553 -516.70553 1.8410639 4.6287345 0.70945598 0.1850012 -516.70553 0 77200 -516.70553 -516.70553 0.0049109879 0.034095445 -0.010237321 -0.0091251607 -516.70553 0 77234 -516.70553 -516.70553 0.0073564581 -0.0051917746 0.006866268 0.020394881 -516.70553 0 Loop time of 0.098156 on 1 procs for 222 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 = -516.705518994 -516.705531074 -516.705531074 Force two-norm initial, final = 0.0529736 1.76702e-05 Force max component initial, final = 0.039929 1.6214e-05 Final line search alpha, max atom move = 1 1.6214e-05 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078433 | 0.078433 | 0.078433 | 0.0 | 79.91 Neigh | 0.0024021 | 0.0024021 | 0.0024021 | 0.0 | 2.45 Comm | 0.0042167 | 0.0042167 | 0.0042167 | 0.0 | 4.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.20 Other | | 0.01288 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 77234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77234 -516.70699 -516.70699 -48.941749 -50.497336 -25.779972 -70.547937 -516.70699 0 77300 -516.70701 -516.70701 2.3523249 3.3365856 -0.96201301 4.6824021 -516.70701 0 77400 -516.70701 -516.70701 -0.0030477404 -0.015236113 0.0043748012 0.0017180903 -516.70701 0 77500 -516.70701 -516.70701 0.0004571262 0.00064526244 0.00016830501 0.00055781115 -516.70701 0 77529 -516.70701 -516.70701 -4.3131462e-05 -5.4675726e-05 -2.7872108e-05 -4.6846554e-05 -516.70701 0 Loop time of 0.159295 on 1 procs for 295 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.706987175 -516.707010704 -516.707010704 Force two-norm initial, final = 0.074365 7.5199e-08 Force max component initial, final = 0.056085 4.34658e-08 Final line search alpha, max atom move = 1 4.34658e-08 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12356 | 0.12356 | 0.12356 | 0.0 | 77.57 Neigh | 0.0060353 | 0.0060353 | 0.0060353 | 0.0 | 3.79 Comm | 0.0069504 | 0.0069504 | 0.0069504 | 0.0 | 4.36 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.03 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.20 Other | | 0.02239 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 77529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77529 -516.70893 -516.70893 -62.94206 -64.732391 -33.164441 -90.929348 -516.70893 0 77549 -516.70896 -516.70896 0.58862846 3.5975549 1.1016153 -2.9332848 -516.70896 0 Loop time of 0.0181451 on 1 procs for 20 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.708927903 -516.708961491 -516.708961491 Force two-norm initial, final = 0.0956662 0.00565879 Force max component initial, final = 0.0722851 0.00285983 Final line search alpha, max atom move = 0.000244141 6.98202e-07 Iterations, force evaluations = 20 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01139 | 0.01139 | 0.01139 | 0.0 | 62.77 Neigh | 0.0040212 | 0.0040212 | 0.0040212 | 0.0 | 22.16 Comm | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 5.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.12 Other | | 0.001778 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 77549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77549 -516.71136 -516.71136 -76.346945 -75.316178 -39.466671 -114.25799 -516.71136 0 77600 -516.71144 -516.71144 9.4240874 23.733963 -4.6589284 9.1972281 -516.71144 0 77700 -516.71144 -516.71144 -0.056118006 0.04272049 -0.82272142 0.61164691 -516.71144 0 77800 -516.71144 -516.71144 -0.13579582 -0.18263317 -0.16965409 -0.055100193 -516.71144 0 77900 -516.71144 -516.71144 0.056393516 0.050117487 0.018824202 0.10023886 -516.71144 0 78000 -516.71144 -516.71144 0.0099752694 0.0090092841 0.022702264 -0.0017857399 -516.71144 0 78100 -516.71144 -516.71144 0.002205052 0.0023022559 0.0022359189 0.0020769812 -516.71144 0 78200 -516.71144 -516.71144 0.0028663833 0.00026641495 0.0046172099 0.0037155251 -516.71144 0 78300 -516.71144 -516.71144 4.0597203e-05 -0.00039645604 0.00035477343 0.00016347422 -516.71144 0 78400 -516.71144 -516.71144 -6.3892504e-08 -1.1776279e-07 -2.9419987e-08 -4.4494735e-08 -516.71144 0 78472 -516.71144 -516.71144 -1.1121562e-08 -3.2846489e-08 -1.0260314e-08 9.7421167e-09 -516.71144 0 Loop time of 0.601525 on 1 procs for 923 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 = -516.71136487 -516.711440399 -516.711440399 Force two-norm initial, final = 0.116757 3.10783e-11 Force max component initial, final = 0.0908259 2.61094e-11 Final line search alpha, max atom move = 1 2.61094e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49017 | 0.49017 | 0.49017 | 0.0 | 81.49 Neigh | 0.0055504 | 0.0055504 | 0.0055504 | 0.0 | 0.92 Comm | 0.025296 | 0.025296 | 0.025296 | 0.0 | 4.21 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.021347 | 0.021347 | 0.021347 | 0.0 | 3.55 Other | | 0.05901 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 78472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78472 -516.7144 -516.7144 -90.962486 -92.917857 -48.049027 -131.92057 -516.7144 0 78500 -516.71447 -516.71447 13.982405 14.742931 2.2699556 24.934329 -516.71447 0 78600 -516.71448 -516.71448 -6.3252254 -4.4882516 -11.286127 -3.2012976 -516.71448 0 78700 -516.71448 -516.71448 0.022263328 0.021578391 0.024235365 0.020976226 -516.71448 0 78800 -516.71448 -516.71448 -0.0033216647 -0.002589212 -0.0035607979 -0.0038149843 -516.71448 0 78900 -516.71448 -516.71448 1.2185112e-07 2.5822772e-07 2.5135589e-07 -1.4403026e-07 -516.71448 0 79000 -516.71448 -516.71448 2.388014e-09 -1.5146038e-08 -5.0556865e-10 2.2815648e-08 -516.71448 0 79016 -516.71448 -516.71448 -5.1026408e-10 -7.5010466e-11 -1.176483e-09 -2.7929874e-10 -516.71448 0 Loop time of 0.260064 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.714400534 -516.714481645 -516.714481645 Force two-norm initial, final = 0.138327 1.9127e-12 Force max component initial, final = 0.104859 9.35078e-13 Final line search alpha, max atom move = 1 9.35078e-13 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20595 | 0.20595 | 0.20595 | 0.0 | 79.19 Neigh | 0.0095685 | 0.0095685 | 0.0095685 | 0.0 | 3.68 Comm | 0.010918 | 0.010918 | 0.010918 | 0.0 | 4.20 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.04 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.17 Other | | 0.03307 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 79016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79016 -516.71804 -516.71804 -104.99485 -106.81875 -55.575603 -152.59021 -516.71804 0 79100 -516.71815 -516.71815 0.80332422 -0.67018534 2.976847 0.10331099 -516.71815 0 79200 -516.71815 -516.71815 0.007654055 0.018842225 -0.00087285017 0.0049927898 -516.71815 0 79300 -516.71815 -516.71815 9.4157635e-05 0.0002891919 -4.1081861e-05 3.4362868e-05 -516.71815 0 79339 -516.71815 -516.71815 -0.00075373136 -0.00097673744 -0.00033478313 -0.00094967351 -516.71815 0 Loop time of 0.158726 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 = -516.718041844 -516.7181499 -516.7181499 Force two-norm initial, final = 0.15971 1.1189e-06 Force max component initial, final = 0.12128 7.76284e-07 Final line search alpha, max atom move = 1 7.76284e-07 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12585 | 0.12585 | 0.12585 | 0.0 | 79.29 Neigh | 0.0056629 | 0.0056629 | 0.0056629 | 0.0 | 3.57 Comm | 0.0064616 | 0.0064616 | 0.0064616 | 0.0 | 4.07 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.03 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.19 Other | | 0.02039 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 79339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79339 -516.72237 -516.72237 -119.04568 -120.56324 -63.171712 -173.4021 -516.72237 0 79400 -516.72251 -516.72251 -0.013710199 -5.3109557 1.1851638 4.0846613 -516.72251 0 79500 -516.72251 -516.72251 -0.72205947 -0.56095361 -1.3717804 -0.23344439 -516.72251 0 79600 -516.72251 -516.72251 -0.24320847 -0.53276963 -0.0044842235 -0.19237157 -516.72251 0 79700 -516.72251 -516.72251 0.070758038 0.070729985 0.074996102 0.066548027 -516.72251 0 79708 -516.72251 -516.72251 0.0015744911 0.0044348309 0.0047216858 -0.0044330435 -516.72251 0 Loop time of 0.175364 on 1 procs for 369 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 = -516.722374744 -516.722513655 -516.722513655 Force two-norm initial, final = 0.181136 1.10927e-05 Force max component initial, final = 0.13781 3.75215e-06 Final line search alpha, max atom move = 1 3.75215e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13563 | 0.13563 | 0.13563 | 0.0 | 77.34 Neigh | 0.010447 | 0.010447 | 0.010447 | 0.0 | 5.96 Comm | 0.0074768 | 0.0074768 | 0.0074768 | 0.0 | 4.26 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.04 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.19 Other | | 0.02141 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 79708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79708 -516.72748 -516.72748 -132.55082 -133.66602 -70.141756 -193.84467 -516.72748 0 79800 -516.72765 -516.72765 -1.1092621 -0.9140851 -1.0941133 -1.3195878 -516.72765 0 79900 -516.72765 -516.72765 -0.95777999 -0.81740433 -0.84637152 -1.2095641 -516.72765 0 80000 -516.72765 -516.72765 -0.10102772 -0.1645871 -0.11029174 -0.028204311 -516.72765 0 80100 -516.72765 -516.72765 0.00078042441 0.012182391 -0.0018751684 -0.007965949 -516.72765 0 80106 -516.72765 -516.72765 0.0055694389 0.0075236586 0.0071973822 0.0019872759 -516.72765 0 Loop time of 0.2106 on 1 procs for 398 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 = -516.727476386 -516.727648428 -516.727648428 Force two-norm initial, final = 0.201908 8.44154e-06 Force max component initial, final = 0.154041 5.97844e-06 Final line search alpha, max atom move = 1 5.97844e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16535 | 0.16535 | 0.16535 | 0.0 | 78.52 Neigh | 0.0078375 | 0.0078375 | 0.0078375 | 0.0 | 3.72 Comm | 0.0089598 | 0.0089598 | 0.0089598 | 0.0 | 4.25 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.04 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.19 Other | | 0.02794 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 80106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80106 -516.73341 -516.73341 -141.73201 -143.06854 -71.817177 -210.31033 -516.73341 0 80200 -516.73361 -516.73361 -2.9590743 -4.4015431 -4.3363152 -0.13936459 -516.73361 0 80300 -516.73361 -516.73361 1.032754 1.1248443 1.2271369 0.74628073 -516.73361 0 80400 -516.73361 -516.73361 0.22030395 0.0826159 0.037360379 0.54093557 -516.73361 0 80500 -516.73361 -516.73361 0.018580038 -0.0082259146 0.038824772 0.025141257 -516.73361 0 80600 -516.73361 -516.73361 -2.2004892e-06 1.6509569e-05 4.0384664e-05 -6.3495701e-05 -516.73361 0 80700 -516.73361 -516.73361 4.0727477e-09 -3.0795601e-07 -6.809986e-07 1.0011729e-06 -516.73361 0 80769 -516.73361 -516.73361 1.1537815e-08 2.1082402e-08 7.642529e-09 5.8885146e-09 -516.73361 0 Loop time of 0.472665 on 1 procs for 663 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.733411902 -516.733611885 -516.733611885 Force two-norm initial, final = 0.217324 2.81135e-11 Force max component initial, final = 0.167108 1.67507e-11 Final line search alpha, max atom move = 1 1.67507e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37555 | 0.37555 | 0.37555 | 0.0 | 79.45 Neigh | 0.0087426 | 0.0087426 | 0.0087426 | 0.0 | 1.85 Comm | 0.014489 | 0.014489 | 0.014489 | 0.0 | 3.07 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.13 Other | | 0.07313 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 80769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80769 -516.74022 -516.74022 -148.57054 -148.71096 -72.965756 -224.03492 -516.74022 0 80800 -516.74043 -516.74043 -8.7090363 -2.865791 -7.5604984 -15.70082 -516.74043 0 80900 -516.74045 -516.74045 -0.49631062 -0.61909517 -1.5799403 0.71010357 -516.74045 0 80994 -516.74045 -516.74045 -0.034916501 -0.14692535 0.049321541 -0.0071456935 -516.74045 0 Loop time of 0.129797 on 1 procs for 225 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.740224887 -516.740452006 -516.740452006 Force two-norm initial, final = 0.229233 0.000131302 Force max component initial, final = 0.177994 0.000116724 Final line search alpha, max atom move = 1 0.000116724 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094801 | 0.094801 | 0.094801 | 0.0 | 73.04 Neigh | 0.012791 | 0.012791 | 0.012791 | 0.0 | 9.85 Comm | 0.0058103 | 0.0058103 | 0.0058103 | 0.0 | 4.48 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.03 Modify | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.18 Other | | 0.01613 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 80994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80994 -516.74798 -516.74798 -153.57027 -150.57605 -74.053884 -236.08087 -516.74798 0 81000 -516.74815 -516.74815 27.628794 58.287662 19.698942 4.8997785 -516.74815 0 81100 -516.74823 -516.74823 -1.0577953 -0.05015373 -2.4992793 -0.62395298 -516.74823 0 81191 -516.74824 -516.74824 -0.0076519759 -0.0076690473 -0.007540807 -0.0077460734 -516.74824 0 Loop time of 0.102587 on 1 procs for 197 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 = -516.74798286 -516.748235036 -516.748235036 Force two-norm initial, final = 0.238426 1.52011e-05 Force max component initial, final = 0.187542 6.15314e-06 Final line search alpha, max atom move = 1 6.15314e-06 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076001 | 0.076001 | 0.076001 | 0.0 | 74.08 Neigh | 0.0096779 | 0.0096779 | 0.0096779 | 0.0 | 9.43 Comm | 0.0045776 | 0.0045776 | 0.0045776 | 0.0 | 4.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.03 Modify | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.15 Other | | 0.01215 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 81191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81191 -516.75676 -516.75676 -158.41397 -151.76254 -75.256655 -248.22272 -516.75676 0 81200 -516.75695 -516.75695 109.2506 161.1311 135.31188 31.308806 -516.75695 0 81300 -516.75704 -516.75704 -8.251483 3.1373755 -13.501133 -14.390691 -516.75704 0 81400 -516.75704 -516.75704 0.061209966 0.038246773 0.057065787 0.088317338 -516.75704 0 81500 -516.75704 -516.75704 -0.00050234341 -0.00033242414 -0.00096367675 -0.00021092934 -516.75704 0 81600 -516.75704 -516.75704 -1.7937028e-07 6.0068384e-07 -1.1147895e-06 -2.4005186e-08 -516.75704 0 81690 -516.75704 -516.75704 9.4915433e-08 1.2281575e-07 2.7884026e-08 1.3404652e-07 -516.75704 0 Loop time of 0.24522 on 1 procs for 499 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 = -516.756759718 -516.757038006 -516.757038006 Force two-norm initial, final = 0.247521 1.47212e-10 Force max component initial, final = 0.197163 1.06468e-10 Final line search alpha, max atom move = 1 1.06468e-10 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19259 | 0.19259 | 0.19259 | 0.0 | 78.54 Neigh | 0.010118 | 0.010118 | 0.010118 | 0.0 | 4.13 Comm | 0.010421 | 0.010421 | 0.010421 | 0.0 | 4.25 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.17 Other | | 0.03161 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 81690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81690 -516.76664 -516.76664 -163.34655 -152.94489 -76.409634 -260.68511 -516.76664 0 81700 -516.76686 -516.76686 -87.316173 41.959286 -109.67889 -194.22891 -516.76686 0 81800 -516.76694 -516.76694 -0.17521328 -5.3546833 -0.30081549 5.1298589 -516.76694 0 81900 -516.76694 -516.76694 0.33533542 0.066580417 0.56792038 0.37150547 -516.76694 0 82000 -516.76694 -516.76694 0.0059859785 0.0089922412 0.0027727614 0.0061929328 -516.76694 0 82046 -516.76694 -516.76694 -4.1481054e-05 -4.1623856e-05 -4.1997621e-05 -4.0821685e-05 -516.76694 0 Loop time of 0.184624 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 = energy tolerance Energy initial, next-to-last, final = -516.766635384 -516.766942308 -516.766942308 Force two-norm initial, final = 0.256912 1.17745e-07 Force max component initial, final = 0.207035 3.33496e-08 Final line search alpha, max atom move = 1 3.33496e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14133 | 0.14133 | 0.14133 | 0.0 | 76.55 Neigh | 0.011667 | 0.011667 | 0.011667 | 0.0 | 6.32 Comm | 0.0079725 | 0.0079725 | 0.0079725 | 0.0 | 4.32 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.04 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.17 Other | | 0.02327 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 82046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82046 -516.77768 -516.77768 -164.15114 -148.25643 -77.734891 -266.46211 -516.77768 0 82100 -516.77799 -516.77799 2.0960816 2.1891689 2.0954382 2.0036375 -516.77799 0 82200 -516.778 -516.778 0.24112225 0.58350852 -0.062495023 0.20235326 -516.778 0 82300 -516.778 -516.778 -0.057163877 -0.1349239 0.25622106 -0.29278879 -516.778 0 82400 -516.778 -516.778 -0.0023199322 -0.0039067824 -0.0015631757 -0.0014898384 -516.778 0 82500 -516.778 -516.778 -0.00082996363 -0.003632927 -0.0071874907 0.0083305268 -516.778 0 82600 -516.778 -516.778 0.00028727689 -0.0064345945 0.0018428457 0.0054535794 -516.778 0 82700 -516.778 -516.778 0.00010306699 0.00035511452 0.00025463784 -0.0003005514 -516.778 0 82800 -516.778 -516.778 -1.3540026e-06 -1.8641267e-06 -8.0441219e-07 -1.3934688e-06 -516.778 0 82877 -516.778 -516.778 -6.6026752e-10 -1.4440783e-09 2.4144602e-09 -2.9511844e-09 -516.778 0 Loop time of 0.729015 on 1 procs for 831 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.777684067 -516.777995316 -516.777995316 Force two-norm initial, final = 0.259484 5.18206e-12 Force max component initial, final = 0.211596 2.3434e-12 Final line search alpha, max atom move = 1 2.3434e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56344 | 0.56344 | 0.56344 | 0.0 | 77.29 Neigh | 0.013381 | 0.013381 | 0.013381 | 0.0 | 1.84 Comm | 0.017739 | 0.017739 | 0.017739 | 0.0 | 2.43 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.11 Other | | 0.1335 | | | 18.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 82877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82877 -516.78982 -516.78982 -157.38136 -133.37918 -79.255097 -259.50979 -516.78982 0 82900 -516.79007 -516.79007 74.127544 102.28152 61.12488 58.976234 -516.79007 0 83000 -516.79011 -516.79011 -0.12451538 -0.54079196 0.4680231 -0.30077727 -516.79011 0 83100 -516.79011 -516.79011 0.001480018 0.0025936464 0.0023198715 -0.00047346386 -516.79011 0 83142 -516.79011 -516.79011 2.6350078e-05 5.8398894e-05 2.6957057e-05 -6.3057174e-06 -516.79011 0 Loop time of 0.154539 on 1 procs for 265 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 = -516.789820346 -516.790105299 -516.790105299 Force two-norm initial, final = 0.249491 9.79331e-08 Force max component initial, final = 0.206048 4.63649e-08 Final line search alpha, max atom move = 1 4.63649e-08 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11718 | 0.11718 | 0.11718 | 0.0 | 75.82 Neigh | 0.010128 | 0.010128 | 0.010128 | 0.0 | 6.55 Comm | 0.0066268 | 0.0066268 | 0.0066268 | 0.0 | 4.29 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.04 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.19 Other | | 0.02025 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 83142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83142 -516.80289 -516.80289 -150.95113 -119.19813 -80.958443 -252.69681 -516.80289 0 83200 -516.80314 -516.80314 -13.611654 -16.547177 -10.774723 -13.513061 -516.80314 0 83300 -516.80315 -516.80315 0.36460256 0.16406729 -0.14664013 1.0763805 -516.80315 0 83400 -516.80315 -516.80315 0.0098945168 0.0029837423 0.02960478 -0.0029049721 -516.80315 0 83500 -516.80315 -516.80315 3.2303157e-06 0.00058685257 -0.00026492313 -0.0003122385 -516.80315 0 83600 -516.80315 -516.80315 9.4667361e-08 1.1819958e-07 8.1756667e-08 8.4045839e-08 -516.80315 0 83607 -516.80315 -516.80315 -1.6538506e-09 -1.6458858e-09 -2.777775e-10 -3.0378886e-09 -516.80315 0 Loop time of 0.254856 on 1 procs for 465 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 = -516.802892104 -516.803153735 -516.803153735 Force two-norm initial, final = 0.240182 2.35557e-11 Force max component initial, final = 0.200614 5.7355e-12 Final line search alpha, max atom move = 1 5.7355e-12 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19771 | 0.19771 | 0.19771 | 0.0 | 77.58 Neigh | 0.01234 | 0.01234 | 0.01234 | 0.0 | 4.84 Comm | 0.010813 | 0.010813 | 0.010813 | 0.0 | 4.24 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.21 Other | | 0.03337 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 83607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83607 -516.81679 -516.81679 -144.83448 -105.6843 -82.824293 -245.99485 -516.81679 0 83700 -516.81703 -516.81703 -1.2515671 -2.5922884 6.2700073 -7.4324202 -516.81703 0 83800 -516.81703 -516.81703 -0.47812403 -0.021818045 -0.96920431 -0.44334974 -516.81703 0 83900 -516.81703 -516.81703 -0.01440807 -0.021402087 0.0013748464 -0.023196968 -516.81703 0 84000 -516.81703 -516.81703 0.0030687573 0.0044469355 0.0018518277 0.0029075086 -516.81703 0 84100 -516.81703 -516.81703 3.7275377e-05 2.6540545e-05 6.314e-05 2.2145588e-05 -516.81703 0 84200 -516.81703 -516.81703 3.7192838e-08 3.4951266e-07 -2.0127974e-07 -3.6654409e-08 -516.81703 0 84282 -516.81703 -516.81703 1.9527695e-08 3.8937534e-08 1.8217523e-08 1.428028e-09 -516.81703 0 Loop time of 0.457965 on 1 procs for 675 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.816787952 -516.817028715 -516.817028715 Force two-norm initial, final = 0.231517 5.15541e-11 Force max component initial, final = 0.195272 3.09066e-11 Final line search alpha, max atom move = 1 3.09066e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37197 | 0.37197 | 0.37197 | 0.0 | 81.22 Neigh | 0.01019 | 0.01019 | 0.01019 | 0.0 | 2.23 Comm | 0.01493 | 0.01493 | 0.01493 | 0.0 | 3.26 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.14 Other | | 0.06011 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9449 ave 9449 max 9449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9449 Ave neighs/atom = 81.4569 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 : 84282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84282 -516.8314 -516.8314 -139.00952 -92.813341 -84.835444 -239.37976 -516.8314 0 84300 -516.83159 -516.83159 2.215294 1.3180897 25.851344 -20.523551 -516.83159 0 84400 -516.83162 -516.83162 5.7947182 3.7902591 6.3813715 7.2125239 -516.83162 0 84500 -516.83162 -516.83162 0.0019436399 0.002893473 0.0005592281 0.0023782185 -516.83162 0 84600 -516.83162 -516.83162 4.8200406e-06 1.5327761e-05 2.4466332e-05 -2.5333971e-05 -516.83162 0 84700 -516.83162 -516.83162 1.1204029e-08 8.9503352e-08 -5.4230984e-08 -1.6602815e-09 -516.83162 0 84800 -516.83162 -516.83162 -1.2979747e-10 -2.3253174e-09 4.4560951e-10 1.4903155e-09 -516.83162 0 84813 -516.83162 -516.83162 8.5341028e-10 1.5285753e-09 7.9181168e-11 9.5247435e-10 -516.83162 0 Loop time of 0.311724 on 1 procs for 531 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.831402047 -516.831624 -516.831624 Force two-norm initial, final = 0.223459 2.45627e-12 Force max component initial, final = 0.190001 1.21318e-12 Final line search alpha, max atom move = 1 1.21318e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22332 | 0.22332 | 0.22332 | 0.0 | 71.64 Neigh | 0.013436 | 0.013436 | 0.013436 | 0.0 | 4.31 Comm | 0.012357 | 0.012357 | 0.012357 | 0.0 | 3.96 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.04 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.18 Other | | 0.06193 | | | 19.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9457 Ave neighs/atom = 81.5259 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 : 84813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84813 -516.84663 -516.84663 -133.45708 -80.564604 -86.976583 -232.83005 -516.84663 0 84900 -516.84684 -516.84684 2.7103386 2.8689852 2.9118363 2.3501945 -516.84684 0 85000 -516.84684 -516.84684 0.18908886 0.18685029 0.34271427 0.037702018 -516.84684 0 85100 -516.84684 -516.84684 0.041701363 0.10590962 -0.11801991 0.13721438 -516.84684 0 85200 -516.84684 -516.84684 0.0011156315 -0.004573657 0.014348856 -0.0064283042 -516.84684 0 85300 -516.84684 -516.84684 3.5890193e-05 1.5729865e-05 3.7660483e-05 5.4280233e-05 -516.84684 0 85339 -516.84684 -516.84684 -1.1025492e-05 3.0630751e-06 -3.0279611e-05 -5.8599401e-06 -516.84684 0 Loop time of 0.334604 on 1 procs for 526 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.84663339 -516.846838275 -516.846838275 Force two-norm initial, final = 0.215976 2.47062e-08 Force max component initial, final = 0.184784 2.40289e-08 Final line search alpha, max atom move = 1 2.40289e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25396 | 0.25396 | 0.25396 | 0.0 | 75.90 Neigh | 0.012614 | 0.012614 | 0.012614 | 0.0 | 3.77 Comm | 0.012614 | 0.012614 | 0.012614 | 0.0 | 3.77 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.16 Other | | 0.05479 | | | 16.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9481 ave 9481 max 9481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9481 Ave neighs/atom = 81.7328 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 : 85339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85339 -516.86239 -516.86239 -128.16012 -68.920142 -89.23384 -226.32638 -516.86239 0 85400 -516.86257 -516.86257 -10.179446 -12.867748 -7.0694444 -10.601145 -516.86257 0 85500 -516.86257 -516.86257 0.13018665 0.48817473 0.60193594 -0.69955073 -516.86257 0 85600 -516.86257 -516.86257 -0.063488632 -0.026211729 -0.08511859 -0.079135575 -516.86257 0 85630 -516.86257 -516.86257 -0.030853313 -0.013304099 -0.052720015 -0.026535826 -516.86257 0 Loop time of 0.366175 on 1 procs for 291 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 = -516.862385254 -516.86257456 -516.86257456 Force two-norm initial, final = 0.209035 6.15495e-05 Force max component initial, final = 0.179605 4.18334e-05 Final line search alpha, max atom move = 1 4.18334e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28513 | 0.28513 | 0.28513 | 0.0 | 77.87 Neigh | 0.020883 | 0.020883 | 0.020883 | 0.0 | 5.70 Comm | 0.007654 | 0.007654 | 0.007654 | 0.0 | 2.09 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.09 Other | | 0.05212 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9481 ave 9481 max 9481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9481 Ave neighs/atom = 81.7328 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 : 85630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85630 -516.87856 -516.87856 -123.13433 -57.877837 -91.647207 -219.87794 -516.87856 0 85700 -516.87874 -516.87874 1.5893021 1.9927111 1.1561285 1.6190667 -516.87874 0 85800 -516.87874 -516.87874 -0.17148851 -0.12956104 0.1760309 -0.56093539 -516.87874 0 85900 -516.87874 -516.87874 -5.329959e-05 0.00047468943 -0.00017757902 -0.00045700918 -516.87874 0 85977 -516.87874 -516.87874 5.5570588e-05 7.1584478e-05 3.6156108e-05 5.8971177e-05 -516.87874 0 Loop time of 0.402941 on 1 procs for 347 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 = -516.878564677 -516.878739735 -516.878739735 Force two-norm initial, final = 0.202645 7.97474e-08 Force max component initial, final = 0.174473 5.67982e-08 Final line search alpha, max atom move = 1 5.67982e-08 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31322 | 0.31322 | 0.31322 | 0.0 | 77.73 Neigh | 0.013515 | 0.013515 | 0.013515 | 0.0 | 3.35 Comm | 0.012954 | 0.012954 | 0.012954 | 0.0 | 3.21 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.09 Other | | 0.06285 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 85977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85977 -516.89508 -516.89508 -118.27263 -47.382657 -94.046606 -213.38863 -516.89508 0 86000 -516.89523 -516.89523 -3.5754039 19.295016 -6.4563145 -23.564913 -516.89523 0 86100 -516.89524 -516.89524 -1.1495761 0.078261217 -3.0861438 -0.44084577 -516.89524 0 86200 -516.89524 -516.89524 -0.0082965657 -0.0073353975 -0.0092292534 -0.0083250463 -516.89524 0 86300 -516.89524 -516.89524 -0.00045569093 -0.00032283876 -0.00067255705 -0.00037167698 -516.89524 0 86400 -516.89524 -516.89524 4.7319564e-08 2.3592253e-07 -2.2504875e-07 1.3108491e-07 -516.89524 0 86472 -516.89524 -516.89524 -1.2552229e-09 -8.2269234e-10 -1.397694e-08 1.1033964e-08 -516.89524 0 Loop time of 0.581372 on 1 procs for 495 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 = -516.895082317 -516.89524415 -516.89524415 Force two-norm initial, final = 0.196654 1.48808e-11 Force max component initial, final = 0.16931 1.1089e-11 Final line search alpha, max atom move = 1 1.1089e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44122 | 0.44122 | 0.44122 | 0.0 | 75.89 Neigh | 0.010455 | 0.010455 | 0.010455 | 0.0 | 1.80 Comm | 0.012303 | 0.012303 | 0.012303 | 0.0 | 2.12 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.09 Other | | 0.1168 | | | 20.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 86472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86472 -516.91185 -516.91185 -113.65556 -37.46306 -96.579579 -206.92403 -516.91185 0 86500 -516.91199 -516.91199 -22.430644 3.1268547 -25.854099 -44.564687 -516.91199 0 86600 -516.912 -516.912 1.5873432 0.4046799 1.5054937 2.8518561 -516.912 0 86700 -516.912 -516.912 -0.20315335 -0.036875482 -0.35260866 -0.21997592 -516.912 0 86800 -516.912 -516.912 -0.06820783 -0.090076703 0.058130082 -0.17267687 -516.912 0 86900 -516.912 -516.912 -0.0064382006 0.020168855 -0.016999337 -0.02248412 -516.912 0 86998 -516.912 -516.912 -4.209341e-05 -0.00011583967 0.00012073275 -0.00013117332 -516.912 0 Loop time of 0.341923 on 1 procs for 526 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.911851687 -516.912001318 -516.912001318 Force two-norm initial, final = 0.191153 1.72753e-07 Force max component initial, final = 0.164167 1.04068e-07 Final line search alpha, max atom move = 1 1.04068e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26552 | 0.26552 | 0.26552 | 0.0 | 77.65 Neigh | 0.0093729 | 0.0093729 | 0.0093729 | 0.0 | 2.74 Comm | 0.011437 | 0.011437 | 0.011437 | 0.0 | 3.34 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.15 Other | | 0.05499 | | | 16.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 86998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86998 -516.92879 -516.92879 -109.41211 -28.400216 -99.182975 -200.65315 -516.92879 0 87000 -516.9288 -516.9288 -30.557369 -65.227625 -38.477719 12.033236 -516.9288 0 87100 -516.92893 -516.92893 1.2063625 1.4186123 1.0589306 1.1415445 -516.92893 0 87200 -516.92893 -516.92893 0.28089653 0.67109039 0.49597632 -0.32437711 -516.92893 0 87300 -516.92893 -516.92893 0.056012251 0.18140218 0.10967652 -0.12304194 -516.92893 0 87400 -516.92893 -516.92893 -0.0011696395 -0.0023554963 -0.0018706933 0.00071727109 -516.92893 0 87500 -516.92893 -516.92893 5.2893629e-09 -1.9635226e-07 -1.0767093e-07 3.1989128e-07 -516.92893 0 87563 -516.92893 -516.92893 4.7752597e-09 -1.3070421e-08 1.233037e-08 1.5065831e-08 -516.92893 0 Loop time of 0.288076 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.928789142 -516.928927615 -516.928927615 Force two-norm initial, final = 0.186258 2.50238e-11 Force max component initial, final = 0.159181 1.19518e-11 Final line search alpha, max atom move = 1 1.19518e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22832 | 0.22832 | 0.22832 | 0.0 | 79.26 Neigh | 0.0095136 | 0.0095136 | 0.0095136 | 0.0 | 3.30 Comm | 0.012036 | 0.012036 | 0.012036 | 0.0 | 4.18 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.18 Other | | 0.03761 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 87563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87563 -516.94581 -516.94581 -106.14007 -21.279379 -101.84925 -195.29158 -516.94581 0 87600 -516.94593 -516.94593 -3.3323826 -3.2896856 -3.4622778 -3.2451843 -516.94593 0 87700 -516.94594 -516.94594 0.067096032 0.04347964 0.061383923 0.096424532 -516.94594 0 87800 -516.94594 -516.94594 -0.00084557251 0.0011582302 -0.0018704189 -0.0018245289 -516.94594 0 87900 -516.94594 -516.94594 -2.9831112e-05 1.3544846e-05 -0.00010231941 -7.1876994e-07 -516.94594 0 88000 -516.94594 -516.94594 8.1988002e-08 -5.3705959e-08 1.2939613e-07 1.7027384e-07 -516.94594 0 88100 -516.94594 -516.94594 -8.9040994e-09 -1.7032839e-08 9.5896643e-09 -1.9269124e-08 -516.94594 0 88120 -516.94594 -516.94594 -4.2567983e-09 -3.093826e-09 -1.8056411e-09 -7.8709277e-09 -516.94594 0 Loop time of 0.275237 on 1 procs for 557 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 = -516.945810639 -516.945939885 -516.945939885 Force two-norm initial, final = 0.182535 7.77134e-12 Force max component initial, final = 0.154916 6.2436e-12 Final line search alpha, max atom move = 1 6.2436e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2212 | 0.2212 | 0.2212 | 0.0 | 80.37 Neigh | 0.0054965 | 0.0054965 | 0.0054965 | 0.0 | 2.00 Comm | 0.011423 | 0.011423 | 0.011423 | 0.0 | 4.15 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.04 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.18 Other | | 0.03652 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 88120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88120 -516.96283 -516.96283 -103.2715 -15.110047 -104.56959 -190.13487 -516.96283 0 88200 -516.96295 -516.96295 -1.2987895 1.5771646 6.9740711 -12.447604 -516.96295 0 88300 -516.96295 -516.96295 -0.022364152 -0.020140262 0.10897837 -0.15593056 -516.96295 0 88378 -516.96295 -516.96295 2.1262975e-05 0.00041929655 -0.00017344394 -0.00018206368 -516.96295 0 Loop time of 0.134704 on 1 procs for 258 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 = -516.962832982 -516.962953879 -516.962953879 Force two-norm initial, final = 0.179276 5.69845e-07 Force max component initial, final = 0.150816 3.32564e-07 Final line search alpha, max atom move = 1 3.32564e-07 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10186 | 0.10186 | 0.10186 | 0.0 | 75.62 Neigh | 0.010308 | 0.010308 | 0.010308 | 0.0 | 7.65 Comm | 0.0058303 | 0.0058303 | 0.0058303 | 0.0 | 4.33 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.03 Modify | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.16 Other | | 0.01644 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 88378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88378 -516.97977 -516.97977 -100.60891 -9.5480911 -107.33606 -184.94259 -516.97977 0 88400 -516.97987 -516.97987 4.8270155 6.2778033 3.6872181 4.5160252 -516.97987 0 88500 -516.97989 -516.97989 0.1556522 0.17044749 0.039864817 0.2566443 -516.97989 0 88600 -516.97989 -516.97989 0.01096805 0.016901799 0.0060697148 0.0099326362 -516.97989 0 88700 -516.97989 -516.97989 0.00065360892 -8.7228368e-05 0.0006969617 0.0013510934 -516.97989 0 88800 -516.97989 -516.97989 1.7914787e-07 1.1427001e-07 1.2624946e-07 2.9692415e-07 -516.97989 0 88900 -516.97989 -516.97989 -9.8799278e-08 -1.312053e-07 -9.2241312e-08 -7.2951224e-08 -516.97989 0 88906 -516.97989 -516.97989 -1.9365533e-09 -1.390862e-08 8.2934679e-09 -1.9450804e-10 -516.97989 0 Loop time of 0.408396 on 1 procs for 528 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 = -516.979773875 -516.979886913 -516.979886913 Force two-norm initial, final = 0.17624 1.40431e-11 Force max component initial, final = 0.146688 1.10309e-11 Final line search alpha, max atom move = 1 1.10309e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32333 | 0.32333 | 0.32333 | 0.0 | 79.17 Neigh | 0.0091159 | 0.0091159 | 0.0091159 | 0.0 | 2.23 Comm | 0.019438 | 0.019438 | 0.019438 | 0.0 | 4.76 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.12 Other | | 0.05594 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 88906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88906 -516.99655 -516.99655 -98.143708 -4.586566 -110.14058 -179.70397 -516.99655 0 89000 -516.99666 -516.99666 1.7071219 6.7368595 1.9040123 -3.519506 -516.99666 0 89100 -516.99666 -516.99666 0.23105528 0.011304859 0.31553465 0.36632634 -516.99666 0 89200 -516.99666 -516.99666 -0.03129907 0.11573967 -0.051749402 -0.15788747 -516.99666 0 89300 -516.99666 -516.99666 0.00029636717 0.0015153165 0.00044572804 -0.0010719431 -516.99666 0 89400 -516.99666 -516.99666 8.4466957e-07 -7.2842073e-07 1.3025692e-06 1.9598603e-06 -516.99666 0 89406 -516.99666 -516.99666 3.7175988e-07 2.7630268e-07 -3.19395e-07 1.158372e-06 -516.99666 0 Loop time of 0.252563 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.996552414 -516.996658027 -516.996658027 Force two-norm initial, final = 0.173396 1.35694e-09 Force max component initial, final = 0.142524 9.18704e-10 Final line search alpha, max atom move = 1 9.18704e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19949 | 0.19949 | 0.19949 | 0.0 | 78.98 Neigh | 0.0084572 | 0.0084572 | 0.0084572 | 0.0 | 3.35 Comm | 0.010573 | 0.010573 | 0.010573 | 0.0 | 4.19 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.06 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.19 Other | | 0.03343 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 89406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89406 -517.01309 -517.01309 -95.867614 -0.21634345 -112.97647 -174.41003 -517.01309 0 89500 -517.01319 -517.01319 -0.62913754 1.2230035 -2.3129136 -0.7975025 -517.01319 0 89600 -517.01319 -517.01319 0.0063393271 0.0052043484 0.0083462942 0.0054673388 -517.01319 0 89700 -517.01319 -517.01319 8.8987265e-05 0.00011880219 7.3682162e-05 7.4477443e-05 -517.01319 0 89800 -517.01319 -517.01319 -6.6214711e-08 -6.8617833e-08 -3.6947625e-07 2.3944996e-07 -517.01319 0 89900 -517.01319 -517.01319 1.6921245e-08 -3.874367e-09 2.1731497e-08 3.2906604e-08 -517.01319 0 89951 -517.01319 -517.01319 -7.2949163e-09 -9.1874465e-09 -1.5597489e-10 -1.2541328e-08 -517.01319 0 Loop time of 0.285083 on 1 procs for 545 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 = -517.01308933 -517.013187906 -517.013187906 Force two-norm initial, final = 0.170713 2.2869e-11 Force max component initial, final = 0.138318 9.94595e-12 Final line search alpha, max atom move = 1 9.94595e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22709 | 0.22709 | 0.22709 | 0.0 | 79.66 Neigh | 0.0076177 | 0.0076177 | 0.0076177 | 0.0 | 2.67 Comm | 0.011791 | 0.011791 | 0.011791 | 0.0 | 4.14 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.18 Other | | 0.03799 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 89951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89951 -517.02931 -517.02931 -93.772824 3.5698317 -115.83661 -169.0517 -517.02931 0 90000 -517.02939 -517.02939 -16.924047 -14.775336 -32.585371 -3.4114353 -517.02939 0 90100 -517.0294 -517.0294 -0.077831095 -0.18404363 0.45112262 -0.50057228 -517.0294 0 90200 -517.0294 -517.0294 0.17138309 -0.2628044 0.19771832 0.57923535 -517.0294 0 90300 -517.0294 -517.0294 -0.0063075313 -0.12405798 0.089673011 0.015462376 -517.0294 0 90400 -517.0294 -517.0294 -7.3469919e-05 -0.00010718036 -0.00018583469 7.2605292e-05 -517.0294 0 90469 -517.0294 -517.0294 9.7514212e-06 0.00014818128 -6.2001348e-05 -5.692567e-05 -517.0294 0 Loop time of 0.253026 on 1 procs for 518 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.029306939 -517.029398829 -517.029398829 Force two-norm initial, final = 0.168166 1.36901e-07 Force max component initial, final = 0.134061 1.17501e-07 Final line search alpha, max atom move = 1 1.17501e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20137 | 0.20137 | 0.20137 | 0.0 | 79.58 Neigh | 0.0080757 | 0.0080757 | 0.0080757 | 0.0 | 3.19 Comm | 0.010544 | 0.010544 | 0.010544 | 0.0 | 4.17 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.03 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.17 Other | | 0.03252 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 90469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90469 -517.04513 -517.04513 -91.851817 6.7796692 -118.71436 -163.62076 -517.04513 0 90500 -517.04521 -517.04521 -11.436264 15.526345 -35.078495 -14.756644 -517.04521 0 90600 -517.04521 -517.04521 0.0323806 0.12376013 -0.11418743 0.087569104 -517.04521 0 90700 -517.04521 -517.04521 0.00029821204 0.00065467274 0.00027707432 -3.7110958e-05 -517.04521 0 90721 -517.04521 -517.04521 -5.2477167e-05 -2.9837247e-05 -7.4852905e-05 -5.2741349e-05 -517.04521 0 Loop time of 0.145371 on 1 procs for 252 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 = -517.0451291 -517.045214622 -517.045214622 Force two-norm initial, final = 0.165732 1.05189e-07 Force max component initial, final = 0.129747 5.93548e-08 Final line search alpha, max atom move = 1 5.93548e-08 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11174 | 0.11174 | 0.11174 | 0.0 | 76.86 Neigh | 0.008141 | 0.008141 | 0.008141 | 0.0 | 5.60 Comm | 0.0061979 | 0.0061979 | 0.0061979 | 0.0 | 4.26 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.04 Modify | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.16 Other | | 0.019 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 90721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90721 -517.06048 -517.06048 -90.097436 9.4202193 -121.60315 -158.10937 -517.06048 0 90800 -517.06056 -517.06056 -1.2527258 -4.3343608 2.3153421 -1.7391586 -517.06056 0 90900 -517.06056 -517.06056 -0.012372102 0.0085912725 -0.0094876483 -0.03621993 -517.06056 0 91000 -517.06056 -517.06056 -0.023309398 -0.068463987 -0.031315169 0.029850962 -517.06056 0 91100 -517.06056 -517.06056 0.0033855039 0.0048031289 -0.0015372513 0.0068906342 -517.06056 0 91152 -517.06056 -517.06056 -1.2018259e-05 -6.0310149e-05 -6.5181189e-05 8.943656e-05 -517.06056 0 Loop time of 0.199434 on 1 procs for 431 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 = -517.06048119 -517.060560632 -517.060560632 Force two-norm initial, final = 0.163392 1.07644e-07 Force max component initial, final = 0.12537 7.09164e-08 Final line search alpha, max atom move = 1 7.09164e-08 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15927 | 0.15927 | 0.15927 | 0.0 | 79.86 Neigh | 0.0061748 | 0.0061748 | 0.0061748 | 0.0 | 3.10 Comm | 0.0084589 | 0.0084589 | 0.0084589 | 0.0 | 4.24 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.17 Other | | 0.02512 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9465 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9465 Ave neighs/atom = 81.5948 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 : 91152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91152 -517.07529 -517.07529 -88.502497 11.499528 -124.49676 -152.51026 -517.07529 0 91200 -517.07536 -517.07536 -0.57957041 -0.015851148 -0.48575407 -1.237106 -517.07536 0 91300 -517.07536 -517.07536 -0.27534366 -0.051302912 0.29318998 -1.0679181 -517.07536 0 91400 -517.07536 -517.07536 0.22795222 0.52287618 0.08926192 0.071718555 -517.07536 0 91500 -517.07536 -517.07536 -0.023994773 -0.037516456 -0.048577457 0.014109593 -517.07536 0 91600 -517.07536 -517.07536 5.459654e-05 0.00038048423 -0.0006026671 0.00038597249 -517.07536 0 91624 -517.07536 -517.07536 -4.9808235e-06 -3.2314635e-05 7.422157e-06 9.9500075e-06 -517.07536 0 Loop time of 0.459349 on 1 procs for 472 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.075290084 -517.075363714 -517.075363714 Force two-norm initial, final = 0.161131 4.12209e-08 Force max component initial, final = 0.120924 2.56201e-08 Final line search alpha, max atom move = 1 2.56201e-08 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37071 | 0.37071 | 0.37071 | 0.0 | 80.70 Neigh | 0.006882 | 0.006882 | 0.006882 | 0.0 | 1.50 Comm | 0.010001 | 0.010001 | 0.010001 | 0.0 | 2.18 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.09 Other | | 0.07124 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9473 ave 9473 max 9473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9473 Ave neighs/atom = 81.6638 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 : 91624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91624 -517.08948 -517.08948 -87.060317 13.025175 -127.38905 -146.81707 -517.08948 0 91700 -517.08955 -517.08955 -9.3254029 -3.351532 -8.926138 -15.698539 -517.08955 0 91800 -517.08955 -517.08955 0.094905789 0.19784592 0.020133919 0.06673753 -517.08955 0 91900 -517.08955 -517.08955 0.032323513 0.061660642 0.018501049 0.016808848 -517.08955 0 92000 -517.08955 -517.08955 -1.5145925e-05 -0.0020348305 0.0023482366 -0.00035884381 -517.08955 0 92100 -517.08955 -517.08955 -6.6504318e-07 -2.5750692e-06 -3.6559826e-09 5.8359569e-07 -517.08955 0 92162 -517.08955 -517.08955 -2.2565873e-08 -9.9366272e-08 1.9134318e-08 1.2534336e-08 -517.08955 0 Loop time of 0.594359 on 1 procs for 538 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 = -517.089484157 -517.089552221 -517.089552221 Force two-norm initial, final = 0.158937 8.6208e-11 Force max component initial, final = 0.116404 7.87769e-11 Final line search alpha, max atom move = 1 7.87769e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4504 | 0.4504 | 0.4504 | 0.0 | 75.78 Neigh | 0.0094917 | 0.0094917 | 0.0094917 | 0.0 | 1.60 Comm | 0.024187 | 0.024187 | 0.024187 | 0.0 | 4.07 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.09 Other | | 0.1097 | | | 18.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9458 ave 9458 max 9458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9458 Ave neighs/atom = 81.5345 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 : 92162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92162 -517.10299 -517.10299 -85.764206 14.004943 -130.27428 -141.02328 -517.10299 0 92200 -517.10305 -517.10305 -13.128447 -23.676766 -0.045182599 -15.663393 -517.10305 0 92212 -517.10305 -517.10305 1.4960745 1.0853613 -1.4390618 4.8419242 -517.10305 0 Loop time of 0.10167 on 1 procs for 50 steps with 116 atoms 39.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -517.102993284 -517.103052582 -517.103052582 Force two-norm initial, final = 0.156804 0.00467651 Force max component initial, final = 0.111805 0.00383871 Final line search alpha, max atom move = 0.000488281 1.87437e-06 Iterations, force evaluations = 50 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089989 | 0.089989 | 0.089989 | 0.0 | 88.51 Neigh | 0.0052595 | 0.0052595 | 0.0052595 | 0.0 | 5.17 Comm | 0.0017638 | 0.0017638 | 0.0017638 | 0.0 | 1.73 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.06 Other | | 0.004577 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9458 ave 9458 max 9458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9458 Ave neighs/atom = 81.5345 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 : 92212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92212 -517.11574 -517.11574 -83.112174 15.433233 -134.58418 -130.18558 -517.11574 0 92300 -517.11581 -517.11581 1.5983183 0.09175222 4.7798177 -0.076615109 -517.11581 0 92400 -517.11581 -517.11581 0.095095718 0.2300853 0.028227847 0.026974009 -517.11581 0 92500 -517.11581 -517.11581 0.16977387 0.18750137 -0.044985224 0.36680546 -517.11581 0 92600 -517.11581 -517.11581 -0.0015392695 0.0016641016 -0.0022003323 -0.0040815778 -517.11581 0 92700 -517.11581 -517.11581 2.8185856e-06 2.0389049e-07 3.1669241e-06 5.0849422e-06 -517.11581 0 92745 -517.11581 -517.11581 -3.9757231e-07 -2.3446238e-07 -2.3217818e-07 -7.2607637e-07 -517.11581 0 Loop time of 0.394382 on 1 procs for 533 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 = -517.115735673 -517.115806535 -517.115806535 Force two-norm initial, final = 0.152815 1.29465e-09 Force max component initial, final = 0.106695 5.75609e-10 Final line search alpha, max atom move = 1 5.75609e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31796 | 0.31796 | 0.31796 | 0.0 | 80.62 Neigh | 0.010843 | 0.010843 | 0.010843 | 0.0 | 2.75 Comm | 0.011834 | 0.011834 | 0.011834 | 0.0 | 3.00 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.03 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.12 Other | | 0.05316 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3173 ave 3173 max 3173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9471 ave 9471 max 9471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9471 Ave neighs/atom = 81.6466 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 : 92745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92745 -517.12768 -517.12768 -83.584282 14.35906 -136.00051 -129.11139 -517.12768 0 92800 -517.12773 -517.12773 -5.3066798 -3.8911163 -11.49339 -0.53553322 -517.12773 0 92900 -517.12774 -517.12774 0.041495868 0.075304192 0.0080973131 0.0410861 -517.12774 0 93000 -517.12774 -517.12774 0.00013657954 2.117736e-05 0.00015733125 0.00023123001 -517.12774 0 93100 -517.12774 -517.12774 -6.0753002e-06 -6.1931733e-06 -6.1007833e-06 -5.9319441e-06 -517.12774 0 93200 -517.12774 -517.12774 2.4072693e-08 -3.1342521e-08 2.7436498e-08 7.6124103e-08 -517.12774 0 93249 -517.12774 -517.12774 7.5042514e-09 2.5785833e-08 -6.6234561e-10 -2.6107329e-09 -517.12774 0 Loop time of 0.253431 on 1 procs for 504 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 = -517.12768386 -517.12773658 -517.12773658 Force two-norm initial, final = 0.152712 2.17333e-11 Force max component initial, final = 0.107813 2.044e-11 Final line search alpha, max atom move = 1 2.044e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20577 | 0.20577 | 0.20577 | 0.0 | 81.19 Neigh | 0.0069511 | 0.0069511 | 0.0069511 | 0.0 | 2.74 Comm | 0.0098934 | 0.0098934 | 0.0098934 | 0.0 | 3.90 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.03 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.17 Other | | 0.03031 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9471 ave 9471 max 9471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9471 Ave neighs/atom = 81.6466 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 : 93249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93249 -517.13873 -517.13873 -82.687591 13.750577 -138.83041 -122.98294 -517.13873 0 93300 -517.13878 -517.13878 5.0948436 0.33093586 5.467065 9.4865298 -517.13878 0 93400 -517.13878 -517.13878 0.043556926 0.083177372 -0.095533856 0.14302726 -517.13878 0 93500 -517.13878 -517.13878 -0.00041535555 0.0038063094 0.0021279248 -0.0071803008 -517.13878 0 93600 -517.13878 -517.13878 0.00074990885 0.00080288367 0.00070586449 0.00074097838 -517.13878 0 93700 -517.13878 -517.13878 1.3425904e-09 -1.155856e-09 5.2995979e-09 -1.1597077e-10 -517.13878 0 93763 -517.13878 -517.13878 1.2093202e-09 3.9870554e-09 2.6253246e-10 -6.2162713e-10 -517.13878 0 Loop time of 0.252287 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.138732697 -517.138780724 -517.138780724 Force two-norm initial, final = 0.15076 4.83855e-12 Force max component initial, final = 0.110051 3.16033e-12 Final line search alpha, max atom move = 1 3.16033e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20786 | 0.20786 | 0.20786 | 0.0 | 82.39 Neigh | 0.0042026 | 0.0042026 | 0.0042026 | 0.0 | 1.67 Comm | 0.0095623 | 0.0095623 | 0.0095623 | 0.0 | 3.79 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.16 Other | | 0.03016 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9471 ave 9471 max 9471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9471 Ave neighs/atom = 81.6466 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 : 93763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93763 -517.14883 -517.14883 -81.747359 12.837009 -141.46078 -116.61831 -517.14883 0 93800 -517.14887 -517.14887 0.053567399 1.0756498 4.6736147 -5.5885623 -517.14887 0 93900 -517.14888 -517.14888 -0.069697796 2.8371992 -2.2948341 -0.75145848 -517.14888 0 94000 -517.14888 -517.14888 0.22321854 0.13787471 0.30284283 0.22893806 -517.14888 0 94088 -517.14888 -517.14888 0.034257002 0.038040679 0.048031463 0.016698865 -517.14888 0 Loop time of 0.315501 on 1 procs for 325 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.148831598 -517.148875097 -517.148875097 Force two-norm initial, final = 0.148728 5.16758e-05 Force max component initial, final = 0.112132 3.8073e-05 Final line search alpha, max atom move = 1 3.8073e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22566 | 0.22566 | 0.22566 | 0.0 | 71.52 Neigh | 0.0066376 | 0.0066376 | 0.0066376 | 0.0 | 2.10 Comm | 0.0066805 | 0.0066805 | 0.0066805 | 0.0 | 2.12 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.09 Other | | 0.07618 | | | 24.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9471 ave 9471 max 9471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9471 Ave neighs/atom = 81.6466 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 : 94088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94088 -517.15793 -517.15793 -75.997568 17.666699 -138.95529 -106.70411 -517.15793 0 94100 -517.15796 -517.15796 -10.432671 -16.982252 -21.677753 7.3619913 -517.15796 0 94200 -517.15797 -517.15797 0.15179923 0.28223335 0.2869778 -0.11381347 -517.15797 0 94300 -517.15797 -517.15797 -0.00010494748 -0.0004211205 0.00012630199 -2.0023917e-05 -517.15797 0 94353 -517.15797 -517.15797 0.00039776766 0.00062035733 -0.00010371768 0.00067666333 -517.15797 0 Loop time of 0.282735 on 1 procs for 265 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.157928171 -517.157965167 -517.157965167 Force two-norm initial, final = 0.142245 7.49993e-07 Force max component initial, final = 0.110141 5.3634e-07 Final line search alpha, max atom move = 1 5.3634e-07 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2128 | 0.2128 | 0.2128 | 0.0 | 75.26 Neigh | 0.019467 | 0.019467 | 0.019467 | 0.0 | 6.89 Comm | 0.020823 | 0.020823 | 0.020823 | 0.0 | 7.36 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.09 Other | | 0.02935 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9483 ave 9483 max 9483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9483 Ave neighs/atom = 81.75 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 : 94353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94353 -517.16599 -517.16599 -67.406798 25.878954 -133.45405 -94.645301 -517.16599 0 94400 -517.16602 -517.16602 -0.70708243 -2.5347921 -10.626007 11.039552 -517.16602 0 94500 -517.16602 -517.16602 0.012157539 0.25039385 -0.3283468 0.11442557 -517.16602 0 94600 -517.16602 -517.16602 -0.003320149 -0.0043096945 0.0029431262 -0.0085938788 -517.16602 0 94700 -517.16602 -517.16602 -0.00012652773 -0.00030560504 0.00013053273 -0.00020451087 -517.16602 0 94771 -517.16602 -517.16602 -3.7426938e-08 -2.046837e-06 -2.2379043e-06 4.1724605e-06 -517.16602 0 Loop time of 0.463854 on 1 procs for 418 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 = -517.165991872 -517.166021535 -517.166021535 Force two-norm initial, final = 0.133527 4.55652e-09 Force max component initial, final = 0.105776 3.30706e-09 Final line search alpha, max atom move = 1 3.30706e-09 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39709 | 0.39709 | 0.39709 | 0.0 | 85.61 Neigh | 0.015013 | 0.015013 | 0.015013 | 0.0 | 3.24 Comm | 0.0084295 | 0.0084295 | 0.0084295 | 0.0 | 1.82 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.08 Other | | 0.04285 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9483 ave 9483 max 9483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9483 Ave neighs/atom = 81.75 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94771 -517.173 -517.173 -58.669569 34.076695 -127.7288 -82.356598 -517.173 0 94800 -517.17302 -517.17302 -1.2030852 -1.0233237 9.5773415 -12.163273 -517.17302 0 94900 -517.17302 -517.17302 -0.046352493 0.0060191677 -0.052477304 -0.092599343 -517.17302 0 94910 -517.17302 -517.17302 -0.28220169 -0.35299683 -0.3159124 -0.17769585 -517.17302 0 Loop time of 0.164505 on 1 procs for 139 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 = -517.173000092 -517.173023253 -517.173023253 Force two-norm initial, final = 0.125251 0.000455131 Force max component initial, final = 0.101235 0.000279758 Final line search alpha, max atom move = 1 0.000279758 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14736 | 0.14736 | 0.14736 | 0.0 | 89.58 Neigh | 0.0034778 | 0.0034778 | 0.0034778 | 0.0 | 2.11 Comm | 0.0033226 | 0.0033226 | 0.0033226 | 0.0 | 2.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.08 Other | | 0.01017 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9483 ave 9483 max 9483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9483 Ave neighs/atom = 81.75 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94910 -517.17894 -517.17894 -50.09307 41.892741 -122.14202 -70.029935 -517.17894 0 95000 -517.17895 -517.17895 0.70307622 1.3283488 -0.038824817 0.81970466 -517.17895 0 95100 -517.17895 -517.17895 0.085177497 0.15685967 -0.0065651996 0.10523802 -517.17895 0 95200 -517.17895 -517.17895 0.10400824 0.23261066 -0.041241623 0.12065568 -517.17895 0 95300 -517.17895 -517.17895 -0.0013574426 -0.0019969339 0.0012687081 -0.0033441021 -517.17895 0 95400 -517.17895 -517.17895 -2.3373444e-05 -2.38522e-05 -3.2124957e-05 -1.4143175e-05 -517.17895 0 95500 -517.17895 -517.17895 1.8638577e-07 -2.6223525e-07 -3.5936122e-07 1.1807538e-06 -517.17895 0 95575 -517.17895 -517.17895 7.240529e-09 3.8661717e-09 1.8634961e-08 -7.7954523e-10 -517.17895 0 Loop time of 0.746155 on 1 procs for 665 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 = -517.178936543 -517.178953894 -517.178953894 Force two-norm initial, final = 0.117813 1.75631e-11 Force max component initial, final = 0.0968036 1.47694e-11 Final line search alpha, max atom move = 1 1.47694e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6202 | 0.6202 | 0.6202 | 0.0 | 83.12 Neigh | 0.0022521 | 0.0022521 | 0.0022521 | 0.0 | 0.30 Comm | 0.013601 | 0.013601 | 0.013601 | 0.0 | 1.82 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.09 Other | | 0.1093 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9483 ave 9483 max 9483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9483 Ave neighs/atom = 81.75 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 : 95575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95575 -517.18379 -517.18379 -40.808887 50.412022 -115.73153 -57.107154 -517.18379 0 95600 -517.1838 -517.1838 -1.3455693 -1.391609 -1.9639991 -0.68109973 -517.1838 0 95700 -517.1838 -517.1838 0.31306042 0.36588132 0.31698728 0.25631264 -517.1838 0 95800 -517.1838 -517.1838 0.56102269 0.94751369 0.24935932 0.48619505 -517.1838 0 95900 -517.1838 -517.1838 0.055896311 0.053927522 0.083012391 0.03074902 -517.1838 0 96000 -517.1838 -517.1838 -0.10495277 -0.15915236 -0.042185757 -0.11352018 -517.1838 0 96100 -517.1838 -517.1838 0.0021440561 0.0039774035 0.0013162399 0.001138525 -517.1838 0 96177 -517.1838 -517.1838 -3.756339e-05 -2.417847e-05 -0.00044964646 0.00036113475 -517.1838 0 Loop time of 0.514966 on 1 procs for 602 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 = -517.183788925 -517.183801599 -517.183801599 Force two-norm initial, final = 0.110794 4.86354e-07 Force max component initial, final = 0.0917205 3.56365e-07 Final line search alpha, max atom move = 1 3.56365e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44733 | 0.44733 | 0.44733 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011727 | 0.011727 | 0.011727 | 0.0 | 2.28 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.11 Other | | 0.05526 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9483 ave 9483 max 9483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9483 Ave neighs/atom = 81.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96177 -517.18755 -517.18755 -31.661701 58.597656 -109.44975 -44.133014 -517.18755 0 96200 -517.18756 -517.18756 0.60700069 0.028455404 1.818866 -0.026319364 -517.18756 0 96300 -517.18756 -517.18756 -0.20974369 -0.29708074 -0.30098434 -0.031165999 -517.18756 0 96400 -517.18756 -517.18756 -0.3008472 -0.34883537 -0.58016432 0.026458091 -517.18756 0 96500 -517.18756 -517.18756 -0.017994512 -0.03426055 0.0244951 -0.044218086 -517.18756 0 96600 -517.18756 -517.18756 -5.2179685e-05 -4.1599145e-05 -5.1840392e-05 -6.3099517e-05 -517.18756 0 96700 -517.18756 -517.18756 1.0973063e-09 2.1641389e-08 4.0982895e-08 -5.9332365e-08 -517.18756 0 96752 -517.18756 -517.18756 -5.5095293e-09 -1.6463384e-08 -4.2298546e-09 4.1646504e-09 -517.18756 0 Loop time of 0.33124 on 1 procs for 575 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 = -517.187550673 -517.187559412 -517.187559412 Force two-norm initial, final = 0.105051 1.44437e-11 Force max component initial, final = 0.0867401 1.30467e-11 Final line search alpha, max atom move = 1 1.30467e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27807 | 0.27807 | 0.27807 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011822 | 0.011822 | 0.011822 | 0.0 | 3.57 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.17 Other | | 0.04067 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9483 ave 9483 max 9483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9483 Ave neighs/atom = 81.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96752 -517.19022 -517.19022 -22.352983 66.829751 -102.97101 -30.917685 -517.19022 0 96800 -517.19023 -517.19023 3.1574353 7.0677833 0.65028622 1.7542364 -517.19023 0 96900 -517.19023 -517.19023 0.0025259772 0.010530496 -0.0045507182 0.0015981534 -517.19023 0 97000 -517.19023 -517.19023 0.00071852349 0.00048634498 0.0011463282 0.00052289731 -517.19023 0 97100 -517.19023 -517.19023 1.0011418e-06 5.9075577e-07 1.5663615e-06 8.4630817e-07 -517.19023 0 97106 -517.19023 -517.19023 3.4175137e-08 5.20393e-08 5.2508326e-08 -2.0222158e-09 -517.19023 0 Loop time of 0.226452 on 1 procs for 354 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.190219623 -517.19022537 -517.19022537 Force two-norm initial, final = 0.100653 9.1312e-10 Force max component initial, final = 0.0816042 2.16708e-10 Final line search alpha, max atom move = 1 2.16708e-10 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.175 | 0.175 | 0.175 | 0.0 | 77.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016708 | 0.016708 | 0.016708 | 0.0 | 7.38 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.14 Other | | 0.03437 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9483 ave 9483 max 9483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9483 Ave neighs/atom = 81.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97106 -517.1918 -517.1918 -12.948457 75.110004 -96.292461 -17.662915 -517.1918 0 97200 -517.1918 -517.1918 0.072518948 0.055863412 0.071668809 0.090024623 -517.1918 0 97300 -517.1918 -517.1918 0.00017330445 6.242905e-05 0.0010062364 -0.00054875208 -517.1918 0 97400 -517.1918 -517.1918 2.3038002e-07 3.206375e-07 -4.8906978e-07 8.5957235e-07 -517.1918 0 97497 -517.1918 -517.1918 4.7596886e-09 -1.4735499e-08 2.6731233e-08 2.2833317e-09 -517.1918 0 Loop time of 0.231375 on 1 procs for 391 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 = -517.191798933 -517.191802714 -517.191802714 Force two-norm initial, final = 0.0979043 3.60141e-11 Force max component initial, final = 0.0763105 2.11849e-11 Final line search alpha, max atom move = 1 2.11849e-11 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19284 | 0.19284 | 0.19284 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081589 | 0.0081589 | 0.0081589 | 0.0 | 3.53 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.17 Other | | 0.02992 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9483 ave 9483 max 9483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9483 Ave neighs/atom = 81.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97497 -517.1923 -517.1923 -3.8522991 83.301705 -89.486286 -5.3723162 -517.1923 0 97500 -517.1923 -517.1923 -0.49804391 -0.85047308 -0.11460564 -0.52905302 -517.1923 0 97600 -517.1923 -517.1923 -0.0063784486 -0.0059106273 0.0014604938 -0.014685212 -517.1923 0 97700 -517.1923 -517.1923 0.0043528682 0.0031364105 0.0052261827 0.0046960114 -517.1923 0 97800 -517.1923 -517.1923 0.00011387156 8.7497394e-05 0.00012942222 0.00012469507 -517.1923 0 97900 -517.1923 -517.1923 1.1743697e-06 -2.9827517e-06 4.4487262e-06 2.0571348e-06 -517.1923 0 97952 -517.1923 -517.1923 4.2700735e-09 1.2791154e-08 1.1717726e-08 -1.1698659e-08 -517.1923 0 Loop time of 0.235569 on 1 procs for 455 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.192296498 -517.192299377 -517.192299377 Force two-norm initial, final = 0.0969916 3.75688e-11 Force max component initial, final = 0.0709162 1.01363e-11 Final line search alpha, max atom move = 1 1.01363e-11 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19818 | 0.19818 | 0.19818 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084934 | 0.0084934 | 0.0084934 | 0.0 | 3.61 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.16 Other | | 0.02843 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9482 ave 9482 max 9482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9482 Ave neighs/atom = 81.7414 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:14 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52422 3.52422 3.52422 Created orthogonal box = (0 0 0) to (4.31627 2.492 118.013) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75503 4.984 6.10413 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 2 1 38 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) = 4.347 | 4.347 | 4.347 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -516.50957 -516.50957 2841.9606 -722.07219 -722.07219 9970.0262 -516.50957 0 100 -516.95512 -516.95512 165.44875 -523.37422 789.28527 230.4352 -516.95512 0 200 -516.96479 -516.96479 -226.757 -88.909106 -344.82637 -246.53552 -516.96479 0 300 -516.96663 -516.96663 -5.241077 -10.096056 1.0644752 -6.6916506 -516.96663 0 400 -516.96667 -516.96667 27.458367 76.1451 19.99511 -13.765111 -516.96667 0 500 -516.96669 -516.96669 0.19647719 0.25422353 0.24273386 0.092474178 -516.96669 0 600 -516.96669 -516.96669 0.0035138384 -0.018574453 0.04458676 -0.015470792 -516.96669 0 700 -516.96669 -516.96669 -5.5089502e-06 -5.7310161e-05 3.2829464e-05 7.9538463e-06 -516.96669 0 800 -516.96669 -516.96669 7.4857748e-08 -1.6666035e-07 3.6310342e-07 2.8130178e-08 -516.96669 0 900 -516.96669 -516.96669 -1.8169641e-08 4.2101451e-08 -6.7723712e-08 -2.8886661e-08 -516.96669 0 986 -516.96669 -516.96669 7.4885961e-09 6.4212378e-08 -4.534861e-08 3.6020203e-09 -516.96669 0 Loop time of 0.667209 on 1 procs for 986 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.509574585 -516.96669417 -516.96669417 Force two-norm initial, final = 8.86135 6.60315e-11 Force max component initial, final = 7.89902 5.09666e-11 Final line search alpha, max atom move = 1 5.09666e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46293 | 0.46293 | 0.46293 | 0.0 | 69.38 Neigh | 0.086691 | 0.086691 | 0.086691 | 0.0 | 12.99 Comm | 0.025367 | 0.025367 | 0.025367 | 0.0 | 3.80 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09207 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 256 Dangerous builds = 169 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.472 | 4.472 | 4.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986 -516.95264 -516.95264 -1005.268 1114.5436 900.06296 -5030.4104 -516.95264 0 1000 -517.16886 -517.16886 -20.79884 1914.9198 -626.06751 -1351.2488 -517.16886 0 1100 -517.21961 -517.21961 25.524254 -2.7296827 82.521285 -3.2188385 -517.21961 0 1200 -517.22376 -517.22376 -200.04905 -541.30757 -575.79271 516.95314 -517.22376 0 1300 -517.22654 -517.22654 9.343306 6.2479822 4.2315028 17.550433 -517.22654 0 1400 -517.22656 -517.22656 -14.089058 -5.6180075 -24.026651 -12.622515 -517.22656 0 1500 -517.22656 -517.22656 -10.674357 -14.895059 -12.901986 -4.226026 -517.22656 0 1600 -517.22656 -517.22656 0.22528988 -2.2654818 3.3316471 -0.39029572 -517.22656 0 1700 -517.22656 -517.22656 0.10590526 -1.2165974 1.2728437 0.26146947 -517.22656 0 1800 -517.22656 -517.22656 0.10617398 -0.30517516 0.49738115 0.12631596 -517.22656 0 1900 -517.22656 -517.22656 0.75921139 0.88330036 0.0046742044 1.3896596 -517.22656 0 2000 -517.22656 -517.22656 0.037684661 0.08208846 0.045407522 -0.014441999 -517.22656 0 2100 -517.22656 -517.22656 -0.092086514 -0.074855619 -0.10659269 -0.094811237 -517.22656 0 2200 -517.22656 -517.22656 -0.004515348 -0.0028967264 -0.020879326 0.010230008 -517.22656 0 2300 -517.22656 -517.22656 -0.00021429827 -0.0010259728 0.00025004402 0.00013303394 -517.22656 0 2400 -517.22656 -517.22656 -2.4925842e-07 3.1672204e-05 -2.2073397e-05 -1.0346582e-05 -517.22656 0 2500 -517.22656 -517.22656 -2.1449658e-08 1.7857882e-06 8.13657e-07 -2.6637942e-06 -517.22656 0 Loop time of 1.23685 on 1 procs for 1514 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.952635009 -517.226563572 -517.226563572 Force two-norm initial, final = 4.55395 9.56276e-09 Force max component initial, final = 3.99072 2.66226e-09 Final line search alpha, max atom move = 1 2.66226e-09 Iterations, force evaluations = 1514 3028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0015 | 1.0015 | 1.0015 | 0.0 | 80.97 Neigh | 0.057128 | 0.057128 | 0.057128 | 0.0 | 4.62 Comm | 0.034817 | 0.034817 | 0.034817 | 0.0 | 2.82 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1431 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9412 Ave neighs/atom = 81.1379 Neighbor list builds = 205 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 : 2500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2500 -516.51026 -516.51026 3866.6414 -17.751145 4112.9203 7504.7551 -516.51026 0 2600 -516.71783 -516.71783 55.737724 178.86471 -75.140235 63.488695 -516.71783 0 2700 -516.72122 -516.72122 13.333881 7.4906054 22.297554 10.213483 -516.72122 0 2800 -516.72126 -516.72126 2.1166258 1.9202371 1.5981171 2.8315234 -516.72126 0 2900 -516.72127 -516.72127 -4.6129726 -9.0995816 -0.71473502 -4.0246012 -516.72127 0 3000 -516.72127 -516.72127 -0.28031149 0.42836584 -0.25840478 -1.0108955 -516.72127 0 3100 -516.72127 -516.72127 -0.10127501 -0.057840276 -0.140569 -0.10541576 -516.72127 0 3200 -516.72127 -516.72127 -0.017307404 -0.027548714 -0.0042599004 -0.020113597 -516.72127 0 3300 -516.72127 -516.72127 -0.00011898284 -0.00012666285 4.9776894e-05 -0.00028006257 -516.72127 0 3400 -516.72127 -516.72127 -1.3257142e-06 -2.5162711e-06 -1.1253303e-07 -1.3483383e-06 -516.72127 0 3500 -516.72127 -516.72127 7.3976693e-09 -4.7430726e-08 9.2087281e-08 -2.2463548e-08 -516.72127 0 3551 -516.72127 -516.72127 9.7030052e-11 1.6331488e-09 7.7178952e-10 -2.1138482e-09 -516.72127 0 Loop time of 0.605902 on 1 procs for 1051 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.510257191 -516.72126897 -516.72126897 Force two-norm initial, final = 7.02563 3.75528e-12 Force max component initial, final = 5.94635 1.67647e-12 Final line search alpha, max atom move = 1 1.67647e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43654 | 0.43654 | 0.43654 | 0.0 | 72.05 Neigh | 0.074805 | 0.074805 | 0.074805 | 0.0 | 12.35 Comm | 0.024018 | 0.024018 | 0.024018 | 0.0 | 3.96 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.03 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.16 Other | | 0.06942 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 Neighbor list builds = 141 Dangerous builds = 76 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3551 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3551 -516.7211 -516.7211 7.3053372 5.5166181 2.740929 13.658465 -516.7211 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3551 -516.7211 -516.7211 7.3053372 5.5166181 2.740929 13.658465 -516.7211 0 3600 -516.7211 -516.7211 -0.21840891 0.057322674 -0.28403189 -0.42851752 -516.7211 0 3700 -516.7211 -516.7211 -0.011034557 -0.013252554 -0.0088132287 -0.011037888 -516.7211 0 3707 -516.7211 -516.7211 -0.00066450225 0.023504482 -0.0012134447 -0.024284544 -516.7211 0 Loop time of 0.178551 on 1 procs for 156 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 = -516.721099986 -516.721100514 -516.721100514 Force two-norm initial, final = 0.012157 2.77754e-05 Force max component initial, final = 0.010858 1.93054e-05 Final line search alpha, max atom move = 1 1.93054e-05 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16306 | 0.16306 | 0.16306 | 0.0 | 91.32 Neigh | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.28 Comm | 0.0033562 | 0.0033562 | 0.0033562 | 0.0 | 1.88 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.08 Other | | 0.01146 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9419 Ave neighs/atom = 81.1983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3707 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3707 -516.72103 -516.72103 3.7944084 1.9446608 0.91006155 8.5285028 -516.72103 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3707 -516.72103 -516.72103 3.7944084 1.9446608 0.91006155 8.5285028 -516.72103 0 3800 -516.72103 -516.72103 0.04588641 0.064642813 0.020279149 0.052737268 -516.72103 0 3900 -516.72103 -516.72103 2.3420253e-05 -0.00018795142 -0.00057319966 0.00083141184 -516.72103 0 3928 -516.72103 -516.72103 9.879738e-06 -3.1720661e-05 6.3308165e-05 -1.9482903e-06 -516.72103 0 Loop time of 0.111624 on 1 procs for 221 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.721032913 -516.721033065 -516.721033065 Force two-norm initial, final = 0.00708295 7.0898e-08 Force max component initial, final = 0.00677989 5.03282e-08 Final line search alpha, max atom move = 1 5.03282e-08 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093953 | 0.093953 | 0.093953 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040734 | 0.0040734 | 0.0040734 | 0.0 | 3.65 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.03 Modify | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.15 Other | | 0.01339 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3928 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3928 -516.72107 -516.72107 0.29055437 -1.6765202 -0.91742187 3.4656052 -516.72107 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using '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) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3928 -516.72107 -516.72107 0.29055437 -1.6765202 -0.91742187 3.4656052 -516.72107 0 4000 -516.72107 -516.72107 0.012664814 -0.025198936 0.018345488 0.044847889 -516.72107 0 4022 -516.72107 -516.72107 0.00054945269 0.00072555886 0.00054728461 0.0003755146 -516.72107 0 Loop time of 0.0375929 on 1 procs for 94 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.721065901 -516.721065916 -516.721065916 Force two-norm initial, final = 0.00318382 3.50389e-06 Force max component initial, final = 0.00275506 6.09433e-07 Final line search alpha, max atom move = 1 6.09433e-07 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030826 | 0.030826 | 0.030826 | 0.0 | 82.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018551 | 0.0018551 | 0.0018551 | 0.0 | 4.93 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.19 Other | | 0.004823 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4022 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4022 -516.72104 -516.72104 0.29332587 1.2887516 0.68785621 -1.0966302 -516.72104 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4022 -516.72104 -516.72104 0.29332587 1.2887516 0.68785621 -1.0966302 -516.72104 0 4040 -516.72104 -516.72104 0.01572849 0.039847404 0.056645104 -0.049307039 -516.72104 0 Loop time of 0.00732899 on 1 procs for 18 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.72103697 -516.721036975 -516.721036975 Force two-norm initial, final = 0.00149728 6.9712e-05 Force max component initial, final = 0.00102452 4.50312e-05 Final line search alpha, max atom move = 1 4.50312e-05 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0060735 | 0.0060735 | 0.0060735 | 0.0 | 82.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 4.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.21 Other | | 0.0009258 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4040 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4040 -516.72103 -516.72103 -0.56537644 0.42843143 0.28680984 -2.4113706 -516.72103 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4040 -516.72103 -516.72103 -0.56537644 0.42843143 0.28680984 -2.4113706 -516.72103 0 4100 -516.72103 -516.72103 -0.10069685 -0.14509045 -0.088663279 -0.068336807 -516.72103 0 4200 -516.72103 -516.72103 -0.00069311203 -0.0010583617 0.00055761693 -0.0015785913 -516.72103 0 4300 -516.72103 -516.72103 -7.5741013e-07 -2.3379782e-06 1.8955724e-06 -1.8298246e-06 -516.72103 0 4400 -516.72103 -516.72103 -9.3910758e-08 -1.5520458e-07 -8.8028941e-08 -3.8498755e-08 -516.72103 0 4408 -516.72103 -516.72103 2.5397492e-08 1.0714178e-08 2.2954315e-08 4.2523982e-08 -516.72103 0 Loop time of 0.170552 on 1 procs for 368 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 = -516.721033058 -516.721033065 -516.721033065 Force two-norm initial, final = 0.00197093 7.78744e-11 Force max component initial, final = 0.00191697 3.38054e-11 Final line search alpha, max atom move = 1 3.38054e-11 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13777 | 0.13777 | 0.13777 | 0.0 | 80.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071592 | 0.0071592 | 0.0071592 | 0.0 | 4.20 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.04 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.19 Other | | 0.02523 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4408 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4408 -516.72105 -516.72105 -1.4557737 -0.51085291 -0.22698432 -3.6294839 -516.72105 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4408 -516.72105 -516.72105 -1.4557737 -0.51085291 -0.22698432 -3.6294839 -516.72105 0 4500 -516.72105 -516.72105 -0.0035235692 -0.0018335529 -0.0010358699 -0.0077012848 -516.72105 0 4600 -516.72105 -516.72105 -9.4709217e-05 -6.9681474e-05 -0.00018867872 -2.5767457e-05 -516.72105 0 4700 -516.72105 -516.72105 -5.4338665e-06 -1.324673e-05 -6.2414721e-06 3.1866028e-06 -516.72105 0 4706 -516.72105 -516.72105 -1.8661909e-05 -5.4754511e-05 -2.9341507e-05 2.8110291e-05 -516.72105 0 Loop time of 0.142163 on 1 procs for 298 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 = -516.721054198 -516.721054221 -516.721054221 Force two-norm initial, final = 0.00294871 5.44818e-08 Force max component initial, final = 0.00288534 4.35282e-08 Final line search alpha, max atom move = 1 4.35282e-08 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11558 | 0.11558 | 0.11558 | 0.0 | 81.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060225 | 0.0060225 | 0.0060225 | 0.0 | 4.24 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.19 Other | | 0.02024 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4706 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4706 -516.72104 -516.72104 0.83807177 0.36781187 0.17061875 1.9757847 -516.72104 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4706 -516.72104 -516.72104 0.83807177 0.36781187 0.17061875 1.9757847 -516.72104 0 4800 -516.72104 -516.72104 0.0095349764 0.036205914 0.0216098 -0.029210785 -516.72104 0 4900 -516.72104 -516.72104 0.00054499979 0.00058811324 0.0009871108 5.9775344e-05 -516.72104 0 5000 -516.72104 -516.72104 0.00015864984 0.00048741039 2.7956524e-05 -3.9417402e-05 -516.72104 0 5071 -516.72104 -516.72104 -4.8573346e-08 1.9071892e-06 -8.663238e-06 6.6103288e-06 -516.72104 0 Loop time of 0.290013 on 1 procs for 365 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.721040499 -516.721040507 -516.721040507 Force two-norm initial, final = 0.00162203 9.59601e-09 Force max component initial, final = 0.00157069 6.88702e-09 Final line search alpha, max atom move = 1 6.88702e-09 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26045 | 0.26045 | 0.26045 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066974 | 0.0066974 | 0.0066974 | 0.0 | 2.31 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.13 Other | | 0.02245 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5071 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5071 -516.72103 -516.72103 0.61915976 0.14302641 0.056341633 1.6581112 -516.72103 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5071 -516.72103 -516.72103 0.61915976 0.14302641 0.056341633 1.6581112 -516.72103 0 5100 -516.72103 -516.72103 -0.026453817 -0.0091258774 -0.064819748 -0.0054158252 -516.72103 0 5200 -516.72103 -516.72103 0.00025806287 -0.0013771416 0.0012834113 0.00086791893 -516.72103 0 5300 -516.72103 -516.72103 3.6990159e-05 4.1156492e-05 3.9696446e-05 3.0117539e-05 -516.72103 0 5358 -516.72103 -516.72103 1.2624834e-05 2.2898972e-05 1.1109752e-05 3.8657786e-06 -516.72103 0 Loop time of 0.260167 on 1 procs for 287 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 = -516.721033061 -516.721033065 -516.721033065 Force two-norm initial, final = 0.00133498 2.06217e-08 Force max component initial, final = 0.00131815 1.8204e-08 Final line search alpha, max atom move = 1 1.8204e-08 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19354 | 0.19354 | 0.19354 | 0.0 | 74.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055449 | 0.0055449 | 0.0055449 | 0.0 | 2.13 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.10 Other | | 0.06076 | | | 23.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5358 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5358 -516.72103 -516.72103 0.40033051 -0.081812459 -0.057929274 1.3407333 -516.72103 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5358 -516.72103 -516.72103 0.40033051 -0.081812459 -0.057929274 1.3407333 -516.72103 0 5389 -516.72103 -516.72103 0.013487211 0.0072578996 -0.10776495 0.14096868 -516.72103 0 Loop time of 0.031508 on 1 procs for 31 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 = -516.721031887 -516.72103189 -516.72103189 Force two-norm initial, final = 0.00107505 0.000142912 Force max component initial, final = 0.00106584 0.000112066 Final line search alpha, max atom move = 1 0.000112066 Iterations, force evaluations = 31 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028515 | 0.028515 | 0.028515 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.10 Other | | 0.0023 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5389 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5389 -516.72104 -516.72104 0.19507112 -0.29944797 -0.27999111 1.1646524 -516.72104 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5389 -516.72104 -516.72104 0.19507112 -0.29944797 -0.27999111 1.1646524 -516.72104 0 5400 -516.72104 -516.72104 -0.0075901443 0.066718799 0.27908602 -0.36857525 -516.72104 0 5500 -516.72104 -516.72104 -4.5613549e-05 0.00061589015 -0.0010468836 0.00029415283 -516.72104 0 5600 -516.72104 -516.72104 -1.3750923e-07 7.855097e-07 -5.8833384e-07 -6.0970354e-07 -516.72104 0 5700 -516.72104 -516.72104 -5.3262633e-09 7.881258e-09 1.3423127e-08 -3.7283175e-08 -516.72104 0 5742 -516.72104 -516.72104 3.4616796e-09 -3.1844774e-08 7.5142419e-09 3.4715571e-08 -516.72104 0 Loop time of 0.346517 on 1 procs for 353 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 = -516.721036973 -516.721036975 -516.721036975 Force two-norm initial, final = 0.00098718 3.97456e-11 Force max component initial, final = 0.000925866 2.75979e-11 Final line search alpha, max atom move = 1 2.75979e-11 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27422 | 0.27422 | 0.27422 | 0.0 | 79.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019304 | 0.019304 | 0.019304 | 0.0 | 5.57 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.016441 | 0.016441 | 0.016441 | 0.0 | 4.74 Other | | 0.03648 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5742 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5742 -516.72103 -516.72103 -0.063375437 0.18146717 0.10039812 -0.47199161 -516.72103 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5742 -516.72103 -516.72103 -0.063375437 0.18146717 0.10039812 -0.47199161 -516.72103 0 5800 -516.72103 -516.72103 -0.0010713766 -0.0014549038 -0.00078127951 -0.00097794648 -516.72103 0 5900 -516.72103 -516.72103 -2.0137709e-05 -2.0109535e-05 -2.4910422e-05 -1.5393171e-05 -516.72103 0 5924 -516.72103 -516.72103 -4.3734369e-06 -2.225727e-06 -6.0958266e-06 -4.798757e-06 -516.72103 0 Loop time of 0.182242 on 1 procs for 182 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.72103365 -516.72103365 -516.72103365 Force two-norm initial, final = 0.000413622 6.48688e-09 Force max component initial, final = 0.00037522 4.84601e-09 Final line search alpha, max atom move = 1 4.84601e-09 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15104 | 0.15104 | 0.15104 | 0.0 | 82.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040877 | 0.0040877 | 0.0040877 | 0.0 | 2.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.10 Other | | 0.02689 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5924 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5924 -516.72103 -516.72103 -0.11803429 0.1252472 0.071820955 -0.55117103 -516.72103 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5924 -516.72103 -516.72103 -0.11803429 0.1252472 0.071820955 -0.55117103 -516.72103 0 6000 -516.72103 -516.72103 -0.00060820906 -0.00087690589 -0.00046108944 -0.00048663184 -516.72103 0 6100 -516.72103 -516.72103 -6.8696296e-07 5.28811e-07 -6.0958417e-07 -1.9801157e-06 -516.72103 0 6195 -516.72103 -516.72103 3.4608756e-09 2.5357981e-08 1.0000843e-08 -2.4976197e-08 -516.72103 0 Loop time of 0.261292 on 1 procs for 271 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.72103189 -516.72103189 -516.72103189 Force two-norm initial, final = 0.000455754 3.04782e-11 Force max component initial, final = 0.000438165 2.01589e-11 Final line search alpha, max atom move = 1 2.01589e-11 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21265 | 0.21265 | 0.21265 | 0.0 | 81.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013009 | 0.013009 | 0.013009 | 0.0 | 4.98 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.10 Other | | 0.03533 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6195 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6195 -516.72103 -516.72103 -0.17269486 0.069032697 0.043255797 -0.63037308 -516.72103 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6195 -516.72103 -516.72103 -0.17269486 0.069032697 0.043255797 -0.63037308 -516.72103 0 6200 -516.72103 -516.72103 0.0059327881 -0.0035619133 0.011001629 0.010358648 -516.72103 0 6268 -516.72103 -516.72103 0.00021207889 0.00040290346 0.00026994503 -3.6611814e-05 -516.72103 0 Loop time of 0.0553279 on 1 procs for 73 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 = -516.721031694 -516.721031695 -516.721031695 Force two-norm initial, final = 0.000508113 9.23045e-07 Force max component initial, final = 0.000501129 3.20297e-07 Final line search alpha, max atom move = 1 3.20297e-07 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038142 | 0.038142 | 0.038142 | 0.0 | 68.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 2.14 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.02 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.10 Other | | 0.01593 | | | 28.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6268 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6268 -516.72103 -516.72103 -0.22715915 0.013219002 0.014954083 -0.70965052 -516.72103 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6268 -516.72103 -516.72103 -0.22715915 0.013219002 0.014954083 -0.70965052 -516.72103 0 6293 -516.72103 -516.72103 0.010015812 0.013645376 0.023495522 -0.0070934625 -516.72103 0 Loop time of 0.0215681 on 1 procs for 25 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 = -516.721033065 -516.721033065 -516.721033065 Force two-norm initial, final = 0.000567922 2.63058e-05 Force max component initial, final = 0.000564152 1.86783e-05 Final line search alpha, max atom move = 1 1.86783e-05 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019783 | 0.019783 | 0.019783 | 0.0 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001352 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6293 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6293 -516.72103 -516.72103 0.13056674 0.014265618 0.019724884 0.35770971 -516.72103 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6293 -516.72103 -516.72103 0.13056674 0.014265618 0.019724884 0.35770971 -516.72103 0 6300 -516.72103 -516.72103 -0.076629252 -0.028124306 -0.16372316 -0.03804029 -516.72103 0 6315 -516.72103 -516.72103 -0.005651403 -0.0033863099 -0.01975715 0.0061892508 -516.72103 0 Loop time of 0.022969 on 1 procs for 22 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.721032184 -516.721032184 -516.721032184 Force two-norm initial, final = 0.000287261 1.74971e-05 Force max component initial, final = 0.000284369 1.57064e-05 Final line search alpha, max atom move = 1 1.57064e-05 Iterations, force evaluations = 22 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020662 | 0.020662 | 0.020662 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 2.20 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.04 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.11 Other | | 0.001765 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6315 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6315 -516.72103 -516.72103 0.10123057 -0.016819672 -0.030670629 0.35118201 -516.72103 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6315 -516.72103 -516.72103 0.10123057 -0.016819672 -0.030670629 0.35118201 -516.72103 0 6381 -516.72103 -516.72103 -7.7922663e-05 -0.00017305988 -0.00019957927 0.00013887116 -516.72103 0 Loop time of 0.067816 on 1 procs for 66 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.721031695 -516.721031695 -516.721031695 Force two-norm initial, final = 0.000282257 7.31992e-07 Force max component initial, final = 0.00027918 2.4672e-07 Final line search alpha, max atom move = 1 2.4672e-07 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06084 | 0.06084 | 0.06084 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.10 Other | | 0.005495 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6381 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6381 -516.72103 -516.72103 0.093131845 -0.027660866 -0.018256111 0.32531251 -516.72103 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6381 -516.72103 -516.72103 0.093131845 -0.027660866 -0.018256111 0.32531251 -516.72103 0 6400 -516.72103 -516.72103 -0.00086999045 -0.014411175 -0.0032725007 0.015073704 -516.72103 0 6500 -516.72103 -516.72103 -5.3768997e-05 4.7837609e-05 -0.00026616426 5.7019664e-05 -516.72103 0 6600 -516.72103 -516.72103 4.1086631e-09 -9.7595588e-09 -1.2245697e-08 3.4331245e-08 -516.72103 0 6687 -516.72103 -516.72103 1.6785365e-08 1.5628799e-08 3.1651625e-08 3.0756723e-09 -516.72103 0 Loop time of 0.291208 on 1 procs for 306 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 = -516.721031596 -516.721031597 -516.721031597 Force two-norm initial, final = 0.000261429 2.86342e-11 Force max component initial, final = 0.000258614 2.51621e-11 Final line search alpha, max atom move = 1 2.51621e-11 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23704 | 0.23704 | 0.23704 | 0.0 | 81.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057666 | 0.0057666 | 0.0057666 | 0.0 | 1.98 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.09 Other | | 0.04809 | | | 16.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6687 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6687 -516.72103 -516.72103 0.079539337 -0.041541897 -0.025199347 0.30535925 -516.72103 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6687 -516.72103 -516.72103 0.079539337 -0.041541897 -0.025199347 0.30535925 -516.72103 0 6700 -516.72103 -516.72103 -0.0058525574 -0.0078556854 -0.0080207552 -0.0016812316 -516.72103 0 6800 -516.72103 -516.72103 3.9128504e-06 -6.6578687e-05 -2.5069628e-05 0.00010338687 -516.72103 0 6834 -516.72103 -516.72103 -3.2047803e-06 -3.1278465e-06 -6.129824e-06 -3.5667028e-07 -516.72103 0 Loop time of 0.157685 on 1 procs for 147 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 = -516.72103189 -516.72103189 -516.72103189 Force two-norm initial, final = 0.000247174 1.2758e-08 Force max component initial, final = 0.000242752 4.87304e-09 Final line search alpha, max atom move = 1 4.87304e-09 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13462 | 0.13462 | 0.13462 | 0.0 | 85.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003279 | 0.003279 | 0.003279 | 0.0 | 2.08 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.02 Modify | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.10 Other | | 0.0196 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6834 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6834 -516.72103 -516.72103 -0.038057568 0.022525173 0.013486459 -0.15018434 -516.72103 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6834 -516.72103 -516.72103 -0.038057568 0.022525173 0.013486459 -0.15018434 -516.72103 0 6888 -516.72103 -516.72103 -0.0010907987 -0.0010436046 -0.0022890518 6.0260307e-05 -516.72103 0 Loop time of 0.0435178 on 1 procs for 54 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 = -516.721031694 -516.721031694 -516.721031694 Force two-norm initial, final = 0.000121881 2.01575e-06 Force max component initial, final = 0.000119392 1.81973e-06 Final line search alpha, max atom move = 1 1.81973e-06 Iterations, force evaluations = 54 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038268 | 0.038268 | 0.038268 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.14 Other | | 0.004 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6888 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6888 -516.72103 -516.72103 -0.042562558 0.017970755 0.0094176949 -0.15507613 -516.72103 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6888 -516.72103 -516.72103 -0.042562558 0.017970755 0.0094176949 -0.15507613 -516.72103 0 6900 -516.72103 -516.72103 -0.00031037844 -0.0014800671 0.00070643787 -0.00015750613 -516.72103 0 6915 -516.72103 -516.72103 0.013204356 0.017965164 0.015624165 0.0060237399 -516.72103 0 Loop time of 0.0491431 on 1 procs for 27 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 = -516.721031597 -516.721031597 -516.721031597 Force two-norm initial, final = 0.000125026 1.9653e-05 Force max component initial, final = 0.000123281 1.42818e-05 Final line search alpha, max atom move = 1 1.42818e-05 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045715 | 0.045715 | 0.045715 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 1.47 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.05 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.07 Other | | 0.00265 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6915 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6915 -516.72103 -516.72103 -0.031684336 0.033466103 0.02554522 -0.15406433 -516.72103 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6915 -516.72103 -516.72103 -0.031684336 0.033466103 0.02554522 -0.15406433 -516.72103 0 7000 -516.72103 -516.72103 0.00030691488 0.00021113712 -0.00016924787 0.00087885538 -516.72103 0 7100 -516.72103 -516.72103 -2.7150146e-07 -3.8964331e-07 -2.4856627e-07 -1.7629479e-07 -516.72103 0 7200 -516.72103 -516.72103 -3.520098e-08 -1.0415313e-08 -4.558367e-08 -4.9603958e-08 -516.72103 0 7237 -516.72103 -516.72103 8.4198349e-10 2.9520422e-09 1.6974935e-10 -5.9584104e-10 -516.72103 0 Loop time of 0.284641 on 1 procs for 322 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.721031597 -516.721031597 -516.721031597 Force two-norm initial, final = 0.000127723 5.04896e-12 Force max component initial, final = 0.000122477 2.34679e-12 Final line search alpha, max atom move = 1 2.34679e-12 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2571 | 0.2571 | 0.2571 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061538 | 0.0061538 | 0.0061538 | 0.0 | 2.16 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.02 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.10 Other | | 0.02105 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9421 Ave neighs/atom = 81.2155 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:05 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52422 3.52422 3.52422 Created orthogonal box = (0 0 0) to (4.31627 2.492 118.013) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75503 4.984 6.10413 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 2 1 38 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) = 4.347 | 4.347 | 4.347 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -516.50957 -516.50957 2841.9606 -722.07219 -722.07219 9970.0262 -516.50957 0 100 -516.95512 -516.95512 165.44875 -523.37422 789.28527 230.4352 -516.95512 0 200 -516.96479 -516.96479 -226.757 -88.909106 -344.82637 -246.53552 -516.96479 0 300 -516.96663 -516.96663 -5.241077 -10.096056 1.0644752 -6.6916506 -516.96663 0 400 -516.96667 -516.96667 27.458367 76.1451 19.99511 -13.765111 -516.96667 0 500 -516.96669 -516.96669 0.19647719 0.25422353 0.24273386 0.092474178 -516.96669 0 600 -516.96669 -516.96669 0.0035138384 -0.018574453 0.04458676 -0.015470792 -516.96669 0 700 -516.96669 -516.96669 -5.5089502e-06 -5.7310161e-05 3.2829464e-05 7.9538463e-06 -516.96669 0 800 -516.96669 -516.96669 7.4857748e-08 -1.6666035e-07 3.6310342e-07 2.8130178e-08 -516.96669 0 900 -516.96669 -516.96669 -1.8169641e-08 4.2101451e-08 -6.7723712e-08 -2.8886661e-08 -516.96669 0 986 -516.96669 -516.96669 7.4885961e-09 6.4212378e-08 -4.534861e-08 3.6020203e-09 -516.96669 0 Loop time of 1.31256 on 1 procs for 986 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 = -516.509574585 -516.96669417 -516.96669417 Force two-norm initial, final = 8.86135 6.60315e-11 Force max component initial, final = 7.89902 5.09666e-11 Final line search alpha, max atom move = 1 5.09666e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98093 | 0.98093 | 0.98093 | 0.0 | 74.73 Neigh | 0.17209 | 0.17209 | 0.17209 | 0.0 | 13.11 Comm | 0.043069 | 0.043069 | 0.043069 | 0.0 | 3.28 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1163 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9363 ave 9363 max 9363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9363 Ave neighs/atom = 80.7155 Neighbor list builds = 256 Dangerous builds = 169 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.472 | 4.472 | 4.472 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986 -516.95264 -516.95264 -1005.268 1114.5436 900.06296 -5030.4104 -516.95264 0 1000 -517.16886 -517.16886 -20.79884 1914.9198 -626.06751 -1351.2488 -517.16886 0 1100 -517.21961 -517.21961 25.524254 -2.7296827 82.521285 -3.2188385 -517.21961 0 1200 -517.22376 -517.22376 -200.04905 -541.30757 -575.79271 516.95314 -517.22376 0 1300 -517.22654 -517.22654 9.343306 6.2479822 4.2315028 17.550433 -517.22654 0 1400 -517.22656 -517.22656 -14.089058 -5.6180075 -24.026651 -12.622515 -517.22656 0 1500 -517.22656 -517.22656 -10.674357 -14.895059 -12.901986 -4.226026 -517.22656 0 1600 -517.22656 -517.22656 0.22528988 -2.2654818 3.3316471 -0.39029572 -517.22656 0 1700 -517.22656 -517.22656 0.10590526 -1.2165974 1.2728437 0.26146947 -517.22656 0 1800 -517.22656 -517.22656 0.10617398 -0.30517516 0.49738115 0.12631596 -517.22656 0 1900 -517.22656 -517.22656 0.75921139 0.88330036 0.0046742044 1.3896596 -517.22656 0 2000 -517.22656 -517.22656 0.037684661 0.08208846 0.045407522 -0.014441999 -517.22656 0 2100 -517.22656 -517.22656 -0.092086514 -0.074855619 -0.10659269 -0.094811237 -517.22656 0 2200 -517.22656 -517.22656 -0.004515348 -0.0028967264 -0.020879326 0.010230008 -517.22656 0 2300 -517.22656 -517.22656 -0.00021429827 -0.0010259728 0.00025004402 0.00013303394 -517.22656 0 2400 -517.22656 -517.22656 -2.4925842e-07 3.1672204e-05 -2.2073397e-05 -1.0346582e-05 -517.22656 0 2500 -517.22656 -517.22656 -2.1449658e-08 1.7857882e-06 8.13657e-07 -2.6637942e-06 -517.22656 0 Loop time of 1.58432 on 1 procs for 1514 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.952635009 -517.226563572 -517.226563572 Force two-norm initial, final = 4.55395 9.56276e-09 Force max component initial, final = 3.99072 2.66226e-09 Final line search alpha, max atom move = 1 2.66226e-09 Iterations, force evaluations = 1514 3028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2106 | 1.2106 | 1.2106 | 0.0 | 76.41 Neigh | 0.1322 | 0.1322 | 0.1322 | 0.0 | 8.34 Comm | 0.062988 | 0.062988 | 0.062988 | 0.0 | 3.98 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1783 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9412 Ave neighs/atom = 81.1379 Neighbor list builds = 205 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 : 2500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2500 -517.19164 -517.19164 293.70344 7.8685867 7.3334341 865.90831 -517.19164 0 2600 -517.19264 -517.19264 -0.6271098 -38.528535 36.865917 -0.21871159 -517.19264 0 2700 -517.19266 -517.19266 -0.28720738 -0.94473648 1.0076509 -0.92453657 -517.19266 0 2800 -517.19266 -517.19266 1.2145136 1.6791571 0.43201968 1.5323641 -517.19266 0 2900 -517.19266 -517.19266 -0.22395146 0.19654127 -0.61915976 -0.24923588 -517.19266 0 3000 -517.19266 -517.19266 0.073665098 0.14314627 0.1578641 -0.080015071 -517.19266 0 3100 -517.19266 -517.19266 -0.020841009 0.05432667 -0.1109972 -0.0058524961 -517.19266 0 3151 -517.19266 -517.19266 0.081540944 0.1111149 0.044341725 0.089166204 -517.19266 0 Loop time of 0.394384 on 1 procs for 651 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -517.191644676 -517.192663224 -517.192663224 Force two-norm initial, final = 0.691242 0.000151176 Force max component initial, final = 0.686097 8.80624e-05 Final line search alpha, max atom move = 1 8.80624e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31095 | 0.31095 | 0.31095 | 0.0 | 78.84 Neigh | 0.018542 | 0.018542 | 0.018542 | 0.0 | 4.70 Comm | 0.015577 | 0.015577 | 0.015577 | 0.0 | 3.95 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.17 Other | | 0.04854 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9468 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9468 Ave neighs/atom = 81.6207 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 : 3151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3151 -516.50376 -516.50376 3764.641 95.024371 4110.3396 7088.5592 -516.50376 0 3200 -516.69249 -516.69249 -494.66247 -378.43387 -1130.802 25.24841 -516.69249 0 3300 -516.70385 -516.70385 3.6213436 1.2965873 6.354835 3.2126085 -516.70385 0 3400 -516.70388 -516.70388 -0.36348634 -0.2075256 -0.25724305 -0.62569038 -516.70388 0 3500 -516.70388 -516.70388 -0.16958795 -0.26934402 0.019237768 -0.25865759 -516.70388 0 3600 -516.70388 -516.70388 -0.00036581251 0.00046831263 -0.0025446966 0.00097894642 -516.70388 0 3700 -516.70388 -516.70388 -3.8501862e-06 5.2980453e-06 -1.176306e-05 -5.0855439e-06 -516.70388 0 3800 -516.70388 -516.70388 -3.8025129e-07 -5.2508045e-07 5.2428539e-07 -1.1399588e-06 -516.70388 0 3900 -516.70388 -516.70388 -6.7996141e-09 -2.4853605e-08 -6.1267598e-09 1.0581523e-08 -516.70388 0 3945 -516.70388 -516.70388 2.0489646e-09 7.3559136e-09 3.7192909e-09 -4.9283106e-09 -516.70388 0 Loop time of 0.547577 on 1 procs for 794 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.503762846 -516.703882318 -516.703882318 Force two-norm initial, final = 6.74426 1.09883e-11 Force max component initial, final = 5.61757 5.84685e-12 Final line search alpha, max atom move = 1 5.84685e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41778 | 0.41778 | 0.41778 | 0.0 | 76.30 Neigh | 0.053186 | 0.053186 | 0.053186 | 0.0 | 9.71 Comm | 0.019274 | 0.019274 | 0.019274 | 0.0 | 3.52 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.14 Other | | 0.05638 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9432 ave 9432 max 9432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9432 Ave neighs/atom = 81.3103 Neighbor list builds = 117 Dangerous builds = 71 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3945 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3945 -516.70373 -516.70373 5.3293339 5.3644162 2.7277913 7.8957942 -516.70373 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9432 ave 9432 max 9432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9432 Ave neighs/atom = 81.3103 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3945 -516.70373 -516.70373 5.3293339 5.3644162 2.7277913 7.8957942 -516.70373 0 4000 -516.70373 -516.70373 -0.0080996637 0.046247503 -0.026599473 -0.043947021 -516.70373 0 4100 -516.70373 -516.70373 -0.0034968347 -0.0051124185 0.0068706246 -0.01224871 -516.70373 0 4200 -516.70373 -516.70373 -0.00065902801 0.0025010012 -0.0029531125 -0.0015249727 -516.70373 0 4259 -516.70373 -516.70373 0.00080983179 0.0021539525 -0.00014017373 0.00041571659 -516.70373 0 Loop time of 0.14585 on 1 procs for 314 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 = -516.703729615 -516.703729906 -516.703729906 Force two-norm initial, final = 0.00816317 1.7687e-06 Force max component initial, final = 0.00627738 1.71246e-06 Final line search alpha, max atom move = 1 1.71246e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11831 | 0.11831 | 0.11831 | 0.0 | 81.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062029 | 0.0062029 | 0.0062029 | 0.0 | 4.25 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.04 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.21 Other | | 0.02098 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9432 ave 9432 max 9432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9432 Ave neighs/atom = 81.3103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4259 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4259 -516.70368 -516.70368 1.8359565 1.7731741 0.898244 2.8364513 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4259 -516.70368 -516.70368 1.8359565 1.7731741 0.898244 2.8364513 -516.70368 0 4300 -516.70368 -516.70368 -0.011158912 0.0039007167 -0.0025617503 -0.034815703 -516.70368 0 4400 -516.70368 -516.70368 -0.0069576831 -0.0057943994 0.0043449288 -0.019423579 -516.70368 0 4500 -516.70368 -516.70368 -0.00060516493 -0.0012461103 -0.00056539507 -3.9893897e-06 -516.70368 0 4509 -516.70368 -516.70368 3.9673645e-05 1.4255781e-05 2.9466615e-05 7.529854e-05 -516.70368 0 Loop time of 0.159576 on 1 procs for 250 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.703678468 -516.703678513 -516.703678513 Force two-norm initial, final = 0.00288614 2.13526e-07 Force max component initial, final = 0.00225507 5.98647e-08 Final line search alpha, max atom move = 1 5.98647e-08 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13425 | 0.13425 | 0.13425 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055256 | 0.0055256 | 0.0055256 | 0.0 | 3.46 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.17 Other | | 0.01947 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4509 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4509 -516.70373 -516.70373 -1.658842 -1.8237963 -0.93041072 -2.2223189 -516.70373 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4509 -516.70373 -516.70373 -1.658842 -1.8237963 -0.93041072 -2.2223189 -516.70373 0 4599 -516.70373 -516.70373 0.001211652 0.0023924147 0.012617289 -0.011374747 -516.70373 0 Loop time of 0.113835 on 1 procs for 90 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 = -516.703727799 -516.703727838 -516.703727838 Force two-norm initial, final = 0.00254684 1.37776e-05 Force max component initial, final = 0.00176682 1.00311e-05 Final line search alpha, max atom move = 1 1.00311e-05 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096047 | 0.096047 | 0.096047 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021725 | 0.0021725 | 0.0021725 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.10 Other | | 0.01551 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4599 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4599 -516.70369 -516.70369 1.2679774 1.3635858 0.70647808 1.7338683 -516.70369 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4599 -516.70369 -516.70369 1.2679774 1.3635858 0.70647808 1.7338683 -516.70369 0 4600 -516.70369 -516.70369 -0.21460381 -0.13326443 -0.50169825 -0.008848741 -516.70369 0 4700 -516.70369 -516.70369 -0.016689825 0.025327594 -0.0025708855 -0.072826183 -516.70369 0 4800 -516.70369 -516.70369 -0.017862326 -0.003595194 -0.023637464 -0.026354318 -516.70369 0 4900 -516.70369 -516.70369 -0.0029798576 -0.0031091625 -0.0040514419 -0.0017789683 -516.70369 0 5000 -516.70369 -516.70369 -3.5158497e-08 -5.4131261e-07 -5.4797362e-07 9.8381075e-07 -516.70369 0 5067 -516.70369 -516.70369 -2.4056533e-09 1.0187463e-07 -1.6686012e-08 -9.2405575e-08 -516.70369 0 Loop time of 0.401509 on 1 procs for 468 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.703690564 -516.703690582 -516.703690582 Force two-norm initial, final = 0.00192542 1.13815e-10 Force max component initial, final = 0.00137848 8.09936e-11 Final line search alpha, max atom move = 1 8.09936e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31776 | 0.31776 | 0.31776 | 0.0 | 79.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009855 | 0.009855 | 0.009855 | 0.0 | 2.45 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.11 Other | | 0.07337 | | | 18.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5067 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5067 -516.70368 -516.70368 0.39325392 0.46254062 0.23663128 0.48058986 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5067 -516.70368 -516.70368 0.39325392 0.46254062 0.23663128 0.48058986 -516.70368 0 5100 -516.70368 -516.70368 0.022383463 0.069606241 0.013860201 -0.016316054 -516.70368 0 5200 -516.70368 -516.70368 3.7153587e-05 0.00010643637 -9.2521533e-05 9.7545919e-05 -516.70368 0 5275 -516.70368 -516.70368 -2.3654106e-06 2.3750633e-05 -2.9829099e-06 -2.7863955e-05 -516.70368 0 Loop time of 0.092195 on 1 procs for 208 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.703678508 -516.703678513 -516.703678513 Force two-norm initial, final = 0.000643482 2.92609e-08 Force max component initial, final = 0.000382084 2.21527e-08 Final line search alpha, max atom move = 1 2.21527e-08 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07474 | 0.07474 | 0.07474 | 0.0 | 81.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039172 | 0.0039172 | 0.0039172 | 0.0 | 4.25 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.05 Modify | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.20 Other | | 0.01331 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5275 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5275 -516.70369 -516.70369 -0.48025186 -0.43617049 -0.220567 -0.7840181 -516.70369 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5275 -516.70369 -516.70369 -0.48025186 -0.43617049 -0.220567 -0.7840181 -516.70369 0 5300 -516.70369 -516.70369 0.020634338 0.034893646 0.014886673 0.012122695 -516.70369 0 5346 -516.70369 -516.70369 0.0090744469 0.037080248 -0.046103863 0.036246956 -516.70369 0 Loop time of 0.0374041 on 1 procs for 71 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.703691609 -516.703691614 -516.703691614 Force two-norm initial, final = 0.000800441 5.69371e-05 Force max component initial, final = 0.00062332 3.6654e-05 Final line search alpha, max atom move = 1 3.6654e-05 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030181 | 0.030181 | 0.030181 | 0.0 | 80.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015974 | 0.0015974 | 0.0015974 | 0.0 | 4.27 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.04 Modify | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.22 Other | | 0.005529 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5346 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5346 -516.70368 -516.70368 0.35852811 0.3675181 0.12133054 0.58673569 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5346 -516.70368 -516.70368 0.35852811 0.3675181 0.12133054 0.58673569 -516.70368 0 5400 -516.70368 -516.70368 0.002592403 -0.0011032491 0.0045386335 0.0043418246 -516.70368 0 5500 -516.70368 -516.70368 5.9041279e-05 5.3745077e-05 8.805917e-05 3.5319589e-05 -516.70368 0 5600 -516.70368 -516.70368 -1.4964043e-07 -5.2967021e-07 -2.0488698e-07 2.8563589e-07 -516.70368 0 5632 -516.70368 -516.70368 7.8980928e-09 1.0586419e-08 2.5594391e-10 1.2851915e-08 -516.70368 0 Loop time of 0.133638 on 1 procs for 286 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.703681915 -516.703681917 -516.703681917 Force two-norm initial, final = 0.000588392 2.28425e-11 Force max component initial, final = 0.000466474 1.02177e-11 Final line search alpha, max atom move = 1 1.02177e-11 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1081 | 0.1081 | 0.1081 | 0.0 | 80.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056674 | 0.0056674 | 0.0056674 | 0.0 | 4.24 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.04 Modify | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.20 Other | | 0.01954 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5632 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5632 -516.70368 -516.70368 0.13107796 0.10575954 0.053133629 0.23434071 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5632 -516.70368 -516.70368 0.13107796 0.10575954 0.053133629 0.23434071 -516.70368 0 5648 -516.70368 -516.70368 0.0099543182 0.051263589 0.070398962 -0.091799596 -516.70368 0 Loop time of 0.006217 on 1 procs for 16 steps with 116 atoms 128.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.703678512 -516.703678513 -516.703678513 Force two-norm initial, final = 0.00025184 0.000100883 Force max component initial, final = 0.000186308 7.29836e-05 Final line search alpha, max atom move = 1 7.29836e-05 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0050926 | 0.0050926 | 0.0050926 | 0.0 | 81.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 4.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.22 Other | | 0.0008433 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5648 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5648 -516.70368 -516.70368 -0.077343059 -0.067661192 0.0092342771 -0.17360226 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5648 -516.70368 -516.70368 -0.077343059 -0.067661192 0.0092342771 -0.17360226 -516.70368 0 5700 -516.70368 -516.70368 -0.0052566399 0.0034058759 -0.0033049874 -0.015870808 -516.70368 0 5800 -516.70368 -516.70368 -0.00012106778 2.9124107e-05 -0.0003719117 -2.0415741e-05 -516.70368 0 5900 -516.70368 -516.70368 -9.0087757e-08 7.2297046e-07 -7.5232922e-07 -2.4090452e-07 -516.70368 0 5966 -516.70368 -516.70368 4.6124497e-09 2.5480607e-08 -9.7553972e-09 -1.887861e-09 -516.70368 0 Loop time of 0.134543 on 1 procs for 318 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 = -516.7036814 -516.703681401 -516.703681401 Force two-norm initial, final = 0.000203519 2.18523e-11 Force max component initial, final = 0.000138019 2.02579e-11 Final line search alpha, max atom move = 1 2.02579e-11 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10941 | 0.10941 | 0.10941 | 0.0 | 81.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057514 | 0.0057514 | 0.0057514 | 0.0 | 4.27 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.04 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.21 Other | | 0.01904 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5966 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5966 -516.70368 -516.70368 0.070980902 0.08754919 0.044869789 0.080523728 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5966 -516.70368 -516.70368 0.070980902 0.08754919 0.044869789 0.080523728 -516.70368 0 6000 -516.70368 -516.70368 -0.017582379 -0.017409506 -0.01139752 -0.023940112 -516.70368 0 6071 -516.70368 -516.70368 3.4656825e-05 0.0005088224 -0.00027483913 -0.0001300128 -516.70368 0 Loop time of 0.0448749 on 1 procs for 105 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 = -516.70367917 -516.70367917 -516.70367917 Force two-norm initial, final = 0.000124794 4.73174e-07 Force max component initial, final = 6.96044e-05 4.0453e-07 Final line search alpha, max atom move = 1 4.0453e-07 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036454 | 0.036454 | 0.036454 | 0.0 | 81.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019639 | 0.0019639 | 0.0019639 | 0.0 | 4.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.20 Other | | 0.006354 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6071 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6071 -516.70368 -516.70368 0.016422013 0.031887465 0.016020298 0.0013582748 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6071 -516.70368 -516.70368 0.016422013 0.031887465 0.016020298 0.0013582748 -516.70368 0 6100 -516.70368 -516.70368 -0.00072977503 -0.010063009 0.0051778236 0.0026958599 -516.70368 0 6149 -516.70368 -516.70368 3.913418e-05 -0.0011125364 0.00052784961 0.00070208929 -516.70368 0 Loop time of 0.0389581 on 1 procs for 78 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.703678513 -516.703678513 -516.703678513 Force two-norm initial, final = 7.3171e-05 1.15337e-06 Force max component initial, final = 2.53516e-05 8.84502e-07 Final line search alpha, max atom move = 1 8.84502e-07 Iterations, force evaluations = 78 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031389 | 0.031389 | 0.031389 | 0.0 | 80.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 4.19 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.05 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.20 Other | | 0.00584 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6149 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6149 -516.70368 -516.70368 -0.038167737 -0.025905575 -0.011751524 -0.076846114 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6149 -516.70368 -516.70368 -0.038167737 -0.025905575 -0.011751524 -0.076846114 -516.70368 0 6200 -516.70368 -516.70368 0.00011559354 0.0001753124 -0.00022701671 0.00039848494 -516.70368 0 6300 -516.70368 -516.70368 -7.5198429e-06 -7.8215149e-07 -1.3038344e-05 -8.7390331e-06 -516.70368 0 6400 -516.70368 -516.70368 -3.1283515e-09 -2.9772316e-10 -3.5734132e-09 -5.5139181e-09 -516.70368 0 6420 -516.70368 -516.70368 -3.7863004e-09 -1.1192548e-10 -6.8142242e-09 -4.4327516e-09 -516.70368 0 Loop time of 0.134691 on 1 procs for 271 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 = -516.703679428 -516.703679428 -516.703679428 Force two-norm initial, final = 9.40696e-05 7.84177e-12 Force max component initial, final = 6.10951e-05 5.41753e-12 Final line search alpha, max atom move = 1 5.41753e-12 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10846 | 0.10846 | 0.10846 | 0.0 | 80.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058603 | 0.0058603 | 0.0058603 | 0.0 | 4.35 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.04 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.20 Other | | 0.02005 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6420 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6420 -516.70368 -516.70368 0.025936527 0.019418288 0.0097116145 0.048679678 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6420 -516.70368 -516.70368 0.025936527 0.019418288 0.0097116145 0.048679678 -516.70368 0 6500 -516.70368 -516.70368 -0.00074020063 0.00074345648 -0.0018519077 -0.0011121507 -516.70368 0 6600 -516.70368 -516.70368 -3.4106983e-09 1.7569925e-08 -1.4188098e-08 -1.3613922e-08 -516.70368 0 6625 -516.70368 -516.70368 5.9660992e-09 4.5944604e-09 -2.1179638e-09 1.5421801e-08 -516.70368 0 Loop time of 0.156398 on 1 procs for 205 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.703678774 -516.703678774 -516.703678774 Force two-norm initial, final = 5.46392e-05 2.41537e-11 Force max component initial, final = 3.87019e-05 1.22608e-11 Final line search alpha, max atom move = 1 1.22608e-11 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099595 | 0.099595 | 0.099595 | 0.0 | 63.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009208 | 0.009208 | 0.009208 | 0.0 | 5.89 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.02 Modify | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.12 Other | | 0.04739 | | | 30.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6625 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6625 -516.70368 -516.70368 0.012287964 0.0053755294 0.0025677951 0.028920568 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6625 -516.70368 -516.70368 0.012287964 0.0053755294 0.0025677951 0.028920568 -516.70368 0 6700 -516.70368 -516.70368 1.2360853e-05 4.6383978e-05 4.2613982e-05 -5.1915401e-05 -516.70368 0 6800 -516.70368 -516.70368 8.6996352e-08 4.6236043e-08 1.9837074e-07 1.6382279e-08 -516.70368 0 6900 -516.70368 -516.70368 2.8778755e-10 2.067165e-09 -1.1433361e-09 -6.0466288e-11 -516.70368 0 6909 -516.70368 -516.70368 1.7047045e-09 6.7916349e-10 2.0167175e-09 2.4182326e-09 -516.70368 0 Loop time of 0.227973 on 1 procs for 284 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.703678513 -516.703678513 -516.703678513 Force two-norm initial, final = 4.09752e-05 3.83259e-12 Force max component initial, final = 2.29928e-05 1.92257e-12 Final line search alpha, max atom move = 1 1.92257e-12 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14604 | 0.14604 | 0.14604 | 0.0 | 64.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029629 | 0.029629 | 0.029629 | 0.0 | 13.00 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.12 Other | | 0.05198 | | | 22.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6909 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6909 -516.70368 -516.70368 -0.0013605363 -0.0086673733 -0.0045756777 0.0091614422 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6909 -516.70368 -516.70368 -0.0013605363 -0.0086673733 -0.0045756777 0.0091614422 -516.70368 0 6921 -516.70368 -516.70368 0.014420446 0.014751282 0.017038002 0.011472055 -516.70368 0 Loop time of 0.00480008 on 1 procs for 12 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.703678645 -516.703678645 -516.703678645 Force two-norm initial, final = 3.51305e-05 2.02142e-05 Force max component initial, final = 9.01268e-06 1.35458e-05 Final line search alpha, max atom move = 1 1.35458e-05 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0039299 | 0.0039299 | 0.0039299 | 0.0 | 81.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 4.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.25 Other | | 0.0006535 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6921 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6921 -516.70368 -516.70368 0.016808826 0.020840263 0.020218838 0.0093673771 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6921 -516.70368 -516.70368 0.016808826 0.020840263 0.020218838 0.0093673771 -516.70368 0 7000 -516.70368 -516.70368 6.2515794e-05 2.109199e-05 3.7602365e-05 0.00012885303 -516.70368 0 7100 -516.70368 -516.70368 -9.8786749e-09 -3.9245902e-08 3.4790979e-08 -2.5181102e-08 -516.70368 0 7130 -516.70368 -516.70368 -2.8601511e-09 1.5888111e-09 -7.1167642e-09 -3.0525002e-09 -516.70368 0 Loop time of 0.0911369 on 1 procs for 209 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 = -516.70367853 -516.70367853 -516.70367853 Force two-norm initial, final = 2.9553e-05 8.29228e-12 Force max component initial, final = 1.65687e-05 5.65806e-12 Final line search alpha, max atom move = 1 5.65806e-12 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073879 | 0.073879 | 0.073879 | 0.0 | 81.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039625 | 0.0039625 | 0.0039625 | 0.0 | 4.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.04 Modify | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.20 Other | | 0.01308 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7130 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7130 -516.70368 -516.70368 -0.0010234944 0.0025785998 0.0013948431 -0.0070439261 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7130 -516.70368 -516.70368 -0.0010234944 0.0025785998 0.0013948431 -0.0070439261 -516.70368 0 7168 -516.70368 -516.70368 -2.0014767e-06 -8.9729318e-06 -4.1743568e-05 4.471207e-05 -516.70368 0 Loop time of 0.0146661 on 1 procs for 38 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.703678513 -516.703678513 -516.703678513 Force two-norm initial, final = 1.77787e-05 1.18341e-07 Force max component initial, final = 5.60015e-06 3.55475e-08 Final line search alpha, max atom move = 1 3.55475e-08 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012052 | 0.012052 | 0.012052 | 0.0 | 82.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 4.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.21 Other | | 0.001963 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7168 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7168 -516.70368 -516.70368 -0.0044377305 -0.00094130635 -0.00043269148 -0.011939194 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7168 -516.70368 -516.70368 -0.0044377305 -0.00094130635 -0.00043269148 -0.011939194 -516.70368 0 7200 -516.70368 -516.70368 -5.6622664e-07 6.5901767e-07 5.3065946e-05 -5.5423644e-05 -516.70368 0 7300 -516.70368 -516.70368 3.760019e-08 3.7703872e-07 -2.5575727e-07 -8.4808856e-09 -516.70368 0 7339 -516.70368 -516.70368 8.3866876e-08 6.4003217e-08 1.2684953e-07 6.0747882e-08 -516.70368 0 Loop time of 0.0742941 on 1 procs for 171 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 = -516.703678594 -516.703678594 -516.703678594 Force two-norm initial, final = 1.92655e-05 1.26359e-10 Force max component initial, final = 9.49205e-06 1.00849e-10 Final line search alpha, max atom move = 1 1.00849e-10 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060061 | 0.060061 | 0.060061 | 0.0 | 80.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032294 | 0.0032294 | 0.0032294 | 0.0 | 4.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.05 Modify | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.19 Other | | 0.01083 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7339 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7339 -516.70368 -516.70368 0.0026450409 0.00090514127 0.00041881989 0.0066111617 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7339 -516.70368 -516.70368 0.0026450409 0.00090514127 0.00041881989 0.0066111617 -516.70368 0 7398 -516.70368 -516.70368 -1.2473144e-05 -3.0900139e-05 -3.1221836e-05 2.4702544e-05 -516.70368 0 Loop time of 0.036618 on 1 procs for 59 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 = -516.703678541 -516.703678541 -516.703678541 Force two-norm initial, final = 9.9248e-06 5.59888e-08 Force max component initial, final = 5.25609e-06 2.48224e-08 Final line search alpha, max atom move = 1 2.48224e-08 Iterations, force evaluations = 59 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029297 | 0.029297 | 0.029297 | 0.0 | 80.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015545 | 0.0015545 | 0.0015545 | 0.0 | 4.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.23 Other | | 0.005683 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7398 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7398 -516.70368 -516.70368 0.0017794015 -3.5924377e-06 -5.8965143e-05 0.005400762 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7398 -516.70368 -516.70368 0.0017794015 -3.5924377e-06 -5.8965143e-05 0.005400762 -516.70368 0 7400 -516.70368 -516.70368 0.015731168 0.031784531 0.032306719 -0.016897746 -516.70368 0 7500 -516.70368 -516.70368 6.6231037e-09 4.2455964e-07 -2.5686314e-07 -1.4782719e-07 -516.70368 0 7596 -516.70368 -516.70368 6.2811965e-09 1.6393486e-08 1.6453393e-10 2.2855698e-09 -516.70368 0 Loop time of 0.0984719 on 1 procs for 198 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 = -516.703678513 -516.703678513 -516.703678513 Force two-norm initial, final = 9.40356e-06 1.38486e-11 Force max component initial, final = 4.29378e-06 1.30334e-11 Final line search alpha, max atom move = 1 1.30334e-11 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079396 | 0.079396 | 0.079396 | 0.0 | 80.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042036 | 0.0042036 | 0.0042036 | 0.0 | 4.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.04 Modify | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.21 Other | | 0.01463 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7596 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7596 -516.70368 -516.70368 0.00093880321 -0.00085044066 -0.00047418159 0.0041410319 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7596 -516.70368 -516.70368 0.00093880321 -0.00085044066 -0.00047418159 0.0041410319 -516.70368 0 7600 -516.70368 -516.70368 0.00013198922 -0.00363178 0.0041748168 -0.00014706919 -516.70368 0 7700 -516.70368 -516.70368 6.5442401e-08 9.4272109e-08 3.7160385e-08 6.489471e-08 -516.70368 0 7749 -516.70368 -516.70368 7.7509387e-09 -4.8219421e-10 1.3515916e-09 2.2383419e-08 -516.70368 0 Loop time of 0.0808721 on 1 procs for 153 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.703678509 -516.703678509 -516.703678509 Force two-norm initial, final = 9.01329e-06 3.00009e-11 Force max component initial, final = 3.29225e-06 1.77955e-11 Final line search alpha, max atom move = 1 1.77955e-11 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065042 | 0.065042 | 0.065042 | 0.0 | 80.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034642 | 0.0034642 | 0.0034642 | 0.0 | 4.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.05 Modify | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.22 Other | | 0.01215 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7749 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7749 -516.70368 -516.70368 8.5803219e-05 -0.0017280897 -0.00092066538 0.0029061647 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7749 -516.70368 -516.70368 8.5803219e-05 -0.0017280897 -0.00092066538 0.0029061647 -516.70368 0 7800 -516.70368 -516.70368 -6.3208037e-06 -0.00019681001 0.00024670729 -6.8859687e-05 -516.70368 0 7805 -516.70368 -516.70368 4.6911755e-05 1.6377622e-05 0.00011336469 1.0992951e-05 -516.70368 0 Loop time of 0.022846 on 1 procs for 56 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.70367853 -516.70367853 -516.70367853 Force two-norm initial, final = 8.81239e-06 9.30148e-08 Force max component initial, final = 2.3105e-06 9.01286e-08 Final line search alpha, max atom move = 1 9.01286e-08 Iterations, force evaluations = 56 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018596 | 0.018596 | 0.018596 | 0.0 | 81.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 4.22 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.07 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.19 Other | | 0.003227 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7805 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7805 -516.70368 -516.70368 0.00011077285 0.00099012594 0.00062951084 -0.0012873182 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7805 -516.70368 -516.70368 0.00011077285 0.00099012594 0.00062951084 -0.0012873182 -516.70368 0 7880 -516.70368 -516.70368 -7.6081377e-06 8.4660567e-07 -1.6159094e-05 -7.5119251e-06 -516.70368 0 Loop time of 0.037153 on 1 procs for 75 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 = -516.703678516 -516.703678516 -516.703678516 Force two-norm initial, final = 4.40496e-06 1.42787e-08 Force max component initial, final = 1.11236e-06 1.2847e-08 Final line search alpha, max atom move = 1 1.2847e-08 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029913 | 0.029913 | 0.029913 | 0.0 | 80.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015988 | 0.0015988 | 0.0015988 | 0.0 | 4.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.22 Other | | 0.005561 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7880 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7880 -516.70368 -516.70368 -0.00015698946 0.00075520049 0.00038836192 -0.0016145308 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7880 -516.70368 -516.70368 -0.00015698946 0.00075520049 0.00038836192 -0.0016145308 -516.70368 0 7884 -516.70368 -516.70368 -5.6998216e-06 0.0006790626 -0.00079428321 9.812114e-05 -516.70368 0 Loop time of 0.00173807 on 1 procs for 4 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.703678509 -516.703678509 -516.703678509 Force two-norm initial, final = 4.42379e-06 1.61634e-06 Force max component initial, final = 1.2836e-06 6.31481e-07 Final line search alpha, max atom move = 1 6.31481e-07 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001446 | 0.001446 | 0.001446 | 0.0 | 83.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 3.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.27 Other | | 0.0002186 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7884 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.348 | 3.348 | 3.348 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7884 -516.70368 -516.70368 -0.00036830954 0.0012140169 -0.00050138609 -0.0018175594 -516.70368 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: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7884 -516.70368 -516.70368 -0.00036830954 0.0012140169 -0.00050138609 -0.0018175594 -516.70368 0 7900 -516.70368 -516.70368 -0.00019364123 -0.00018119051 -0.00019158271 -0.00020815046 -516.70368 0 8000 -516.70368 -516.70368 -2.7770033e-08 2.5713463e-08 -3.1807989e-07 2.0905632e-07 -516.70368 0 8100 -516.70368 -516.70368 -1.3528073e-09 1.4015052e-08 -1.4791781e-08 -3.2816926e-09 -516.70368 0 8106 -516.70368 -516.70368 -8.9634371e-10 -1.0592074e-09 -3.4662603e-09 1.8364366e-09 -516.70368 0 Loop time of 0.117889 on 1 procs for 222 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 = -516.703678508 -516.703678508 -516.703678508 Force two-norm initial, final = 4.74323e-06 4.01494e-12 Force max component initial, final = 1.44502e-06 2.75579e-12 Final line search alpha, max atom move = 1 2.75579e-12 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094817 | 0.094817 | 0.094817 | 0.0 | 80.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051744 | 0.0051744 | 0.0051744 | 0.0 | 4.39 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.04 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.19 Other | | 0.01763 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9433 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:06 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 ***********************************************************